Gaussian 09 GINC-KIMIK2029 CBGUSER 000065093 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.2503999999999 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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:22SSN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s3s11;s4s12;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-379.inp" -scrdir="/scratch/" chk=000065093.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 R23 1 1 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 5 6 5 13 6 14 7 8 9 15 10 16 11 17 12 18 13 19 14 20 21 22 2.0579 1.7842 1.7837 1.3518 1.352 1.352 1.3519 1.3856 1.3858 1.3905 1.0852 1.3905 1.0852 1.3906 1.0858 1.3905 1.0859 1.3855 1.0839 1.3856 1.084 1.0849 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 6 1 1 3 2 2 4 5 5 9 6 6 10 7 7 11 8 8 12 9 9 13 10 10 14 3 3 11 4 4 12 1 2 3 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 14 14 14 5 6 13 14 3 7 7 4 8 8 9 15 15 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 11 21 21 12 22 22 101.6755 101.6806 116.3676 116.3861 116.5351 119.4152 124.0497 116.5504 119.4357 124.0139 117.9019 122.1801 119.918 117.9162 122.171 119.9128 119.732 120.1463 120.1217 119.7395 120.1428 120.1177 117.9102 121.0022 121.0875 117.9063 121.0072 121.0864 124.0385 115.1668 120.7946 124.0381 115.1735 120.7884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 1 1 13 13 5 5 14 14 6 6 1 1 3 3 2 2 4 4 5 5 15 15 6 6 16 16 7 7 17 17 8 8 18 18 9 9 19 19 10 10 20 20 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 5 5 6 6 5 5 13 13 6 6 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 3 7 4 8 1 7 11 21 2 8 12 22 9 15 9 15 10 16 10 16 11 17 11 17 12 18 12 18 13 19 13 19 14 20 14 20 3 21 3 21 4 22 4 22 -90.0029 -60.0714 119.9956 -60.0851 120.0043 -179.9284 0.0011 -0.0117 -179.9823 -179.9184 -0.0122 -0.0057 -179.9783 179.9348 -0.1266 0.0072 179.9458 179.9276 -0.1403 0.024 179.9561 -0.0054 179.967 -179.9455 0.027 -0.0179 179.9711 -179.9516 0.0374 -0.0041 179.9852 -179.9765 0.0128 0.0018 179.9901 -179.9872 0.0011 0.0133 179.9823 -179.976 -0.007 0.0107 179.9818 -179.9776 -0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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= 5886 NPrTT= 29236 LenC2= 5294 LenP2D= 17144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.99D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00536 0.00583 0.01740 0.01932 0.02207 0.02214 0.02229 0.02237 0.02244 0.02250 0.02251 0.02275 0.02277 0.02294 0.02314 0.02358 0.02453 0.03400 0.11352 0.13371 0.15972 0.16000 0.16000 0.16000 0.16000 0.16008 0.16129 0.17176 0.21079 0.21715 0.22000 0.22422 0.22770 0.24191 0.24440 0.24998 0.25000 0.26071 0.27423 0.31933 0.35295 0.35357 0.35374 0.35380 0.35404 0.35504 0.35522 0.35986 0.42324 0.43690 0.44542 0.44806 0.45620 0.47430 0.48088 0.50630 0.52830 0.53158 0.53985 0.62468 RFO step: Lambda=-4.20057377D-07. 1 2 3 0.00241511 0.00000235 0.00000000 0.00000328 0.00000295 0.00000295 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 4.22303 3.49128 3.49128 2.54777 2.58089 2.54773 2.58090 2.68522 2.68523 2.66362 2.06820 2.66361 2.06820 2.67798 2.06943 2.67799 2.06943 2.66629 2.06711 2.66628 2.06711 2.07063 2.07063 1.80203 1.80203 2.05773 2.05775 2.09928 2.02466 2.15912 2.09931 2.02464 2.15911 2.05449 2.11530 2.11340 2.05448 2.11531 2.11339 2.08427 2.09207 2.10684 2.08428 2.09207 2.10683 2.06273 2.11928 2.10117 2.06273 2.11928 2.10117 2.14800 2.01874 2.11645 2.14798 2.01874 2.11646 -1.39908 0.15720 -3.00152 0.15612 -3.00248 3.12110 -0.00198 -0.00665 3.13608 3.12140 -0.00181 -0.00652 