Gaussian 09 GINC-KIMIK2131 CBGUSER 000076009 EM64L-G09RevD.01 9-Jun-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 122.10300000000001 0 1 AuxInfo=1/0/N:8,9,10,7,5,6,2,3,4,1/E:(1,2)(5,6)(7,8)/CRV:3.1,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19N2C3C3C3C3C3C3CCC1HHHHHHHHH/rB:;;s1s2s3;s2;s3;s5s6;s2;s3;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16954.inp" -scrdir="/scratch/" chk=000076009.chk nprocshared=8 mem=31GB #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 000076009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 5 5 6 6 7 8 8 8 9 9 9 4 10 4 5 8 4 6 9 7 11 7 12 13 14 15 16 17 18 19 1.3829 1.1756 1.395 1.3948 1.4937 1.395 1.395 1.4937 1.3948 1.0867 1.3949 1.0868 1.0861 1.095 1.095 1.0955 1.095 1.095 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 4 4 6 1 1 2 2 2 7 3 3 7 5 5 6 2 2 2 14 14 15 3 3 3 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 8 8 6 9 9 2 3 3 7 11 11 7 12 12 6 13 13 14 15 16 15 16 16 17 18 19 18 19 19 120.0127 120.9032 119.0841 119.9931 120.9072 119.0996 120.0083 119.9974 119.9942 119.9916 120.9604 119.048 120.0 120.9517 119.0483 120.0084 120.0028 119.9889 110.4936 110.4853 111.816 109.3884 107.2696 107.2691 110.4872 110.4795 111.8116 109.3999 107.2747 107.2697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 4 4 1 1 10 10 14 14 -1 -2 180.0246 estimate D2E/DX2|estimate D2E/DX2 180.0259 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 5 5 8 8 4 4 8 8 4 4 4 5 5 5 6 6 9 9 4 4 9 9 4 4 4 6 6 6 2 2 11 11 3 3 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 8 8 8 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 1 3 1 3 7 11 7 11 14 15 16 14 15 16 1 2 1 2 7 12 7 12 17 18 19 17 18 19 6 13 6 13 5 13 5 13 179.9142 0.0095 -0.1264 179.9689 -0.0142 179.9907 -179.9744 0.0305 -60.5478 60.6475 -179.9533 119.412 -119.3927 0.0065 -179.9047 0.0 0.0757 179.9805 -0.0047 179.9906 -179.9856 0.0097 -60.685 60.5167 179.9101 119.2956 -119.5026 -0.1092 0.0095 -179.9953 -179.9953 -0.0001 0.0 -179.9952 -179.9954 0.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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= 3081 NPrTT= 15813 LenC2= 2993 LenP2D= 11015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.70D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00849 0.00850 0.01595 0.01635 0.02155 0.02155 0.02155 0.02156 0.02157 0.02157 0.02157 0.04660 0.04660 0.06816 0.07228 0.07228 0.07250 0.15649 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16054 0.16562 0.21861 0.22627 0.23450 0.25000 0.25000 0.25132 0.33048 0.33730 0.34189 0.34241 0.34243 0.34244 0.34467 0.34715 0.35187 0.35192 0.35350 0.41690 0.42629 0.46464 0.46474 0.46491 0.47867 0.49268 1.12937 RFO step: Lambda=-6.54257073D-06 EMin= 8.49241387D-03 1 2 3 0.00130249 0.00000162 0.00000000 0.00000182 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.64123 2.28050 2.69531 2.67231 2.86457 2.69530 2.67231 2.86457 2.67094 2.07041 2.67093 2.07041 2.07027 2.09020 2.09022 2.08422 2.09022 2.09020 2.08422 2.05423 2.10653 2.12242 2.05421 2.10656 2.12241 2.07217 2.07216 2.13885 2.11042 2.07832 2.09445 2.11044 2.07830 2.09444 2.09821 2.09251 2.09247 1.94427 1.94432 1.93548 1.86120 1.88782 1.88779 