Gaussian 09 GINC-KIMIK2023 CBGUSER 000096600 EM64L-G09RevD.01 29-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 130.087 0 1 AuxInfo=1/0/N:9,10,7,6,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:s1;;;;s1;s3s6;s4s5s6;s2s7;s3s4;s1;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17638.inp" -scrdir="/scratch/" chk=000096600.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 000096600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 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 (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 1 1 1 2 3 3 4 4 5 5 5 6 6 7 9 10 2 6 11 9 7 10 8 10 8 14 15 7 8 9 12 13 1.3468 1.3636 1.0125 1.337 1.353 1.3505 1.3522 1.3541 1.4047 1.0109 1.011 1.3857 1.382 1.4056 1.0805 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 7 8 8 8 14 1 1 7 3 3 6 4 4 5 2 2 7 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 11 11 9 10 10 14 15 15 7 8 8 6 9 9 5 6 6 7 12 12 4 13 13 113.8693 118.1585 127.9721 103.5239 112.3053 117.4472 120.6823 119.1026 120.215 105.4079 134.0741 120.5181 123.0732 132.1102 104.8166 120.8032 117.9085 121.2883 112.3822 118.8775 128.7403 128.7476 115.6881 115.5642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 2 2 11 11 1 1 10 10 7 7 10 10 8 8 14 14 15 15 1 1 8 8 1 1 7 7 3 3 6 6 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 2 2 6 6 6 6 9 9 7 7 10 10 8 8 10 10 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 9 7 8 7 8 7 12 6 9 4 13 5 6 3 13 4 6 4 6 3 9 3 9 4 5 4 5 2 12 2 12 -0.0032 179.9867 -0.0063 179.9827 -179.9949 -0.0059 0.0117 -179.9859 0.0181 179.9763 -0.0189 179.9983 -179.9854 0.0002 0.0102 179.9931 179.9884 0.0033 -0.0061 -179.9913 179.9805 0.0125 -0.0103 -179.9783 -179.9875 -0.0019 0.0002 179.9858 -179.9795 0.0178 -0.0157 179.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2411 LenP2D= 9140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.59D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01629 0.01629 0.02063 0.02114 0.02132 0.02161 0.02220 0.02256 0.02273 0.02317 0.02322 0.02330 0.13844 0.15999 0.16000 0.16023 0.16112 0.23105 0.23753 0.24265 0.24976 0.25504 0.32632 0.35521 0.35969 0.37124 0.43179 0.44265 0.45511 0.45776 0.45816 0.45953 0.49711 0.49808 0.52136 0.53248 0.54405 0.55946 0.57583 RFO step: Lambda=-1.28221042D-05 EMin= 1.62936041D-02 1 2 3 0.00121293 0.00000129 0.00000000 0.00000126 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.63598 2.62813 1.92136 2.56992 2.60832 2.56073 2.57714 2.60270 2.60602 1.91918 1.92520 2.71289 2.70347 2.71897 2.05464 2.06739 1.95812 2.05419 2.27088 1.84059 1.97770 2.07404 2.14713 2.04717 2.08889 1.84757 2.37319 2.06243 2.15330 2.29459 1.83529 2.04993 2.06467 2.16858 1.94321 2.09392 2.24605 2.23423 2.03723 2.01173 0.00004 -3.14154 -0.00001 3.14152 3.14157 -0.00009 -0.00006 3.14155 -0.00004 3.14156 0.00003 3.14157 -3.14159 0.00001 -0.00002 -3.14156 -3.14158 0.00001 0.00001 3.14159 3.14157 -0.00002 0.00003 -3.14157 -3.14154 0.00006 -0.00002 3.14159 -3.14155 0.00003 0.00005 -3.14156 0.00150 -0.00121 -0.00008 -0.00049 -0.00004 -0.00015 0.00023 0.00006 0.00030 -0.00014 0.00009 -0.00056 -0.00012 -0.00052 0.00001 0.00005 -0.00030 -0.00002 0.00032 -0.00027 0.00028 -0.00005 0.00014 -0.00012 -0.00002 0.00032 -0.00023 -0.00009 0.00006 -0.00029 0.00023 -0.00007 0.00013 -0.00006 0.00003 0.00010 -0.00013 -0.00033 0.00035 -0.00002 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 0.00109 -0.00113 0.00006 -0.00042 -0.00047 -0.00070 0.00006 -0.00001 -0.00004 -0.00007 0.00002 -0.00022 -0.00027 -0.00114 0.00012 -0.00019 -0.00149 0.00058 0.00091 0.00109 -0.00059 -0.00001 0.00096 -0.00090 -0.00006 0.00077 -0.00044 -0.00033 0.00076 -0.00119 0.00043 0.00016 -0.00018 0.00002 -0.00081 0.00081 0.00000 0.00034 0.00016 -0.00050 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00337 -0.00192 -0.00026 -0.00067 0.00027 0.00005 0.00063 0.00044 0.00050 -0.00030 0.00029 -0.00160 0.00024 -0.00060 -0.00003 0.00032 0.00020 -0.00173 0.00153 -0.00191 0.00146 0.00012 0.00097 -0.00079 -0.00017 0.00055 0.00003 -0.00059 0.00004 -0.00005 0.00000 -0.00076 0.00073 0.00004 0.00115 0.00000 -0.00115 -0.00176 0.00222 -0.00045 -0.00017 -0.00010 0.00007 0.00009 0.00000 0.00002 0.00020 0.00010 0.00006 -0.00001 -0.00009 0.00009 -0.00002 -0.00002 0.00007 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00010 0.00001 -0.00016 -0.00005 0.00446 -0.00305 -0.00019 -0.00109 -0.00020 -0.00065 0.00069 0.00043 0.00046 -0.00036 0.00032 -0.00182 -0.00004 -0.00175 0.00010 0.00012 -0.00128 -0.00115 0.00243 -0.00081 0.00087 0.00011 0.00193 -0.00170 -0.00023 0.00133 -0.00040 -0.00092 0.00080 -0.00124 0.00044 -0.00061 0.00055 0.00006 0.00033 0.00081 -0.00114 -0.00142 0.00238 -0.00096 -0.00014 -0.00009 0.00006 0.00009 -0.00001 0.00002 0.00017 0.00009 0.00005 0.00000 -0.00008 0.00008 -0.00002 -0.00002 0.00007 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00009 0.00000 -0.00014 -0.00005 2.64044 2.62508 1.92116 2.56883 2.60812 2.56008 2.57784 2.60313 2.60648 1.91882 1.92552 2.71108 2.70344 2.71722 2.05474 2.06751 1.95683 2.05304 2.27331 1.83978 1.97857 2.07415 2.14906 2.04547 2.08865 1.84889 2.37279 2.06150 2.15410 2.29335 1.83573 2.04933 2.06523 2.16863 1.94354 2.09473 2.24491 2.23282 2.03960 2.01077 -0.00010 3.14156 0.00005 -3.14158 3.14156 -0.00006 0.00011 -3.14154 0.00002 3.14156 -0.00005 -3.14154 3.14157 -0.00001 0.00005 3.14154 -3.14158 0.00001 0.00000 -3.14159 3.14157 0.00002 0.00001 -3.14154 -3.14156 0.00003 -0.00001 3.14159 3.14155 0.00003 -0.00009 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001498 0.000282 0.004388 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.136212e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 3 3 4 4 5 5 5 6 6 7 9 10 2 6 11 9 7 10 8 10 8 14 15 7 8 9 12 13 1.3949 1.3907 1.0167 1.3599 1.3803 1.3551 1.3638 1.3773 1.379 1.0156 1.0188 1.4356 1.4306 1.4388 1.0873 1.094 -DE/DX = 0.0015|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005|-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 2 2 6 1 7 8 8 8 14 1 1 7 3 3 6 4 4 5 2 2 7 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 11 11 9 10 10 14 15 15 7 8 8 6 9 9 5 6 6 7 12 12 4 13 13 112.1918 117.6963 130.1119 105.4582 113.3136 118.8336 123.0216 117.2939 119.6845 105.8577 135.9739 118.1683 123.3751 131.4704 105.1546 117.4525 118.2972 124.2503 111.3377 119.9729 128.6894 128.0122 116.7244 115.2634 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 6 11 2 2 11 11 1 1 10 10 7 7 10 10 8 8 14 14 15 15 1 1 8 8 1 1 7 7 3 3 6 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 2 2 6 6 6 6 9 9 7 7 10 10 8 8 10 10 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 7 8 7 8 7 12 6 9 4 13 5 6 3 13 4 6 4 6 3 9 3 9 4 5 4 5 2 12 2 0.0024 180.0029 -0.0006 -180.0043 179.9987 -0.0049 -0.0032 -180.0023 -0.0021 179.9982 0.0018 -180.0012 180.0001 0.0006 -0.0011 180.0019 -179.9992 0.0003 0.0005 -180.0 179.9989 -0.0013 0.0018 -179.9984 -179.9969 0.0036 -0.0009 179.9996 180.0026 0.0017 0.0029 -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 0 130.087 AuxInfo=1/0/N:9,10,7,6,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:s1;;;;s1;s3s6;s4s5s6;s2s7;s3s4;s1;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 1.346776 0.000000 3.489522 3.602971 0.000000 3.675692 4.559879 2.438568 0.000000 3.068019 4.378030 4.231148 2.397274 0.000000 1.363616 2.271460 2.407740 2.342578 2.428923 0.000000 2.187175 2.279149 1.353029 2.718595 3.695619 1.385715 0.000000 2.528075 3.631076 2.826450 1.352163 1.404719 1.382020 2.403161 0.000000 2.107939 1.336959 2.521347 4.089630 4.629371 2.211849 1.405650 3.533772 0.000000 3.953110 4.463920 1.350469 