3.13623 -3.11538 0.02932 0.00843 -3.13005 -3.11582 0.02875 0.00811 -3.13050 -0.00636 3.14057 3.13212 -0.00413 -0.00619 3.14067 3.13242 -0.00390 -0.00142 -3.13902 3.13480 -0.00281 -0.00132 -3.13898 3.13496 -0.00270 0.00833 -3.13446 -3.13721 0.00319 0.00807 -3.13474 -3.13741 0.00297 -0.00006 0.00000 0.00000 0.00004 -0.00004 0.00005 -0.00004 -0.00009 -0.00009 0.00009 0.00003 0.00009 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00009 0.00003 0.00009 0.00003 0.00001 0.00001 0.00016 0.00016 -0.00001 -0.00002 0.00006 -0.00011 0.00005 0.00006 -0.00011 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00019 -0.00005 -0.00005 -0.00005 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00067 -0.00014 -0.00013 0.00007 -0.00004 0.00008 -0.00004 -0.00015 -0.00015 0.00005 -0.00008 0.00005 -0.00008 -0.00017 -0.00003 -0.00017 -0.00003 0.00001 -0.00005 0.00001 -0.00005 -0.00003 -0.00003 0.00030 0.00030 -0.00002 -0.00002 0.00027 -0.00026 -0.00004 0.00026 -0.00024 -0.00004 0.00007 0.00004 -0.00010 0.00007 0.00004 -0.00011 -0.00005 0.00011 -0.00006 -0.00005 0.00011 -0.00005 0.00004 -0.00007 0.00003 0.00004 -0.00007 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00128 -0.00204 -0.00163 -0.00193 -0.00158 0.00036 -0.00007 -0.00002 0.00003 0.00030 -0.00008 -0.00004 0.00001 -0.00034 -0.00058 0.00007 -0.00017 -0.00025 -0.00047 0.00010 -0.00011 0.00002 -0.00011 0.00026 0.00013 0.00000 -0.00011 0.00021 0.00010 -0.00010 -0.00014 0.00003 -0.00001 -0.00010 -0.00012 0.00000 -0.00002 0.00010 0.00005 0.00014 0.00009 0.00013 0.00009 0.00015 0.00011 0.00005 0.00003 0.00003 0.00003 -0.00007 0.00004 -0.00007 -0.00012 -0.00013 0.00017 0.00015 0.00017 0.00015 0.00004 0.00000 0.00004 0.00000 0.00019 0.00012 0.00019 0.00012 0.00004 0.00004 0.00020 0.00020 -0.00007 -0.00008 0.00000 -0.00026 0.00026 -0.00002 -0.00025 0.00027 -0.00017 0.00005 0.00012 -0.00017 0.00005 0.00012 -0.00001 -0.00008 0.00009 -0.00002 -0.00008 0.00010 0.00008 0.00016 -0.00023 0.00008 0.00016 -0.00024 -0.00009 0.00015 -0.00007 -0.00008 0.00015 -0.00007 -0.00097 -0.00093 -0.00107 -0.00041 -0.00047 0.00015 0.00031 0.00037 0.00048 0.00011 0.00018 0.00033 0.00045 -0.00043 -0.00051 -0.00059 -0.00067 -0.00034 -0.00037 -0.00041 -0.00044 0.00020 0.00041 0.00028 0.00049 0.00013 0.00033 0.00016 0.00036 0.00041 -0.00018 0.00020 -0.00039 0.00033 -0.00023 0.00013 -0.00043 -0.00073 -0.00084 -0.00015 -0.00026 -0.00058 -0.00072 -0.00003 -0.00016 -0.00062 -0.00010 -0.00010 0.00011 -0.00011 0.00012 -0.00012 -0.00028 -0.00028 0.00022 0.00006 0.00022 0.00007 -0.00013 -0.00003 -0.00013 -0.00003 0.00020 0.00007 0.00020 0.00007 0.00001 0.00001 0.00051 0.00049 -0.00009 -0.00010 0.00028 -0.00051 0.00023 0.00026 -0.00049 0.00023 -0.00010 0.00009 0.00001 -0.00010 0.00008 0.00002 -0.00006 0.00002 0.00004 -0.00007 0.00002 0.00004 0.00012 0.00009 -0.00021 0.00012 0.00009 -0.00021 -0.00009 0.00012 -0.00003 -0.00008 0.00012 -0.00003 0.00031 -0.00296 -0.00271 -0.00233 -0.00205 0.00050 0.00024 0.00035 0.00051 0.00040 0.00010 0.00029 0.00046 -0.00078 -0.00110 -0.00051 -0.00084 -0.00060 -0.00085 -0.00031 -0.00055 0.00022 0.00030 0.00054 0.00062 0.00013 0.00022 0.00037 0.00047 0.00031 -0.00032 0.00023 -0.00040 0.00023 -0.00035 0.00013 -0.00044 -0.00062 -0.00079 0.00000 -0.00016 -0.00045 -0.00063 0.00012 -0.00006 4.22242 3.49117 3.49119 2.54787 2.58078 2.54785 2.58078 2.68494 2.68495 2.66384 2.06827 2.66383 2.06827 2.67785 2.06940 2.67786 2.06940 2.66649 2.06718 2.66648 2.06718 2.07065 2.07064 1.80254 1.80253 2.05764 2.05765 2.09956 2.02415 2.15934 2.09956 2.02415 