1.94427 1.94432 1.93547 1.86121 1.88778 1.88784 3.14165 3.14173 -3.14158 -0.00010 0.00004 3.14152 0.00006 -3.14155 -3.14156 0.00002 -1.03756 1.03834 -3.14120 2.10407 -2.10322 0.00042 3.14154 0.00006 -0.00008 -3.14156 0.00002 -3.14156 -3.14154 0.00006 -1.03942 1.03650 3.14019 2.10215 -2.10512 -0.00143 0.00002 -3.14158 -3.14156 0.00003 -0.00006 3.14154 3.14152 -0.00006 0.00059 0.00051 -0.00010 -0.00009 -0.00047 -0.00010 -0.00010 -0.00047 -0.00062 0.00001 -0.00061 0.00001 -0.00014 -0.00010 -0.00011 -0.00034 -0.00010 -0.00010 -0.00034 -0.00040 0.00010 0.00030 -0.00040 0.00010 0.00030 -0.00018 -0.00018 0.00036 0.00016 -0.00018 0.00001 0.00016 -0.00017 0.00001 0.00012 -0.00006 -0.00006 -0.00001 -0.00002 0.00012 -0.00013 0.00002 0.00002 -0.00002 -0.00002 0.00012 -0.00013 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 0.00000 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 0.00000 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00071 0.00115 0.00018 -0.00014 -0.00127 0.00017 -0.00014 -0.00126 -0.00055 0.00033 -0.00055 0.00033 0.00000 0.00022 0.00022 0.00022 0.00022 0.00022 0.00022 -0.00084 -0.00031 0.00115 -0.00084 -0.00031 0.00115 -0.00043 -0.00043 0.00086 0.00034 -0.00087 0.00053 0.00034 -0.00087 0.00053 0.00014 -0.00008 -0.00006 -0.00047 -0.00047 -0.00075 -0.00104 0.00143 0.00143 -0.00047 -0.00047 -0.00075 -0.00106 0.00142 0.00143 0.00001 0.00004 0.00006 0.00002 0.00010 0.00006 0.00001 0.00000 -0.00003 -0.00004 0.00095 -0.00101 -0.00003 0.00099 -0.00097 0.00001 -0.00007 -0.00003 -0.00005 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00100 -0.00097 0.00002 0.00101 -0.00095 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00086 -0.00033 -0.00015 0.00001 -0.00036 -0.00014 0.00001 -0.00037 -0.00097 -0.00021 -0.00097 -0.00021 -0.00040 -0.00047 -0.00047 -0.00128 -0.00047 -0.00047 -0.00128 -0.00115 0.00067 0.00047 -0.00113 0.00067 0.00047 -0.00063 -0.00061 0.00124 0.00042 -0.00036 -0.00006 0.00041 -0.00035 -0.00006 0.00020 -0.00011 -0.00010 0.00011 0.00005 0.00197 -0.00114 -0.00058 -0.00057 0.00008 0.00008 0.00198 -0.00114 -0.00058 -0.00057 -0.00010 -0.00030 -0.00016 0.00008 -0.00020 0.00004 -0.00007 -0.00005 -0.00002 -0.00001 0.00064 -0.00068 -0.00003 0.00060 -0.00073 -0.00008 0.00021 -0.00003 0.00013 -0.00012 -0.00004 -0.00003 0.00005 0.00005 0.00087 -0.00046 0.00021 0.00078 -0.00055 0.00012 0.00000 -0.00002 -0.00001 -0.00003 0.00006 0.00007 0.00005 0.00007 0.00157 0.00082 0.00003 -0.00013 -0.00163 0.00003 -0.00013 -0.00163 -0.00153 0.00012 -0.00152 0.00012 -0.00040 -0.00025 -0.00025 -0.00106 -0.00025 -0.00025 -0.00106 -0.00199 0.00037 0.00162 -0.00197 0.00036 0.00162 -0.00106 -0.00104 0.00210 0.00076 -0.00123 0.00047 0.00075 -0.00121 0.00046 0.00035 -0.00019 -0.00016 -0.00036 -0.00042 0.00122 -0.00219 0.00084 0.00085 -0.00039 -0.00039 0.00123 -0.00220 0.00084 0.00085 -0.00009 -0.00026 -0.00010 0.00010 -0.00011 0.00010 -0.00006 -0.00005 -0.00005 -0.00005 0.00159 -0.00169 -0.00006 0.00159 -0.00169 -0.00007 0.00015 -0.00006 0.00008 -0.00013 -0.00003 -0.00002 0.00004 0.00005 0.00186 -0.00143 0.00022 0.00179 -0.00150 0.00016 -0.00002 -0.00002 -0.00003 -0.00003 0.00007 0.00007 0.00006 0.00005 2.64279 2.28133 