Gaussian 09 GINC-KIMIK2020 CBGUSER 000297896 EM64L-G09RevD.01 21-Apr-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 180.18539999999996 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,7,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(11,12)/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:19SN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;s4;s2s4;s3s4;s5;s5;s6;s7;s8s10;s9s11;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10548.inp" -scrdir="/scratch/" chk=000297896.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 000297896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 2 3 6 7 5 6 7 8 9 10 11 12 14 13 15 12 16 13 17 18 19 1.5695 1.5695 1.4089 1.4089 1.4197 1.4504 1.4504 1.43 1.43 1.386 1.386 1.3749 1.088 1.3749 1.088 1.4159 1.0886 1.4159 1.0887 1.0909 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 5 5 6 4 4 8 2 2 4 3 3 4 5 5 12 5 5 13 6 6 12 7 7 13 8 8 10 9 9 11 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 3 6 7 6 7 7 8 9 9 4 10 10 4 11 11 12 14 14 13 15 15 12 16 16 13 17 17 10 18 18 11 19 19 115.0238 120.6013 120.6006 118.2665 118.2666 123.4669 119.4465 119.4468 121.1068 120.1533 118.9388 120.9079 120.1541 118.9383 120.9076 120.7291 118.5333 120.7376 120.729 118.5341 120.7369 119.6273 120.1976 120.175 119.6274 120.1969 120.1757 121.0227 120.517 118.4603 121.0226 120.5162 118.4612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 1 1 1 1 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 2 2 4 4 3 3 4 4 5 5 14 14 5 5 15 15 6 6 16 16 7 7 17 17 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 2 3 6 6 7 7 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 13 13 13 13 12 12 12 12 13 13 13 13 6 7 4 10 4 11 8 9 8 9 2 10 2 10 3 11 3 11 12 14 12 14 13 15 13 15 12 16 12 16 13 17 13 17 10 18 10 18 11 19 11 19 8 18 8 18 9 19 9 19 0.0084 -0.0047 -0.0014 179.9975 -0.0059 179.9971 -0.0069 179.9921 179.9969 -0.0042 179.9938 -0.0052 -0.0102 179.9909 -179.99 0.007 0.014 -179.989 0.0114 -179.9846 -179.9875 0.0164 -0.0007 179.9968 179.9982 -0.0043 -179.9862 0.0122 0.0128 -179.9889 179.9922 -0.0056 -0.0048 179.9974 -0.0039 179.9991 179.9921 -0.005 0.003 -179.9979 -179.9944 0.0047 -0.0083 179.9888 179.9933 -0.0095 -0.0002 -179.9993 179.9975 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 4465 NPrTT= 22868 LenC2= 4203 LenP2D= 14905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.87D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01570 0.01660 0.01667 0.01755 0.01823 0.01851 0.01929 0.01996 0.02016 0.02079 0.02082 0.02114 0.02145 0.02224 0.02236 0.02523 0.15717 0.15993 0.16000 0.16000 0.16000 0.16021 0.19269 0.22060 0.22202 0.23332 0.23758 0.24881 0.25000 0.26025 0.33312 0.34705 0.34711 0.34966 0.34969 0.35041 0.35051 0.36391 0.36688 0.37856 0.39852 0.41088 0.42146 0.42677 0.44555 0.46742 0.46815 0.48760 0.49006 0.50595 0.56904 RFO step: Lambda=-1.26570681D-05 EMin= 1.56960471D-02 1 2 0.00096985 0.00000065 0.00000089 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.23870 3.23871 2.68361 2.68362 2.72099 2.76600 2.76600 2.72281 2.72281 2.66555 2.66555 2.63894 2.07067 2.63894 2.07067 2.68572 2.06632 2.68572 2.06632 2.06931 2.06931 1.97404 2.05326 2.05325 2.06813 2.06814 2.14691 2.08164 2.08164 2.11990 2.16945 2.01336 2.10038 2.16945 2.01335 2.10038 2.11252 2.06847 2.10220 2.11252 2.06847 2.10220 2.09821 2.05930 2.12567 2.09821 2.05931 2.12567 2.10549 2.09544 2.08226 2.10549 2.09544 2.08226 -0.00002 0.00001 -0.00001 