2.15934 2.05438 2.11539 2.11341 2.05438 2.11539 2.11341 2.08420 2.09209 2.10688 2.08421 2.09209 2.10688 2.06285 2.11937 2.10096 2.06285 2.11936 2.10097 2.14791 2.01886 2.11642 2.14790 2.01886 2.11642 -1.39877 0.15424 -3.00423 0.15379 -3.00453 3.12161 -0.00175 -0.00630 3.13659 3.12180 -0.00171 -0.00623 3.13668 -3.11616 0.02822 0.00791 -3.13089 -3.11642 0.02791 0.00781 -3.13105 -0.00614 3.14087 3.13266 -0.00351 -0.00607 3.14089 3.13280 -0.00343 -0.00111 -3.13934 3.13502 -0.00321 -0.00109 -3.13933 3.13509 -0.00315 0.00771 -3.13525 -3.13721 0.00302 0.00762 -3.13537 -3.13729 0.00291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000045 0.007649 0.002415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.907186e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 5 6 5 13 6 14 7 8 9 15 10 16 11 17 12 18 13 19 14 20 21 22 2.2347 1.8475 1.8475 1.3482 1.3657 1.3482 1.3658 1.421 1.421 1.4095 1.0944 1.4095 1.0944 1.4171 1.0951 1.4171 1.0951 1.4109 1.0939 1.4109 1.0939 1.0957 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 5 6 1 1 3 2 2 4 5 5 9 6 6 10 7 7 11 8 8 12 9 9 13 10 10 14 3 3 11 4 4 12 1 2 3 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 14 14 14 5 6 13 14 3 7 7 4 8 8 9 15 15 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 11 21 21 12 22 22 103.2488 103.249 117.899 117.9005 120.2797 116.0042 123.7083 120.2814 116.0031 123.7077 117.7134 121.1978 121.0886 117.713 121.1984 121.0884 119.4196 119.8667 120.713 119.4202 119.8665 120.7126 118.1858 121.4257 120.3881 118.1856 121.4256 120.3884 123.0711 115.6652 121.2637 123.0703 115.6655 121.2641 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 5 2 2 1 1 13 13 5 5 14 14 6 6 1 1 3 3 2 2 4 4 5 5 15 15 6 6 16 16 7 7 17 17 8 8 18 18 9 9 19 19 10 10 20 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 5 5 6 6 5 5 13 13 6 6 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 3 7 4 8 1 7 11 21 2 8 12 22 9 15 9 15 10 16 10 16 11 17 11 17 12 18 12 18 13 19 13 19 14 20 14 20 3 21 3 21 4 22 4 -80.1613 9.0068 -171.9744 8.9451 -172.0295 178.8261 -0.1137 -0.3809 179.6841 178.8431 -0.1039 -0.3736 179.6925 -178.4984 1.68 0.483 -179.3386 -178.5235 1.6474 0.4648 -179.3643 -0.3643 179.9413 179.4575 -0.2369 -0.3547 179.9472 179.4746 -0.2234 -0.0813 -179.8527 179.6105 -0.1609 -0.0755 -179.8504 179.62 -0.155 0.4773 -179.5913 -179.7488 0.1826 0.4623 -179.6074 -179.7603 -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|-DE/DX = 0.0|-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 0 212.2503999999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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:22SSN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s3s11;s4s12;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057875 0.000000 2.676882 3.310227 0.000000 3.310448 2.676842 5.293675 0.000000 1.784213 2.984013 1.351779 4.383494 0.000000 2.983731 1.783686 4.382885 1.352047 3.719304 0.000000 2.744357 4.031280 2.417536 4.733168 1.385560 4.249086 0.000000 4.031485 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140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74111 1.22723 0.97904 1.00655 1.08160 0.94415 1.79622 1.80335 1.79597 0.21048 0.20996 0.21065 0.68100 0.76517 0.67230 0.47384 0.67997 0.59912 0.74111 1.22723 0.97904 1.00656 1.08158 0.94419 1.79623 1.80335 1.79597 0.21047 0.20996 0.21065 0.68107 0.76522 0.67234 0.47372 0.67972 0.59911 1.15977 0.83027 0.89338 0.73324 0.88151 1.07141 0.97461 0.02095 0.23654 0.10693 1.15977 0.83027 0.89336 0.73328 0.88146 1.07149 0.97450 0.02084 0.23665 0.10710 1.17435 