2.69534 2.67218 2.86294 2.69533 2.67218 2.86294 2.66941 2.07052 2.66941 2.07052 2.06987 2.08996 2.08996 2.08316 2.08997 2.08995 2.08316 2.05225 2.10690 2.12404 2.05224 2.10692 2.12403 2.07111 2.07111 2.14096 2.11118 2.07709 2.09491 2.11119 2.07709 2.09491 2.09855 2.09232 2.09231 1.94391 1.94389 1.93671 1.85901 1.88866 1.88864 1.94388 1.94393 1.93670 1.85901 1.88862 1.88869 3.14156 3.14148 3.14150 0.00000 -0.00007 -3.14157 0.00000 3.14158 3.14157 -0.00003 -1.03596 1.03665 -3.14126 2.10566 -2.10492 0.00035 -3.14150 0.00000 0.00000 3.14150 0.00000 -3.14158 -3.14150 0.00011 -1.03755 1.03506 3.14041 2.10395 -2.10662 -0.00128 0.00000 3.14158 -3.14159 0.00000 0.00000 -3.14158 3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000616 0.000190 0.004308 0.001303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.159124e-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 1 1 2 2 2 3 3 3 5 5 6 6 7 8 8 8 9 9 9 4 10 4 5 8 4 6 9 7 11 7 12 13 14 15 16 17 18 19 1.3977 1.2068 1.4263 1.4141 1.5159 1.4263 1.4141 1.5159 1.4134 1.0956 1.4134 1.0956 1.0955 1.1061 1.1061 1.1029 1.1061 1.1061 1.1029 -DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003 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 4 4 5 4 4 6 1 1 2 2 2 7 3 3 7 5 5 6 2 2 2 14 14 15 3 3 3 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 8 8 6 9 9 2 3 3 7 11 11 7 12 12 6 13 13 14 15 16 15 16 16 17 18 19 18 19 19 117.6988 120.6956 121.6056 117.6978 120.6971 121.6051 118.7267 118.7259 122.5474 120.9183 119.0788 120.0029 120.9194 119.0778 120.0028 120.2183 119.8917 119.8899 111.3984 111.4012 110.895 106.639 108.1642 108.1625 111.3985 111.4016 110.894 106.6394 108.1619 108.165 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A31 4 1 10 14 -1 180.0032 -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 5 5 8 8 4 4 8 8 4 4 4 5 5 5 6 6 9 9 4 4 9 9 4 4 4 6 6 6 2 2 11 11 3 3 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 4 4 4 4 5 5 5 5 8 8 8 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 1 3 1 3 7 11 7 11 14 15 16 14 15 16 1 2 1 2 7 12 7 12 17 18 19 17 18 19 6 13 6 13 5 13 5 180.0008 -0.0057 0.0025 -180.0041 0.0032 180.0025 180.0016 0.0009 -59.4475 59.4926 -179.9776 120.5541 -120.5058 0.024 -180.0031 0.0035 -0.0045 180.0021 0.0013 -179.9981 -179.9972 0.0033 -59.5541 59.3869 179.9194 120.4444 -120.6146 -0.0821 0.0013 180.0008 -179.9979 0.0015 -0.0037 -180.0031 179.9957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.15929 0.83073 0.86673 0.50873 1.06245 1.03902 1.01622 -0.14975 0.35047 0.36333 1.17435 0.81388 0.76285 0.33796 0.93493 0.91226 0.76039 -0.12453 -0.15263 0.20070 1.17435 0.81388 0.76284 0.33809 0.93488 0.91226 0.76034 -0.12434 -0.15275 0.20074 1.17419 0.81391 0.75639 0.28344 0.80382 0.97131 0.87755 0.06405 -0.01140 0.20464 1.17435 0.81404 0.75250 0.53538 0.92042 0.94116 0.77661 0.08276 0.18828 0.24684 1.17435 0.81404 0.75250 0.53547 0.92032 0.94113 0.77657 0.08267 0.18837 0.24689 1.17439 0.81409 0.75882 0.50835 0.95038 0.92610 0.74428 0.15131 -0.04299 0.23425 1.17414 0.81430 0.72384 0.72110 0.93598 0.88547 0.93699 0.22333 0.16305 0.22936 1.17414 0.81430 0.72384 0.72105 0.93593 0.88553 0.93701 0.22323 0.16314 0.22934 1.17592 