3.14159 0.00002 -3.14156 0.00003 -3.14155 -3.14158 0.00003 -3.14157 0.00002 0.00004 -3.14156 3.14156 -0.00004 -0.00005 3.14153 -0.00005 3.14153 3.14153 -0.00008 0.00000 -3.14159 -3.14157 0.00002 3.14154 -0.00005 -0.00004 3.14154 -3.14157 0.00002 0.00003 -3.14157 0.00002 -3.14158 -3.14156 0.00002 -0.00002 3.14158 3.14158 -0.00002 0.00002 -3.14156 -3.14156 0.00004 0.00000 -3.14159 -3.14159 0.00001 -0.00003 -0.00003 -0.00084 -0.00084 -0.00014 -0.00007 -0.00007 0.00007 0.00007 -0.00021 -0.00021 -0.00013 -0.00012 -0.00013 -0.00012 0.00009 -0.00007 0.00009 -0.00007 -0.00004 -0.00004 0.00106 -0.00083 -0.00083 -0.00021 -0.00021 0.00042 0.00009 0.00009 -0.00019 0.00008 -0.00040 0.00032 0.00008 -0.00040 0.00032 -0.00005 -0.00006 0.00011 -0.00005 -0.00006 0.00011 -0.00022 0.00032 -0.00010 -0.00022 0.00032 -0.00010 0.00007 0.00008 -0.00015 0.00007 0.00008 -0.00015 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 -0.00116 -0.00116 -0.00022 -0.00022 0.00042 0.00067 0.00067 0.00025 0.00025 -0.00008 -0.00008 0.00041 0.00020 0.00041 0.00020 0.00036 0.00010 0.00036 0.00010 0.00011 0.00011 0.00123 -0.00041 -0.00041 -0.00008 -0.00008 0.00015 -0.00007 -0.00007 0.00015 -0.00029 0.00016 0.00013 -0.00029 0.00016 0.00013 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00008 -0.00001 0.00009 -0.00008 -0.00001 0.00009 0.00007 0.00005 -0.00013 0.00007 0.00005 -0.00013 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00178 0.00178 -0.00122 -0.00122 -0.00078 -0.00105 -0.00105 -0.00009 -0.00009 -0.00023 -0.00023 -0.00067 -0.00056 -0.00067 -0.00056 -0.00014 -0.00031 -0.00014 -0.00031 -0.00025 -0.00025 0.00161 -0.00198 -0.00198 -0.00063 -0.00063 0.00126 0.00044 0.00044 -0.00088 0.00055 -0.00151 0.00096 0.00055 -0.00151 0.00096 -0.00025 -0.00034 0.00059 -0.00025 -0.00034 0.00059 -0.00077 0.00169 -0.00092 -0.00077 0.00169 -0.00092 0.00024 0.00042 -0.00067 0.00024 0.00042 -0.00067 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00004 0.00003 0.00005 0.00004 0.00005 0.00005 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00062 0.00062 -0.00144 -0.00144 -0.00036 -0.00037 -0.00037 0.00016 0.00016 -0.00030 -0.00030 -0.00026 -0.00036 -0.00026 -0.00036 0.00022 -0.00021 0.00022 -0.00021 -0.00014 -0.00014 0.00284 -0.00239 -0.00239 -0.00071 -0.00071 0.00141 0.00037 0.00037 -0.00073 0.00026 -0.00135 0.00109 0.00026 -0.00135 0.00109 -0.00021 -0.00038 0.00060 -0.00021 -0.00038 0.00060 -0.00085 0.00168 -0.00083 -0.00085 0.00168 -0.00083 0.00031 0.00048 -0.00079 0.00031 0.00048 -0.00079 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00004 0.00003 0.00005 0.00003 0.00004 0.00005 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00004 0.00003 0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 3.23932 3.23933 2.68217 2.68218 2.72063 2.76563 2.76563 2.72297 2.72297 2.66524 2.66524 2.63868 2.07031 2.63868 2.07031 2.68594 2.06611 2.68594 2.06611 2.06917 2.06917 1.97688 2.05088 2.05086 2.06743 2.06743 2.14833 2.08201 2.08200 2.11917 2.16971 2.01201 2.10147 2.16972 2.01200 2.10147 2.11231 2.06808 2.10280 2.11230 2.06808 2.10280 2.09736 2.06098 2.12484 2.09736 2.06099 2.12484 2.10580 2.09592 2.08146 2.10581 2.09592 2.08146 0.00000 0.00000 0.00000 -3.14159 0.00002 -3.14159 0.00001 -3.14158 -3.14159 0.00000 -3.14158 0.00001 0.00002 -3.14158 3.14157 -0.00001 -0.00002 3.14158 -0.00001 3.14158 3.14158 -0.00002 0.00000 -3.14159 -3.14159 0.00000 3.14158 -0.00002 -0.00001 3.14158 -3.14158 0.00001 0.00000 3.14159 0.00001 -3.14159 -3.14158 0.00001 0.00000 3.14158 3.14159 -0.00001 0.00001 -3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001059 0.000228 0.005479 0.000970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.446978e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 2 3 6 7 5 6 7 8 9 10 11 12 14 13 15 12 16 13 17 18 19 1.7138 1.7139 1.4201 1.4201 1.4399 1.4637 1.4637 1.4408 1.4408 1.4105 1.4105 1.3965 1.0958 1.3965 1.0958 1.4212 1.0935 1.4212 1.0935 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 2 1 1 5 5 6 4 4 8 2 2 4 3 3 4 5 5 12 5 5 13 6 6 12 7 7 13 8 8 10 9 9 11 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 3 6 7 6 7 7 8 9 9 4 10 10 4 11 11 12 14 14 13 15 15 12 16 16 13 17 17 10 18 18 11 19 19 113.1043 117.6433 117.6427 118.4953 118.4956 123.0091 119.2693 119.2692 121.4615 124.3001 115.3571 120.3428 124.3005 115.3567 120.3428 121.0385 118.5144 120.4472 121.0383 118.5144 120.4473 120.2186 117.9893 121.7921 120.2183 117.9897 121.792 120.6355 120.0601 119.3044 120.6358 120.0597 119.3044 -DE/DX = 0.0011|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-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 = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 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 3 2 1 1 1 1 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 2 2 4 4 3 3 4 4 5 5 14 14 5 5 15 15 6 6 16 16 7 7 17 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 2 3 6 6 7 7 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 13 13 13 13 12 12 12 12 13 13 13 6 7 4 10 4 11 8 9 8 9 2 10 2 10 3 11 3 11 12 14 12 14 13 15 13 15 12 16 12 16 13 17 13 17 10 18 10 18 11 19 11 19 8 18 8 18 9 19 9 -0.001 0.0006 -0.0004 -180.0001 0.0014 -179.9982 0.0016 -179.9974 -179.9995 0.0015 -179.9986 0.001 0.0025 -179.9978 179.9981 -0.0024 -0.003 179.9965 -0.0028 179.9966 179.9962 -0.0044 0.0002 -180.0 -179.9988 0.001 179.9971 -0.0031 -0.0025 179.9972 -179.9989 0.0009 0.0015 180.0013 0.0013 -179.9995 -179.9981 0.0011 -0.001 179.999 179.9991 -0.0009 0.0014 -179.9979 -179.9983 0.0024 0.0002 -179.9999 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-0.97379 0.31391 0.08858 0.17002 2.14293 0.16222 2.37738 -1.37689 0.23822 0.68633 -0.86020 -1.39997 1.85789 -2.07142 0.00001 0.04462 0.09638 -0.11254 -0.05555 0.06685 -0.09415 0.03596 0.01392 -0.02949 0.00295 0.06602 -0.04337 -0.02687 -0.03843 -0.03476 -0.02276 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74119 1.22712 0.97987 1.00517 1.15203 0.75015 1.80390 1.79070 1.79992 0.20829 0.21143 0.20971 0.79270 0.61098 0.73076 0.44458 0.12306 0.62881 1.15981 0.83011 0.88327 0.92833 0.97919 1.04023 0.90310 0.18373 0.21016 0.37223 1.15981 0.83011 0.88327 0.92834 0.97952 1.03989 0.90310 0.18426 0.20963 0.37223 1.17429 0.81371 0.74868 0.50301 0.93534 0.91617 0.76856 -0.04753 -0.06596 0.22488 1.17433 0.81380 0.75846 0.42395 0.91430 0.93861 0.76949 -0.39167 -0.08972 0.20137 1.17433 0.81390 0.76285 0.33312 0.82918 0.95152 0.81385 -0.01046 -0.02237 0.21690 1.17433 0.81390 0.76285 0.33312 0.82911 0.95159 0.81385 -0.01026 -0.02257 0.21690 1.17432 0.81402 0.75075 0.54184 0.94372 0.91833 0.77614 0.19595 0.10280 0.24631 1.17432 0.81402 0.75075 0.54184 0.94376 0.91829 0.77614 0.19606 0.10269 0.24631 1.17431 0.81408 0.74928 0.54400 0.92199 0.93408 0.78387 0.06603 0.15526 0.23226 1.17431 0.81408 0.74928 0.54400 0.92206 0.93400 0.78387 0.06616 0.15512 0.23226 1.17438 0.81412 0.75586 0.51442 0.92347 0.95041 0.74885 -0.00431 0.08677 