0.81408 0.75560 0.57405 0.84163 0.88462 0.86929 0.10349 0.13386 0.20518 1.17435 0.81408 0.75561 0.57415 0.84167 0.88467 0.86917 0.10339 0.13381 0.20532 1.17435 0.81408 0.75846 0.48807 0.86673 0.87316 0.89828 0.13904 -0.04602 0.20329 1.17435 0.81408 0.75846 0.48817 0.86674 0.87310 0.89820 0.13900 -0.04595 0.20337 1.17441 0.81413 0.76420 0.46988 0.83749 0.90429 0.87698 0.07266 0.15290 0.09485 1.17441 0.81413 0.76419 0.46982 0.83756 0.90430 0.87696 0.07260 0.15289 0.09482 1.17435 0.81414 0.75817 0.48851 0.86448 0.90112 0.87511 0.16984 0.10226 0.02643 1.17435 0.81414 0.75816 0.48863 0.86448 0.90108 0.87506 0.16980 0.10220 0.02653 1.17439 0.81414 0.77249 0.47475 0.83381 0.86528 0.90501 0.17921 0.15996 0.18588 1.17439 0.81414 0.77249 0.47479 0.83385 0.86530 0.90491 0.17917 0.15997 0.18588 0.51534 0.21653 0.51536 0.21657 0.51888 0.23177 0.51886 0.23182 0.51731 0.23978 0.51727 0.23987 0.52109 0.22622 0.52110 0.22623 -0.0018 -6.4682 0.0003 6.4682 -80.0653 -98.0450 -91.8449 0.0006 -0.0005 -0.0004 9.9198 -8.0600 -1.8598 0.0006 -0.0005 -0.0004 0.0012 -100.7698 0.0063 -0.0035 -80.5038 0.0070 -0.0067 -35.9842 -0.0019 0.5648 -3236.6548 -1037.9827 -518.8093 0.0022 153.6683 0.0073 -0.0083 18.1567 -0.0027 -700.9761 -631.0550 -259.8512 0.0005 -25.7105 0.0095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.2503999999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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:22SSN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s3s11;s4s12;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234733 0.000000 2.782596 3.212918 0.000000 3.212830 2.782609 3.429427 0.000000 1.847504 3.209319 1.348221 3.585394 0.000000 3.209325 1.847508 3.584885 1.348202 3.854712 0.000000 2.781074 4.556380 2.441961 4.729686 1.420956 5.188475 0.000000 4.556466 2.781066 4.728636 2.441945 5.188150 1.420962 6.553723 0.000000 4.097375 5.608854 2.827508 5.547877 2.422550 6.082811 1.409527 7.372388 0.000000 5.608892 4.097371 5.546906 2.827483 6.082642 2.422548 7.372695 1.409523 8.078073 0.000000 4.613005 5.611568 2.441117 5.440163 2.766548 5.907361 2.440768 7.043578 1.417127 7.665306 0.000000 5.611541 4.613020 5.439593 2.441105 5.907547 2.766552 7.044418 2.440774 7.665955 1.417130 7.293447 0.000000 4.046304 4.539842 1.365750 4.457887 2.325112 4.752881 2.775968 5.781296 2.426486 6.433076 1.410938 6.204634 0.000000 4.539764 4.046326 4.457702 1.365751 4.753352 2.325115 5.782487 2.775974 6.434174 2.426481 6.205165 1.410933 5.252407 0.000000 2.890346 4.971837 3.423484 5.230387 2.197282 5.704825 1.094446 7.109590 2.185798 7.957507 3.442210 7.612511 3.869906 6.305269 0.000000 4.972006 2.890331 5.228996 3.423473 5.704192 2.197295 7.109148 1.094445 7.956659 2.185791 7.611107 3.442214 6.303578 3.869914 7.653121 0.000000 4.954225 6.626082 3.922578 6.513819 3.422758 7.115546 2.173323 8.427632 1.095093 9.105406 2.189221 8.623927 3.429203 7.350840 2.520030 9.028484 0.000000 6.626151 4.954219 6.512660 3.922554 7.115242 3.422757 8.427773 2.173318 9.105169 1.095093 8.622973 2.189220 7.349447 3.429196 9.029210 2.520019 10.143279 0.000000 5.706485 6.624521 3.420766 6.342268 3.859671 6.838367 3.442692 7.899445 2.195737 8.433022 1.093866 8.015757 2.179159 6.981801 4.364736 8.469601 2.546780 9.348550 0.000000 6.624483 5.706502 6.341762 3.420760 6.838628 3.859676 7.900444 3.442695 8.433858 2.195739 8.015894 1.093866 6.981354 2.179159 8.471215 4.364734 9.349746 2.546774 8.657360 0.000000 4.870916 4.932739 2.088589 4.772263 3.294749 4.966517 3.870783 5.774203 3.434268 6.320200 2.189992 6.155706 