0.81268 0.86839 0.93779 0.99001 0.53305 0.54938 0.23811 0.06435 0.07725 0.51960 0.23042 0.51959 0.23047 0.52023 0.24249 0.51033 0.24605 0.51033 0.24605 0.51454 0.25573 0.51033 0.24602 0.51033 0.24606 0.51455 0.25571 -3.8408 -0.0014 0.0023 3.8408 -69.5276 -50.4264 -60.8226 -0.0075 0.0159 0.0010 -9.2688 9.8325 -0.5637 -0.0075 0.0159 0.0010 -79.0729 -0.0050 -0.0025 -4.3125 -0.0204 0.0286 7.4025 0.0030 -0.0003 0.0011 -1153.5482 -823.2674 -77.1129 -0.0442 0.2151 0.0309 -0.0068 -0.0191 0.0067 -287.1230 -181.4489 -159.7363 -0.0073 -0.0045 0.0060 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:8,9,10,7,5,6,2,3,4,1/E:(1,2)(5,6)(7,8)/CRV:3.1,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19N2C3C3C3C3C3C3CCC1HHHHHHHHH/rB:;;s1s2s3;s2;s3;s5s6;s2;s3;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.429837 0.000000 2.429823 2.501509 0.000000 1.397676 1.426297 1.426293 0.000000 3.705571 1.414124 2.851391 2.430871 0.000000 3.705555 2.851368 1.414127 2.430857 2.450767 0.000000 4.201456 2.459958 2.459972 2.803779 1.413400 1.413397 0.000000 2.872933 1.515865 3.883896 2.557253 2.558204 4.367124 3.857563 0.000000 2.872948 3.883912 1.515867 2.557272 4.367150 2.558202 3.857570 5.111659 0.000000 1.206790 3.519724 3.519699 2.604467 4.860880 4.860858 5.408246 3.588445 3.588439 0.000000 4.593287 2.169355 3.946986 3.426356 1.095612 3.442724 2.178701 2.761238 5.462761 5.685213 0.000000 4.593265 3.946963 2.169347 3.426339 3.442724 1.095612 2.178698 5.462735 2.761215 5.685180 4.346387 0.000000 5.296997 3.448615 3.448612 3.899321 2.177448 2.177426 1.095542 4.734133 4.734112 6.503788 2.507232 2.507198 0.000000 2.858390 2.178247 4.235244 2.879238 3.294010 4.875991 4.506637 1.106089 5.308644 3.348214 3.535228 5.951439 5.410953 0.000000 2.859052 2.178286 4.235538 2.879581 3.293772 4.876081 4.506495 1.106095 5.309077 3.348916 3.534787 5.951553 5.410704 1.774124 0.000000 3.960232 2.169531 4.670165 3.471143 2.656034 4.879661 4.066660 1.102923 6.013857 4.686659 2.396632 5.954940 4.750129 1.788988 1.788974 0.000000 2.859866 4.235797 2.178256 2.879972 4.876054 3.293395 4.506201 5.309509 1.106098 3.349903 5.951514 3.534185 5.410260 5.565331 5.275224 6.266572 0.000000 2.857642 4.235047 2.178284 2.878910 4.876088 3.294382 4.506951 5.308243 1.106084 3.347249 5.951551 3.535777 5.411363 5.273464 5.564130 6.265451 1.774128 0.000000 3.960241 4.670156 2.169520 3.471145 4.879656 2.656009 4.066635 6.013838 1.102923 4.686655 5.954933 2.396584 4.750066 6.265587 6.266375 6.837297 1.788969 1.788993 0.000000 1.7152286 1.5188064 0.8137552 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= 117 117 117 117 118 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 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= 3081 NPrTT= 15813 LenC2= 2992 LenP2D= 10960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.18D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -402.336713678546 -402.394716017664 -0.058002339118 -402.492965552965 -0.098249535302 -402.497413122764 -0.004447569798 -402.507127365734 -0.009714242970 -402.508322681950 -0.001195316216 -402.508421018683 -0.000098336733 -402.508425932965 -0.000004914282 -402.508426708250 -0.000000775285 -402.508426789072 -0.000000080821 -402.508426965818 -0.000000176746 -402.508426958562 0.000000007255 -402.508426996920 -0.000000038357 -402.508427000680 -0.000000003760 -402.508427000839 -0.000000000159 -402.508427000836 0.000000000003 -402.508427000847 -0.000000000011 -402.508427001 17 4.010916642145e+02 -1.880592003587e+03 6.038434725926e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25693838. IVT= 62012 IEndB= 62012 NGot= 4160749568 MDV= 4136036826 LenX= 4136036826 LenY= 4136022461 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51110367e+00 -5.56833987e-04 9.21081177e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.049295619 0.000002208 0.000109721 -0.001090784 0.026015836 0.000095384 -0.001275587 -0.025973502 -0.000005247 0.000529163 0.000015477 -0.000118716 -0.008656047 -0.000380366 -0.000005526 -0.008547769 0.000387319 0.000015743 -0.012400407 -0.000119202 -0.000008638 0.001594418 0.006414080 -0.000027983 0.001549554 -0.006365798 0.000039837 0.060782269 0.000016924 -0.000056947 0.000169179 0.006286462 0.000002536 0.000170733 -0.006275372 0.000005841 -0.006570633 0.000003557 -0.000008983 0.007697049 0.001910119 0.002905656 0.007720795 0.001932052 -0.002912744 -0.003907124 0.002588287 -0.000001944 0.007720498 -0.001919849 -0.002920155 0.007727093 -0.001922072 0.002895775 -0.003916782 -0.002616161 -0.000003610 0.060782269 0.012082216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -402.516255031754 -402.516298423060 -0.000043391306 -402.516276183973 0.000022239087 -402.516318080493 -0.000041896520 -402.516321083295 -0.000003002801 -402.516315752782 0.000005330513 -402.516315882874 -0.000000130093 -402.516315894509 -0.000000011634 -402.516315951335 -0.000000056826 -402.516315959564 -0.000000008230 -402.516315960058 -0.000000000494 -402.516315960075 -0.000000000017 -402.516315960077 -0.000000000002 -402.516315960 13 4.004373273729e+02 -1.866063838498e+03 5.970058359743e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25692415. IVT= 62012 IEndB= 62012 NGot= 4160749568 MDV= 4136036826 LenX= 4136036826 LenY= 4136022461 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= 7021 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 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 -14.039118 -9.969135 -9.950118 -9.936637 -9.936612 -9.920814 -9.917574 -9.917553 -9.902399 -9.902393 -0.888702 -0.796672 -0.727012 -0.715411 -0.658473 -0.627751 -0.595308 -0.539127 -0.510298 -0.446733 -0.437418 -0.402286 -0.392109 -0.376101 -0.375822 -0.368805 -0.350608 -0.341560 -0.335347 -0.322572 -0.312358 -0.299638 -0.255228 -0.230016 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0.00039 -0.01131 0.00029 0.08824 0.00210 -0.27455 -0.74467 0.51868 -0.45050 -0.81621 0.67695 0.63853 0.73182 0.00052 0.29502 -0.00115 -0.43505 -0.89460 0.00401 0.79659 0.19841 -0.21591 0.00065 -0.94301 0.00119 0.66463 0.00073 0.16729 -0.07591 -0.44128 0.00041 -0.35649 0.31469 0.00126 -0.27830 1.17704 0.16520 -0.01226 -0.65064 0.00550 0.15625 -0.23990 -0.30025 -0.00010 0.42159 0.26604 0.78208 -0.00109 -0.15041 -0.10785 0.08593 0.00876 -0.64920 0.21655 0.81832 0.97932 -0.59243 0.00304 -0.09278 -0.00024 -1.14057 -0.00417 -1.62339 -0.35867 