0.23974 1.17438 0.81412 0.75586 0.51442 0.92345 0.95044 0.74885 -0.00462 0.08708 0.23974 0.51885 0.23556 0.51885 0.23556 0.51337 0.22447 0.51337 0.22448 0.51778 0.24674 0.51778 0.24674 -2.1015 -0.0017 0.0002 2.1015 -76.6984 -77.2556 -84.4472 0.0005 -0.0014 0.0005 2.7687 2.2115 -4.9801 0.0005 -0.0014 0.0005 -75.4699 -0.1086 0.0014 -44.9258 0.0115 0.0067 -8.9942 -0.0072 -0.0048 -0.0009 -1550.3064 -1185.8486 -92.8261 -0.0054 -0.0075 -0.2889 0.0014 0.0123 0.0038 -514.1382 -297.5406 -267.1551 0.0102 -0.0023 -0.0245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,7,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(11,12)/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:19SN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;s4;s2s4;s3s4;s5;s5;s6;s7;s8s10;s9s11;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.713846 0.000000 1.713853 2.860030 0.000000 3.055779 2.549872 2.549880 0.000000 4.495666 3.828148 3.828157 1.439887 0.000000 2.685594 1.420106 3.061851 1.463704 2.495334 0.000000 2.685592 3.061841 1.420109 1.463705 2.495338 2.572769 0.000000 5.349861 4.258998 5.032760 2.485555 1.440848 2.842807 3.814314 0.000000 5.349861 5.032750 4.259004 2.485553 1.440849 3.814310 2.842810 2.513796 0.000000 3.968481 2.392082 4.470404 2.493603 2.863630 1.410547 3.849616 2.447996 4.304474 0.000000 3.968479 4.470393 2.392079 2.493603 2.863635 3.849615 1.410546 4.304478 2.448002 4.986806 0.000000 5.140671 3.712399 5.283044 2.865487 2.470039 2.455086 4.328623 1.396467 3.790555 1.421222 5.162827 0.000000 5.140668 5.283030 3.712398 2.865481 2.470038 4.328616 2.455083 3.790553 1.396467 5.162821 1.421223 4.940011 0.000000 6.417201 5.354420 5.981376 3.470054 2.187258 3.938555 4.680318 1.095751 2.728967 3.443656 4.924494 2.168319 4.120335 0.000000 6.417202 5.981367 5.354426 3.470054 2.187259 4.680315 3.938558 2.728968 1.095751 4.924490 3.443662 4.120336 2.168321 2.484924 0.000000 4.261891 2.551743 5.113078 3.472701 3.956847 2.152432 4.721572 3.446605 5.397643 1.093450 5.952026 2.202943 6.225969 4.359005 6.004849 0.000000 4.261896 5.113071 2.551742 3.472703 3.956853 4.721575 2.152435 5.397648 3.446608 5.952029 1.093450 6.225977 2.202943 6.004852 4.359007 6.864313 0.000000 6.105108 4.569482 6.357650 3.960513 3.462257 3.440753 5.423627 2.163601 4.674955 2.177708 6.229917 1.095032 5.911752 2.500244 4.819544 2.533385 7.301675 0.000000 6.105106 6.357636 4.569481 3.960507 3.462255 5.423620 3.440751 4.674951 2.163597 6.229910 2.177709 5.911750 1.095032 4.819540 2.500240 7.301667 2.533385 6.831909 0.000000 1.0508852 0.8001253 0.4542599 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= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 22868 LenC2= 4198 LenP2D= 14796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.08D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -891.026986835075 -891.148846116630 -0.121859281555 -891.020814713040 0.128031403589 -890.636830912618 0.383983800423 -890.636760653650 0.000070258967 -889.936839510262 0.699921143389 -891.206319495058 -1.269479984796 -891.309564754327 -0.103245259269 -891.360763223863 -0.051198469535 -891.392866827801 -0.032103603938 -891.395312795265 -0.002445967464 -891.395627680874 -0.000314885609 -891.395695357598 -0.000067676724 -891.395779001915 -0.000083644317 -891.395780570985 -0.000001569070 -891.395780597919 -0.000000026934 -891.395780623044 -0.000000025125 -891.395780624255 -0.000000001211 -891.395780624432 -0.000000000177 -891.395780624447 -0.000000000015 -891.395780624 20 8.889183435212e+02 -3.720304437212e+03 1.126026168208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.26784605e-01 -6.66619546e-04 7.64138354e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.103286713 0.000080778 0.000008824 -0.040142977 0.079872297 -0.000011592 -0.040010481 -0.079933904 -0.000002540 -0.003327798 0.000000497 -0.000002700 -0.009871220 -0.000002591 -0.000000758 0.006965612 -0.009242774 -0.000001114 0.006946859 0.009244500 0.000002692 -0.007930681 -0.008818429 0.000007469 -0.007943959 0.008795348 0.000008299 -0.003195859 0.011925661 -0.000001271 -0.003162246 -0.011926780 0.000000130 0.002424843 0.015604471 -0.000001540 0.002440267 -0.015595506 -0.000003106 -0.005163323 -0.000135632 -0.000004791 -0.005164543 0.000128191 -0.000002458 0.004022507 0.000920730 0.000005145 0.004022920 -0.000913836 0.000000904 -0.002100836 0.002172332 -0.000002010 -0.002095797 -0.002175352 0.000000419 0.103286713 0.022248863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -891.421126061806 -891.421136640832 -0.000010579027 -891.421112633632 0.000024007200 -891.421261307516 -0.000148673884 -891.421279900404 -0.000018592888 -891.421314984076 -0.000035083671 -891.421252192533 0.000062791543 -891.421310254145 -0.000058061612 -891.421315667452 -0.000005413307 -891.421315645667 0.000000021785 -891.421315688658 -0.000000042991 -891.421315689638 -0.000000000980 -891.421315689799 -0.000000000161 -891.421315689793 0.000000000007 -891.421315689799 -0.000000000006 -891.421315690 15 8.879144262339e+02 -3.683649145359e+03 1.108449293367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.200393 -14.050523 -14.050522 -9.970938 -9.970916 -9.957030 -9.938726 -9.921270 -9.921259 -9.916198 -9.916188 -9.914779 -9.914768 -7.798821 -5.821522 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0.16157 0.26954 2.15579 0.19393 2.30683 -1.15422 0.11868 0.82168 -0.80767 -1.67710 1.69424 -2.05061 0.00000 0.05524 0.08691 -0.09044 -0.05624 -0.06891 -0.09085 0.02660 0.01022 -0.02841 -0.00021 0.07474 -0.04727 0.03507 -0.02581 -0.03003 -0.01792 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74126 1.22701 0.98143 1.00441 1.15574 0.79354 1.80054 1.78814 1.80089 0.20949 0.21171 0.21031 0.73979 0.57964 0.72899 0.51705 0.16450 0.70647 1.16019 0.82981 0.90480 0.97682 0.94520 0.95671 0.87801 0.18291 0.25251 0.36515 1.16019 0.82981 0.90480 0.97682 0.94555 0.95635 0.87802 0.18329 0.25213 0.36515 1.17434 0.81375 0.74877 0.51003 0.92325 0.90767 0.76042 -0.13318 -0.08331 0.21310 1.17437 0.81382 0.75740 0.45105 0.90265 0.93354 0.76529 -0.38087 -0.09544 0.20591 1.17438 0.81391 0.76230 0.37420 0.82939 0.94127 0.80066 -0.04971 0.01738 0.22797 1.17438 0.81391 0.76230 0.37421 0.82932 0.94134 0.80066 -0.04960 0.01726 0.22797 1.17435 0.81405 0.74956 0.55912 0.93696 0.90781 0.77400 0.19236 0.09378 0.25182 1.17435 0.81405 0.74956 0.55912 0.93700 0.90777 0.77400 0.19247 0.09367 0.25182 1.17435 0.81409 0.74976 0.55520 0.91672 0.92368 0.78092 0.06308 0.14713 0.23894 1.17435 0.81409 0.74976 0.55520 0.91681 0.92360 0.78092 0.06322 0.14699 0.23894 1.17441 0.81414 0.75599 0.52331 0.91806 0.94301 0.74521 0.00661 0.08907 0.24163 1.17441 0.81414 0.75599 0.52331 0.91802 0.94304 0.74521 0.00633 0.08935 0.24163 0.51511 0.24326 0.51511 0.24326 0.51092 0.23028 0.51092 0.23027 0.51531 0.25041 0.51531 0.25042 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N N C C C C C C C C C C H H H H H H 0.639103 -0.452106 -0.452104 0.165159 0.472285 0.108250 0.108245 -0.453796 -0.453796 -0.363880 -0.363883 -0.211445 -0.211443 0.241629 0.241628 0.258804 0.258804 0.234272 0.234271 0.00000 -8.51366699e-01 -6.84598844e-04 6.63322312e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1640 -0.0017 0.0002 2.1640 -76.0996 -77.2494 -85.4892 0.0009 -0.0003 -0.0002 3.5131 2.3633 -5.8765 0.0009 -0.0003 -0.0002 -77.7547 -0.1134 0.0156 -46.7596 0.0130 0.0068 -11.4329 -0.0092 0.0092 0.0004 -1607.0305 -1231.6208 -95.0260 -0.0120 0.0540 -0.2910 -0.0001 0.0616 0.0003 -530.3615 -314.8908 -276.6895 -0.0023 0.0210 -0.0307 0 -891.4213157 4.378E-9 2.939E-4 2.6119365,1.7570605,-4.368997,0.0006867,-0.0002242,-0.0001149 C01 [X(C10H6N2S1)] -0.8513667 -0.0006846 0.0000663 @ -0.000999372 -0.000000874 0.000000348 -0.000388529 0.000700832 0.000000587 -0.000386746 -0.000700992 0.000000203 0.000481203 0.000000217 0.000000236 0.000383490 -0.000000192 0.000001071 0.000063424 -0.000374118 -0.000000582 0.000062854 0.000374387 0.000001057 -0.000227628 0.000227691 -0.000001058 -0.000227269 -0.000227433 -0.000001233 0.000811315 0.000140432 0.000000680 0.000811192 -0.000138948 -0.000000822 -0.000221147 -0.000279944 -0.000000722 -0.000220837 0.000279194 0.000000017 0.000120408 -0.000076840 0.000001408 0.000120406 0.000076794 0.000000389 -0.000208126 0.000045362 -0.000001506 -0.000207689 -0.000045668 -0.000000304 0.000116391 0.000016168 0.000000456 0.000116659 -0.000016068 -0.000000225 180.18539999999996 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,7,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(11,12)/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:19SN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;s4;s2s4;s3s4;s5;s5;s6;s7;s8s10;s9s11;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000297896 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C10H6N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.18539999999996 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,7,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(11,12)/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:19SN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;s4;s2s4;s3s4;s5;s5;s6;s7;s8s10;s9s11;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10898.inp" -scrdir="/scratch/" chk=000297896-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 000297896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000999 0.000294 0.005344 0.001463 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.146537e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 795.8641016497 150 348 150 48 48 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,7,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(11,12)/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:19SN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;s4;s2s4;s3s4;s5;s5;s6;s7;s8s10;s9s11;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.713846 0.000000 1.713852 2.860030 0.000000 3.055779 2.549872 2.549880 0.000000 4.495665 3.828149 3.828157 1.439886 0.000000 2.685594 1.420107 3.061851 1.463705 2.495334 0.000000 2.685593 3.061841 1.420109 1.463705 2.495338 2.572769 0.000000 5.349861 4.258999 5.032759 2.485554 1.440848 2.842807 3.814313 0.000000 5.349860 5.032750 4.259003 2.485553 1.440849 3.814310 2.842809 2.513796 0.000000 3.968481 2.392082 4.470404 2.493603 2.863630 1.410547 3.849616 2.447997 4.304474 0.000000 3.968479 4.470394 2.392079 2.493603 2.863636 3.849616 