1.095733 5.400589 4.964182 6.250428 4.358947 7.134375 2.532947 6.865280 0.000000 4.932612 4.870933 4.772329 2.088593 4.967213 3.294747 5.775796 3.870789 6.321796 3.434268 6.156699 2.189992 5.400955 1.095732 6.252563 4.964191 7.136342 4.358946 6.866221 2.532954 5.611423 0.000000 1.0055488 0.3324293 0.2884067 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= 166 166 166 166 166 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 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= 5886 NPrTT= 29236 LenC2= 5265 LenP2D= 16912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.18D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1290.42005940312 -1290.44160569545 -0.021546292329 -1290.58802357227 -0.146417876824 -1290.59025927909 -0.002235706819 -1290.61092570784 -0.020666428745 -1290.61201923945 -0.001093531611 -1290.61207772870 -0.000058489255 -1290.61210283169 -0.000025102985 -1290.61210443641 -0.000001604717 -1290.61206937899 0.000035057416 -1290.61207002690 -0.000000647915 -1290.61207000768 0.000000019227 -1290.61207003855 -0.000000030873 -1290.61207003978 -0.000000001227 -1290.61207004012 -0.000000000340 -1290.61207004014 -0.000000000026 -1290.61207004014 0.000000000002 -1290.61207004 17 1.287219626548e+03 -5.067866886672e+03 1.477362124062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.94311571e-04 -2.54477138e+00 1.28384309e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.019710561 0.021473229 0.065887646 0.019593419 0.021558640 -0.065923548 -0.001807709 0.002173936 -0.002613141 0.001668943 0.002216307 0.002512973 -0.002812243 0.006178494 -0.013046465 0.003184346 0.005807713 0.013113650 0.004334069 -0.008354919 0.015894926 -0.004418146 -0.008150464 -0.015770474 -0.005100982 -0.016192756 0.010491941 0.005102091 -0.016216716 -0.010551016 -0.008655238 -0.012775311 0.000705627 0.008703344 -0.012706532 -0.000569752 -0.004089349 0.013454954 -0.018017464 0.004080093 0.013348262 0.017900352 0.005424009 0.001856940 0.003297730 -0.005438533 0.001851655 -0.003317814 -0.000195609 -0.005302930 0.003903626 0.000183058 -0.005284513 -0.003888902 -0.005025536 -0.003785113 -0.002883092 0.004977622 -0.003738377 0.002863119 -0.004563094 0.001285237 -0.006536409 0.004566005 0.001302264 0.006546488 0.065923548 0.014685773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1290.63767141892 -1290.63915755329 -0.001486134379 -1290.63915131873 0.000006234560 -1290.63916984213 -0.000018523395 -1290.63917470912 -0.000004866994 -1290.63962029101 -0.000445581891 -1290.63962162476 -0.000001333750 -1290.63962125980 0.000000364961 -1290.63962170268 -0.000000442874 -1290.63962170616 -0.000000003483 -1290.63962170702 -0.000000000862 -1290.63962170708 -0.000000000053 -1290.63962170709 -0.000000000019 -1290.63962171 13 1.286023402527e+03 -5.022976510794e+03 1.455884563425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.112281 -88.112279 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74116 1.22717 0.98001 1.00624 1.09580 0.92866 1.79668 1.80141 1.79378 0.21122 0.21045 0.21220 0.67330 0.73658 0.62387 0.57754 0.66876 0.64309 0.74116 1.22717 0.98001 1.00624 1.09579 0.92866 1.79669 1.80139 1.79379 0.21122 0.21045 0.21220 0.67340 0.73636 0.62399 0.57783 0.66843 0.64319 1.15972 0.83035 0.88593 0.74184 1.02994 0.89709 1.00875 0.23305 -0.00356 0.16248 1.15972 0.83035 0.88593 0.74183 1.02971 0.89716 1.00892 0.23305 -0.00388 0.16276 1.17444 0.81412 0.75798 0.57636 0.84696 0.83313 0.86906 0.11614 0.06901 0.17905 1.17444 0.81412 0.75798 0.57635 0.84686 0.83318 0.86910 0.11626 0.06881 0.17910 