0.70734 1.28115 -1.01213 -0.39150 -0.52285 0.69759 0.10133 0.16420 -0.04751 -0.03436 -0.01349 -0.01884 0.07100 -0.12693 -0.00284 0.07733 0.00277 0.00040 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.15935 0.83074 0.86474 0.55534 1.04843 1.02933 1.00596 -0.15099 0.36221 0.37383 1.17442 0.81393 0.76113 0.37873 0.92152 0.89596 0.75501 -0.11762 -0.14855 0.20458 1.17442 0.81393 0.76113 0.37873 0.92154 0.89595 0.75501 -0.11755 -0.14862 0.20458 1.17429 0.81395 0.75491 0.36187 0.78674 0.95589 0.86439 0.04936 -0.04170 0.21317 1.17439 0.81408 0.75230 0.55191 0.91094 0.93384 0.76948 0.07225 0.17482 0.25272 1.17439 0.81408 0.75230 0.55191 0.91092 0.93386 0.76948 0.07215 0.17492 0.25272 1.17443 0.81414 0.75764 0.52130 0.94262 0.91248 0.74533 0.14265 -0.02791 0.23881 1.17418 0.81433 0.72227 0.73233 0.92707 0.87677 0.93176 0.22138 0.16577 0.23172 1.17418 0.81433 0.72227 0.73233 0.92702 0.87682 0.93176 0.22129 0.16586 0.23172 1.17603 0.81267 0.87845 0.95083 0.96206 0.52543 0.54353 0.21822 0.07242 0.08590 0.51562 0.24236 0.51562 0.24236 0.51526 0.25367 0.50564 0.24974 0.50563 0.24974 0.51095 0.26302 0.50563 0.24973 0.50564 0.24975 0.51095 0.26302 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C C C H H H H H H H H H -0.078961 0.360893 0.360889 0.067138 -0.406726 -0.406719 -0.221480 -0.797583 -0.797578 -0.225539 0.242018 0.242014 0.231070 0.244620 0.244629 0.226032 0.244635 0.244616 0.226032 0.00000 -1.45465706e+00 -6.78133785e-04 -5.83148261e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6974 -0.0017 -0.0015 3.6974 -68.9066 -49.9392 -61.5315 -0.0088 -0.0031 0.0006 -8.7809 10.1866 -1.4057 -0.0088 -0.0031 0.0006 -75.3533 -0.0078 -0.0471 -2.8530 -0.0338 -0.0470 8.2720 0.0022 -0.0151 0.0011 -1165.1329 -846.9713 -78.5962 -0.1312 -0.2145 -0.0155 -0.0174 -0.1658 -0.0062 -293.6736 -186.5260 -166.6671 -0.0092 -0.0573 -0.0087 0 -402.516316 4.295E-9 3.684E-4 -6.5283622,7.5734701,-1.0451079,-0.0065737,-0.0023044,0.0004636 C01 [X(C9H9N1)] -1.4546571 -0.0006781 -0.0005831 @ 0.000079154 0.000001188 -0.000013565 0.000544527 0.000876375 -0.000006487 0.000541690 -0.000874571 0.000002182 -0.001369363 -0.000001647 0.000012467 -0.000293055 -0.000967335 -0.000000388 -0.000290734 0.000962591 -0.000000887 0.000494529 -0.000000518 -0.000001164 -0.000620476 -0.000039445 0.000001422 -0.000622582 0.000040666 0.000000873 0.000513981 0.000000274 0.000005225 0.000075985 0.000051116 0.000000391 0.000074810 -0.000050655 -0.000000851 0.000142549 0.000001665 0.000001879 0.000057555 -0.000055369 -0.000166789 0.000055861 -0.000060416 0.000167665 0.000250372 -0.000237653 0.000000072 0.000058637 0.000058529 0.000167167 0.000056265 0.000057868 -0.000166720 0.000250295 0.000237336 -0.000002492 122.10300000000001 AuxInfo=1/0/N:8,9,10,7,5,6,2,3,4,1/E:(1,2)(5,6)(7,8)/CRV:3.1,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19N2C3C3C3C3C3C3CCC1HHHHHHHHH/rB:;;s1s2s3;s2;s3;s5s6;s2;s3;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000076009 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:8,9,10,7,5,6,2,3,4,1/E:(1,2)(5,6)(7,8)/CRV:3.1,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19N2C3C3C3C3C3C3CCC1HHHHHHHHH/rB:;;s1s2s3;s2;s3;s5s6;s2;s3;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31236.inp" -scrdir="/scratch/" chk=000076009-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 