1.410546 4.304478 2.448001 4.986807 0.000000 5.140671 3.712400 5.283044 2.865487 2.470039 2.455085 4.328623 1.396468 3.790555 1.421222 5.162828 0.000000 5.140668 5.283031 3.712398 2.865481 2.470038 4.328616 2.455083 3.790553 1.396467 5.162821 1.421223 4.940012 0.000000 6.417201 5.354421 5.981375 3.470054 2.187258 3.938555 4.680318 1.095751 2.728967 3.443657 4.924494 2.168320 4.120335 0.000000 6.417201 5.981367 5.354426 3.470053 2.187259 4.680315 3.938558 2.728967 1.095752 4.924490 3.443661 4.120336 2.168321 2.484924 0.000000 4.261891 2.551743 5.113078 3.472701 3.956847 2.152432 4.721573 3.446605 5.397643 1.093450 5.952027 2.202942 6.225970 4.359005 6.004849 0.000000 4.261896 5.113071 2.551742 3.472703 3.956852 4.721575 2.152434 5.397647 3.446607 5.952029 1.093450 6.225977 2.202942 6.004852 4.359007 6.864313 0.000000 6.105108 4.569483 6.357650 3.960513 3.462257 3.440753 5.423627 2.163601 4.674955 2.177708 6.229918 1.095032 5.911753 2.500244 4.819544 2.533385 7.301675 0.000000 6.105106 6.357637 4.569481 3.960507 3.462255 5.423620 3.440751 4.674951 2.163596 6.229910 2.177709 5.911750 1.095031 4.819540 2.500240 7.301667 2.533385 6.831909 0.000000 C10H6N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,7,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(11,12)/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:19SN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;s4;s2s4;s3s4;s5;s5;s6;s7;s8s10;s9s11;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.0508850 0.8001254 0.4542599 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= 4465 NPrTT= 22868 LenC2= 4198 LenP2D= 14796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.08D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -891.016716772252 -891.038519898682 -0.021803126430 -890.737040582024 0.301479316658 -890.665666555802 0.071374026221 -891.406103087409 -0.740436531607 -891.400748315162 0.005354772248 -891.094797614959 0.305950700202 -891.094844908093 -0.000047293134 -890.745281021707 0.349563886386 -891.216652891433 -0.471371869726 -891.332965206075 -0.116312314642 -891.401941315794 -0.068976109719 -891.358352576938 0.043588738856 -891.248443911764 0.109908665174 -891.403399939460 -0.154956027696 -891.420556074711 -0.017156135252 -891.421210208801 -0.000654134090 -891.421241320608 -0.000031111806 -891.421313879053 -0.000072558445 -891.421314643682 -0.000000764629 -891.421315616062 -0.000000972381 -891.421315667058 -0.000000050996 -891.421315683958 -0.000000016900 -891.421315684649 -0.000000000691 -891.421315684788 -0.000000000139 -891.421315684809 -0.000000000021 -891.421315685 26 8.879144256685e+02 -3.683649121800e+03 1.108449278797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 939524096 MDV= 875302490 LenX= 875302490 LenY= 875279549 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860748. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.16D-15 1.67D-09 XBig12= 1.33D+04 1.12D+02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.16D-15 1.67D-09 XBig12= 8.94D+03 2.46D+01. 57 vectors produced by pass 2 Test12= 8.16D-15 1.67D-09 XBig12= 2.38D+01 1.03D+00. 57 vectors produced by pass 3 Test12= 8.16D-15 1.67D-09 XBig12= 3.13D-02 2.67D-02. 55 vectors produced by pass 4 Test12= 8.16D-15 1.67D-09 XBig12= 5.49D-06 3.58D-04. 16 vectors produced by pass 5 Test12= 8.16D-15 1.67D-09 XBig12= 4.15D-10 3.02D-06. 2 vectors produced by pass 6 Test12= 8.16D-15 1.67D-09 XBig12= 2.56D-14 3.25D-08. 