1.17437 0.81416 0.75565 0.50445 0.85159 0.88147 0.88489 -0.00173 0.13891 0.15770 1.17437 0.81416 0.75565 0.50445 0.85151 0.88152 0.88491 -0.00146 0.13888 0.15748 1.17446 0.81418 0.76322 0.49024 0.86694 0.84858 0.87638 0.15560 0.04836 0.12404 1.17446 0.81418 0.76322 0.49024 0.86680 0.84866 0.87644 0.15564 0.04824 0.12413 1.17439 0.81421 0.75587 0.50501 0.87242 0.87712 0.86622 0.13936 0.16241 0.01630 1.17439 0.81421 0.75587 0.50501 0.87234 0.87719 0.86622 0.13950 0.16235 0.01624 1.17444 0.81419 0.77147 0.48876 0.83489 0.83763 0.90420 0.16978 0.17315 0.17989 1.17444 0.81419 0.77147 0.48876 0.83480 0.83772 0.90420 0.16983 0.17311 0.17988 0.51254 0.24185 0.51254 0.24185 0.51432 0.24349 0.51432 0.24349 0.51308 0.25350 0.51308 0.25350 0.51583 0.24046 0.51583 0.24047 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 S S N N C C C C C C C C C C H H H H H H H H 0.072082 0.072032 0.054414 0.054441 -0.236244 -0.236202 -0.161457 -0.161483 -0.162006 -0.162004 -0.183306 -0.183312 -0.348397 -0.348400 0.245610 0.245605 0.242189 0.242186 0.233422 0.233420 0.243705 0.243705 0.00000 -7.30253116e-04 -1.07308693e+00 -9.33680277e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0019 -2.7275 -0.0024 2.7275 -72.9964 -93.2527 -89.8302 -0.0033 -11.5892 0.0013 12.3634 -7.8929 -4.4705 -0.0033 -11.5892 0.0013 -0.1113 -66.6158 -0.1339 -0.0040 -59.3917 -0.0457 -0.0191 -12.6688 -0.0461 -10.2986 -3243.9292 -1088.6155 -674.6007 0.0488 226.4498 0.0015 -0.2648 369.7048 -0.2336 -688.0799 -596.1945 -288.3267 -0.0281 159.0534 0.0021 0 -1290.6396217 9.28E-9 6.044E-5 9.1918853,-5.868211,-3.3236743,-0.0024167,-8.6163002,0.0009468 C01 [X(C10H8N2S2)] -0.0007303 -1.0730869 -0.0009337 @ 0.000000368 -0.000016903 -0.000074942 -0.000004379 -0.000020197 0.000074420 -0.000042200 -0.000036092 -0.000037738 0.000040312 -0.000038797 0.000046369 -0.000111310 -0.000016919 0.000052538 0.000115639 -0.000016869 -0.000064221 0.000146243 0.000117285 -0.000034299 -0.000149536 0.000114467 0.000034793 -0.000057321 -0.000110675 -0.000011884 0.000058583 -0.000112250 0.000012781 -0.000053970 0.000071473 0.000116665 0.000054379 0.000071979 -0.000117714 0.000095573 0.000030529 -0.000070746 -0.000095958 0.000032594 0.000069664 0.000024349 0.000000078 0.000043662 -0.000019548 0.000005605 -0.000039151 0.000001672 0.000011084 0.000003152 -0.000002537 0.000010771 -0.000003833 -0.000004784 -0.000029545 -0.000008555 0.000002866 -0.000031491 0.000006879 -0.000002653 -0.000019120 0.000008581 0.000004212 -0.000017005 -0.000006423 212.2503999999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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:22SSN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s3s11;s4s12;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000065093 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.2503999999999 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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:22SSN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s3s11;s4s12;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10062.inp" -scrdir="/scratch/" chk=000065093-Freq.chk nprocshared=8 mem=31GB #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 000065093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000286 0.000081 0.071295 0.036659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.261962e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 990.4289086158 172 392 172 57 57 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 0 