000076009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001369 0.000368 0.004936 0.001721 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.833528e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 466.1043507130 118 276 118 35 35 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 0 122.10300000000001 AuxInfo=1/0/N:8,9,10,7,5,6,2,3,4,1/E:(1,2)(5,6)(7,8)/CRV:3.1,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19N2C3C3C3C3C3C3CCC1HHHHHHHHH/rB:;;s1s2s3;s2;s3;s5s6;s2;s3;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.429836 0.000000 2.429823 2.501508 0.000000 1.397676 1.426296 1.426293 0.000000 3.705572 1.414125 2.851392 2.430872 0.000000 3.705555 2.851368 1.414127 2.430857 2.450767 0.000000 4.201456 2.459959 2.459972 2.803779 1.413400 1.413398 0.000000 2.872933 1.515865 3.883895 2.557253 2.558204 4.367124 3.857563 0.000000 2.872949 3.883912 1.515867 2.557272 4.367150 2.558201 3.857569 5.111659 0.000000 1.206790 3.519723 3.519699 2.604466 4.860880 4.860858 5.408246 3.588445 3.588439 0.000000 4.593287 2.169355 3.946986 3.426356 1.095612 3.442724 2.178702 2.761238 5.462761 5.685213 0.000000 4.593266 3.946963 2.169347 3.426339 3.442724 1.095613 2.178698 5.462735 2.761214 5.685180 4.346387 0.000000 5.296998 3.448615 3.448613 3.899322 2.177449 2.177427 1.095542 4.734134 4.734112 6.503788 2.507233 2.507198 0.000000 2.858390 2.178247 4.235243 2.879238 3.294010 4.875991 4.506637 1.106089 5.308644 3.348214 3.535229 5.951439 5.410953 0.000000 2.859052 2.178286 4.235538 2.879581 3.293772 4.876082 4.506496 1.106095 5.309077 3.348916 3.534787 5.951554 5.410705 1.774125 0.000000 3.960232 2.169531 4.670165 3.471144 2.656034 4.879661 4.066661 1.102924 6.013858 4.686659 2.396632 5.954941 4.750130 1.788988 1.788974 0.000000 2.859866 4.235797 2.178255 2.879972 4.876055 3.293395 4.506201 5.309509 1.106098 3.349903 5.951515 3.534185 5.410260 5.565331 5.275224 6.266572 0.000000 2.857642 4.235047 2.178285 2.878911 4.876089 3.294382 4.506952 5.308244 1.106085 3.347249 5.951552 3.535777 5.411364 5.273464 5.564131 6.265451 1.774128 0.000000 3.960240 4.670155 2.169520 3.471145 4.879657 2.656009 4.066635 6.013838 1.102922 4.686654 5.954933 2.396584 4.750066 6.265586 6.266375 6.837297 1.788968 1.788993 0.000000 C9H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:8,9,10,7,5,6,2,3,4,1/E:(1,2)(5,6)(7,8)/CRV:3.1,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19N2C3C3C3C3C3C3CCC1HHHHHHHHH/rB:;;s1s2s3;s2;s3;s5s6;s2;s3;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 1.7152286 1.5188064 0.8137552 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= 3081 NPrTT= 15813 LenC2= 2992 LenP2D= 10960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.18D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -402.359009142471 -402.407797745505 -0.048788603034 -402.497620547086 -0.089822801581 -402.502772408198 -0.005151861112 -402.514518340127 -0.011745931929 -402.516171796152 -0.001653456025 -402.516313202910 -0.000141406759 -402.516319967843 -0.000006764933 -402.516321214723 -0.000001246880 -402.516315754479 0.000005460245 -402.516315910971 -0.000000156492 -402.516315909970 0.000000001001 -402.516315951604 -0.000000041634 -402.516315956880 -0.000000005276 -402.516315957112 -0.000000000232 -402.516315957120 -0.000000000008 -402.516315957120 0.000000000000 -402.516315957 17 4.004373259313e+02 -1.866063818433e+03 5.970058258316e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25692375. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25688940. 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= 7021 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= 4.84D-15 1.67D-09 XBig12= 3.24D+02 1.31D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.84D-15 1.67D-09 XBig12= 9.65D+01 3.52D+00. 57 vectors produced by pass 2 Test12= 4.84D-15 1.67D-09 XBig12= 1.18D+00 2.05D-01. 57 vectors produced by pass 3 Test12= 4.84D-15 1.67D-09 XBig12= 1.78D-03 1.00D-02. 38 vectors produced by pass 4 Test12= 4.84D-15 1.67D-09 XBig12= 7.53D-07 1.42D-04. 9 vectors produced by pass 5 Test12= 4.84D-15 1.67D-09 XBig12= 6.94D-11 1.50D-06. 1 vectors produced by pass 6 Test12= 4.84D-15 1.67D-09 XBig12= 5.63D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 276 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.060 -0.004 112.519 -0.002 -0.001 51.824 291.664 -0.013 202.663 -0.007 -0.002 80.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT516.100S Fri Jun 9 11:22:52 2017 -14.03912 -9.96913 -9.95012 -9.93664 -9.93661 -9.92081 -9.91757 -9.91755 -9.90240 -9.90239 -0.88870 -0.79667 -0.72701 -0.71541 -0.65847 -0.62775 -0.59531 -0.53913 -0.51030 -0.44673 -0.43742 -0.40229 -0.39211 -0.37610 -0.37582 -0.36881 -0.35061 -0.34156 -0.33535 -0.32257 -0.31236 -0.29964 -0.25523 -0.23002 -0.22734 -0.07376 -0.04655 -0.02292 0.01044 0.08147 0.09111 0.09369 0.09520 0.12564 0.13371 0.14381 0.15100 0.15923 0.15962 0.16740 0.17286 0.17785 0.21769 0.22272 0.22434 0.23445 0.23928 0.24778 0.24870 0.26144 0.29103 0.29820 0.31255 0.33643 0.34910 0.36105 0.36336 0.36884 0.37565 0.38693 0.39241 0.40906 0.42820 0.43304 0.43396 0.43885 0.45935 0.52730 0.52798 0.53171 0.57370 0.61404 0.62007 0.66386 0.67777 0.68407 0.70267 0.75365 0.81814 0.83178 0.88120 0.92082 0.93239 0.95611 0.99939 1.05015 1.05267 1.06942 1.07576 1.09369 1.12130 1.15414 1.18718 1.23716 1.24440 1.30866 1.35019 1.43082 22.27944 22.42736 22.53740 22.56981 22.61002 22.62741 22.65827 22.67831 22.77426 31.48025 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C C C H H H H H H H H H -0.078961 0.360892 0.360889 0.067138 -0.406726 -0.406719 -0.221480 -0.797583 -0.797578 -0.225540 0.242018 0.242014 0.231070 0.244620 0.244629 0.226032 0.244635 0.244616 0.226032 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.078961 0.360892 0.360889 0.067138 -0.164708 -0.164705 0.009590 -0.082301 -0.082295 -0.225540 0.00000 1.45465739e+00 -2.38729069e-04 6.80516553e-05 1.40059959e+02 -4.13494102e-03 1.12518704e+02 -2.36366341e-03 -9.46450545e-04 5.18236450e+01 -6.2898 -5.3340 -0.0006 -0.0006 -0.0004 13.2010 110.4244 118.5333 122.0571 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 110.4153 118.5332 122.0533 141.1304 210.2495 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