1 vectors produced by pass 7 Test12= 8.16D-15 1.67D-09 XBig12= 1.09D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 302 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.122 0.000 203.985 0.009 0.000 52.364 511.546 -0.0091306 .624 0.029 -0.005 79.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT808.900S 2018-04-21T05:41:17.000+02:00 -88.20039 -14.05052 -14.05052 -9.97094 -9.97092 -9.95703 -9.93873 -9.92127 -9.92126 -9.91620 -9.91619 -9.91478 -9.91477 -7.79882 -5.82152 -5.81386 -5.81274 -0.91297 -0.83686 -0.80913 -0.74860 -0.72770 -0.69259 -0.65133 -0.63165 -0.57816 -0.57375 -0.50713 -0.49924 -0.47748 -0.45956 -0.42008 -0.41914 -0.40100 -0.39393 -0.37463 -0.35623 -0.34925 -0.34785 -0.33347 -0.33221 -0.32056 -0.29469 -0.27588 -0.27158 -0.24173 -0.23982 -0.17341 -0.15720 -0.07059 -0.05680 -0.02524 -0.01568 -0.00653 0.03847 0.10076 0.10273 0.11178 0.12303 0.13429 0.13745 0.16038 0.16241 0.18986 0.19075 0.19800 0.20270 0.22821 0.23668 0.24424 0.25010 0.27592 0.28684 0.29741 0.30966 0.32118 0.32513 0.33472 0.34061 0.34888 0.35247 0.36454 0.36820 0.37049 0.38348 0.38798 0.39049 0.40642 0.41237 0.41651 0.41831 0.42500 0.45565 0.46233 0.47555 0.48461 0.49749 0.50956 0.51863 0.55161 0.56297 0.56736 0.58650 0.60551 0.61556 0.62126 0.63422 0.65176 0.66897 0.70549 0.73021 0.77502 0.77642 0.81076 0.81278 0.90413 0.91593 0.94310 0.94734 0.98238 0.98900 0.99844 1.10378 1.11397 1.15417 1.16144 1.17442 1.23467 1.24398 1.34519 1.36319 1.43147 1.45198 4.99673 5.05405 5.12359 7.24490 22.23421 22.47366 22.54690 22.57669 22.60614 22.63926 22.66763 22.68624 22.74892 22.76647 31.47021 31.48746 191.46712 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N N C C C C C C C C C C H H H H H H 0.639104 -0.452106 -0.452104 0.165160 0.472285 0.108250 0.108246 -0.453796 -0.453795 -0.363880 -0.363882 -0.211445 -0.211443 0.241629 0.241628 0.258804 0.258804 0.234272 0.234271 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N N C C C C C C C C C C 0.639104 -0.452106 -0.452104 0.165160 0.472285 0.108250 0.108246 -0.212167 -0.212167 -0.105076 -0.105078 0.022827 0.022828 0.00000 8.51367085e-01 -7.84004719e-06 6.65400403e-05 1.87121507e+02 -3.46728822e-04 2.03985271e+02 9.12787507e-03 -8.61882553e-05 5.23640497e+01 -6.6110 -0.0019 -0.0003 0.0004 3.0315 7.6961 121.6251 136.7931 205.8906 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 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 121.6110 136.7918 205.8905 240.5267 346.1747 365.8731 404.0541 415.6263 430.9601 475.0417 488.9682 536.3628 547.2600 598.0136 638.9273 653.9998 707.0925 761.0268 765.0244 766.9126 788.7924 839.0829 857.0509 879.1393 906.9433 976.9049 985.2615 1023.3845 1029.8029 1078.8131 1121.7705 1148.7833 1177.3235 1186.8664 1222.1424 1243.7849 1341.2216 1356.3312 1409.2042 1420.4160 1422.0942 1496.0537 1553.0303 1585.9946 1609.6605 3131.3165 3133.1125 3153.4273 3154.7428 3176.5314 3177.1351 7.9229 5.3524 5.2932 3.8808 8.7139 7.6347 10.7133 4.9333 10.7490 3.5043 4.1208 7.4180 7.9773 3.8033 2.8457 8.6992 10.0784 1.9585 5.8231 1.3322 9.8066 2.4000 7.2731 1.3792 1.5086 1.3322 1.3628 4.6962 3.8945 1.8185 2.1656 3.3818 1.2907 1.1973 1.8232 3.1475 2.4118 4.2016 4.6385 2.4264 2.3253 4.0618 6.1438 6.1194 7.0539 1.0868 1.0867 1.0942 1.0937 1.0966 1.0966 0.0690 0.0590 0.1322 0.1323 0.6153 0.6022 1.0305 0.5021 1.1762 0.4659 0.5805 1.2573 1.4076 0.8014 0.6844 2.1922 2.9689 0.6683 2.0080 0.4616 3.5950 0.9956 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