212.2503999999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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:22SSN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s3s11;s4s12;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234734 0.000000 2.782597 3.212918 0.000000 3.212830 2.782609 3.429427 0.000000 1.847504 3.209319 1.348221 3.585395 0.000000 3.209325 1.847508 3.584884 1.348202 3.854711 0.000000 2.781074 4.556380 2.441961 4.729686 1.420956 5.188474 0.000000 4.556466 2.781066 4.728635 2.441945 5.188149 1.420963 6.553722 0.000000 4.097375 5.608855 2.827508 5.547877 2.422550 6.082810 1.409527 7.372388 0.000000 5.608892 4.097371 5.546905 2.827483 6.082642 2.422548 7.372694 1.409523 8.078073 0.000000 4.613005 5.611568 2.441117 5.440163 2.766548 5.907360 2.440768 7.043578 1.417127 7.665306 0.000000 5.611541 4.613019 5.439592 2.441105 5.907546 2.766552 7.044417 2.440774 7.665955 1.417130 7.293447 0.000000 4.046304 4.539842 1.365750 4.457887 2.325111 4.752880 2.775968 5.781296 2.426486 6.433076 1.410938 6.204633 0.000000 4.539764 4.046326 4.457702 1.365751 4.753352 2.325115 5.782487 2.775974 6.434174 2.426481 6.205166 1.410933 5.252407 0.000000 2.890346 4.971838 3.423484 5.230387 2.197283 5.704825 1.094445 7.109590 2.185798 7.957507 3.442210 7.612511 3.869906 6.305269 0.000000 4.972007 2.890331 5.228996 3.423474 5.704192 2.197295 7.109149 1.094445 7.956659 2.185791 7.611107 3.442213 6.303578 3.869914 7.653121 0.000000 4.954225 6.626083 3.922579 6.513819 3.422759 7.115545 2.173323 8.427632 1.095093 9.105406 2.189222 8.623927 3.429203 7.350841 2.520030 9.028485 0.000000 6.626151 4.954218 6.512660 3.922554 7.115242 3.422758 8.427772 2.173318 9.105169 1.095093 8.622973 2.189220 7.349447 3.429196 9.029210 2.520019 10.143279 0.000000 5.706485 6.624521 3.420766 6.342268 3.859671 6.838366 3.442692 7.899445 2.195737 8.433022 1.093866 8.015757 2.179160 6.981802 4.364736 8.469601 2.546780 9.348550 0.000000 6.624483 5.706502 6.341761 3.420760 6.838628 3.859676 7.900444 3.442695 8.433857 2.195739 8.015894 1.093866 6.981354 2.179158 8.471215 4.364734 9.349747 2.546774 8.657360 0.000000 4.870916 4.932740 2.088589 4.772264 3.294749 4.966517 3.870783 5.774203 3.434268 6.320200 2.189992 6.155705 1.095733 5.400590 4.964182 6.250428 4.358947 7.134375 2.532946 6.865281 0.000000 4.932612 4.870933 4.772328 2.088592 4.967213 3.294747 5.775796 3.870788 6.321796 3.434267 6.156699 2.189991 5.400955 1.095731 6.252563 4.964190 7.136343 4.358945 6.866221 2.532953 5.611424 0.000000 C10H8N2S2 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 0 212.2503999999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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:22SSN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s3s11;s4s12;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0055487 0.3324293 0.2884067 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= 5886 NPrTT= 29236 LenC2= 5265 LenP2D= 16912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.18D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1290.42486377473 -1290.12582496322 0.299038811512 -1290.48772563029 -0.361900667077 -1290.59067257285 -0.102946942551 -1290.63175928970 -0.041086716850 -1290.63879840609 -0.007039116390 -1290.63952931104 -0.000730904953 -1290.63966702355 -0.000137712506 -1290.63967642865 -0.000009405108 -1290.63963830558 0.000038123075 -1290.63963826326 0.000000042321 -1290.63963842516 -0.000000161900 -1290.63963858339 -0.000000158236 -1290.63963859883 -0.000000015440 -1290.63963859898 -0.000000000146 -1290.63963859903 -0.000000000049 -1290.63963859905 -0.000000000017 -1290.63963860 17 1.286023382435e+03 -5.022976590238e+03 1.455884660588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383687. IVT= 110034 IEndB= 110034 NGot= 4160749568 MDV= 4049954654 LenX= 4049954654 LenY= 4049924629 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= 14878 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280415. 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= 14878 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= 9.50D-15 1.45D-09 XBig12= 4.24D+02 8.20D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.50D-15 1.45D-09 XBig12= 7.87D+01 2.13D+00. 66 vectors produced by pass 2 Test12= 9.50D-15 1.45D-09 XBig12= 9.09D-01 1.89D-01. 66 vectors produced by pass 3 Test12= 9.50D-15 1.45D-09 XBig12= 1.30D-03 5.15D-03. 54 vectors produced by pass 4 Test12= 9.50D-15 1.45D-09 XBig12= 1.86D-07 4.53D-05. 14 vectors produced by pass 5 Test12= 9.50D-15 1.45D-09 XBig12= 1.98D-11 4.44D-07. 3 vectors produced by pass 6 Test12= 9.50D-15 1.45D-09 XBig12= 2.32D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.334 -0.014 142.701 -20.717 0.001 109.930 377.929 -0.043 304.301 -80.309 0.002 247.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT645.900S 2017-05-30T02:29:39.000+02:00 -88.11229 -88.11229 -14.00596 -14.00595 -9.97230 -9.97229 -9.94470 -9.94469 -9.93255 -9.93255 -9.92752 -9.92751 -9.92057 -9.92057 -7.71169 -7.71169 -5.73655 -5.73651 -5.72999 -5.72998 -5.72004 -5.72004 -0.87986 -0.87780 -0.74414 -0.73904 -0.73890 -0.71674 -0.67578 -0.62667 -0.58246 -0.58108 -0.56364 -0.54197 -0.47407 -0.46664 -0.44846 -0.44020 -0.42355 -0.41652 -0.39204 -0.37455 -0.37021 -0.36880 -0.36098 -0.35644 -0.33610 -0.32098 -0.29858 -0.27336 -0.27135 -0.26104 -0.26009 -0.21335 -0.20971 -0.20547 -0.19864 -0.10069 -0.06597 -0.06390 -0.05264 -0.05147 0.01408 0.02643 0.07753 0.07856 0.10629 0.10750 0.12380 0.12434 0.12738 0.12892 0.14375 0.14612 0.17548 0.20387 0.21351 0.21766 0.22012 0.22819 0.25136 0.25447 0.25954 0.27049 0.28349 0.29852 0.31362 0.32207 0.32415 0.32955 0.33666 0.34367 0.34500 0.34969 0.36508 0.37220 0.37339 0.38685 0.38985 0.39651 0.39653 0.40030 0.40328 0.42033 0.43207 0.44932 0.45207 0.46823 0.47188 0.50067 0.53330 0.53835 0.56114 0.56200 0.57156 0.58557 0.59212 0.59753 0.61342 0.61634 0.64537 0.65222 0.66908 0.68157 0.69692 0.72133 0.76542 0.78019 0.84584 0.85920 0.88267 0.88672 0.89202 0.91523 0.91929 0.93247 0.96895 0.97089 0.98308 1.03797 1.10444 1.10887 1.15302 1.16890 1.25890 1.26058 1.35901 1.38402 1.47012 1.47156 5.08761 5.10622 5.12929 5.14377 5.16931 5.26183 7.37229 7.42818 22.30122 22.30850 22.47065 22.47289 22.53533 22.53976 22.61624 22.61964 22.71202 22.71203 31.52910 31.53117 191.61419 191.66337 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 S S N N C C C C C C C C C C H H H H H H H H 0.072126 0.072078 0.054398 0.054424 -0.236269 -0.236226 -0.161523 -0.161550 -0.162016 -0.162014 -0.183313 -0.183319 -0.348332 -0.348336 0.245631 0.245626 0.242200 0.242197 0.233415 0.233413 0.243695 0.243695 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S N N C C C C C C C C C C 0.072126 0.072078 0.054398 0.054424 -0.236269 -0.236226 0.084108 0.084076 0.080184 0.080182 0.050102 0.050094 -0.104637 -0.104641 0.00000 -3.41150832e-04 -1.07304519e+00 -3.91324815e-04 2.15333651e+02 -1.39400172e-02 1.42700718e+02 -2.07167706e+01 5.26184365e-04 1.09930159e+02 -0.0010 0.0016 0.0024 5.5100 10.2808 15.3372 25.2822 26.6997 45.6849 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 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