1.354138 3.614748 2.623272 2.245322 2.313003 3.624911 0.000000 1.012456 2.031213 4.444493 4.250460 3.022863 2.140893 3.177871 2.954302 3.061833 4.757375 0.000000 3.132551 2.085746 2.993451 4.956979 5.697174 3.270799 2.245965 4.552262 1.080531 4.270027 4.031219 0.000000 5.035816 5.490494 2.066460 2.068310 4.462743 3.707715 3.227706 3.275053 4.548771 1.084691 5.839672 5.054595 0.000000 2.814477 4.159928 4.822530 3.309323 1.010862 2.656629 4.034529 2.108137 4.699619 4.419034 2.447428 5.779218 5.345039 0.000000 4.074381 5.373342 4.808204 2.603754 1.010974 3.330993 4.492568 2.092066 5.542570 3.945690 4.014947 6.593513 4.610496 1.752855 0.000000 2.3335537 1.5522418 0.9321745 -10.00880 -9.95790 -9.95788 -9.94431 -9.92800 -1.01122 -0.92667 -0.86924 -0.81216 -0.78249 -0.74357 -0.63647 -0.60825 -0.57807 -0.54874 -0.50872 -0.49262 -0.46738 -0.44065 -0.43016 -0.39529 -0.37931 -0.37675 -0.32963 -0.26572 -0.26537 -0.25179 -0.24309 -0.21052 -0.20791 -0.07980 -0.04102 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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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.15912 0.83106 0.83395 0.71081 0.94187 1.01051 1.17012 0.13189 0.18845 0.43353 1.16002 0.83008 0.91536 0.77613 1.02207 0.94650 0.87616 0.15202 0.01571 0.28240 1.15977 0.83028 0.89248 0.73909 0.94481 1.12654 0.85914 -0.09312 0.25347 0.28195 1.15967 0.83042 0.88410 0.71193 1.14356 0.92591 0.88905 0.28582 -0.11021 0.30636 1.15906 0.83138 0.81719 0.74128 0.99136 0.94782 1.21077 0.20792 0.17369 0.55290 1.17409 0.81399 0.76057 0.23432 0.89692 0.91653 0.88355 -0.05828 0.01801 0.21569 1.17422 0.81398 0.77017 0.29534 0.93760 0.89975 0.82503 -0.10137 0.11753 0.22871 1.17434 0.81417 0.77473 0.19663 0.92038 0.85784 0.79848 0.18365 -0.06045 0.17385 1.17428 0.81414 0.76498 0.51252 0.93713 0.88727 0.81965 0.16840 0.10745 0.21984 1.17441 0.81420 0.78222 0.46678 0.90994 0.91137 0.76137 0.18454 0.18478 0.21144 0.49688 0.17906 0.51379 0.20585 0.52028 0.23013 0.49873 0.19435 0.48869 0.17339 0.8346 5.1496 -0.0007 5.2168 -62.5118 -46.9226 -59.5656 4.2512 -0.0007 -0.0014 -6.1784 9.4107 -3.2323 4.2512 -0.0007 -0.0014 13.6699 50.3874 0.0032 9.5953 -4.8666 -0.0057 -2.0670 -3.1743 -0.0058 -0.0056 -955.0345 -523.6416 -59.4441 71.0913 -0.0080 -2.3738 -0.0159 -0.0019 0.0011 -178.0789 -167.8726 -120.9234 0.0007 -0.0099 -5.9783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:9,10,7,6,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:s1;;;;s1;s3s6;s4s5s6;s2s7;s3s4;s1;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 1.394900 0.000000 3.582267 3.661118 0.000000 3.763752 4.639912 2.455984 0.000000 3.211419 4.543180 4.249169 2.344286 0.000000 1.390748 2.312012 2.479151 2.399222 2.483777 0.000000 2.255270 2.311620 1.380262 2.755558 3.755844 1.435600 0.000000 2.615725 3.729004 2.872299 1.363766 1.379046 1.430616 2.458994 0.000000 2.192354 1.359943 2.570141 4.164733 4.764977 2.282786 1.438816 3.634263 0.000000 4.059184 4.542053 1.355079 1.377290 3.605813 2.706686 2.285127 2.359761 3.691553 0.000000 1.016739 2.073130 4.551990 4.378291 3.248101 2.188607 3.256325 3.082087 3.140240 4.891950 0.000000 3.225282 2.123444 3.038194 5.027085 5.831576 3.348305 2.282133 4.652891 1.087271 4.326607 4.116137 0.000000 5.151893 5.578937 2.089605 2.092827 4.436741 3.799992 3.281269 3.321091 4.625360 1.094016 5.983391 5.120501 0.000000 3.025371 4.419531 4.911145 3.287939 1.015589 2.757597 4.169019 2.111789 4.926686 4.460646 2.746618 6.013920 5.364148 0.000000 4.218305 5.528493 4.764871 2.493628 1.018772 3.374761 4.514929 2.056245 5.647876 3.866620 4.259224 6.690317 4.498450 1.759002 0.000000 2.3004542 1.4630267 0.8942854 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= 109 109 109 110 110 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2405 LenP2D= 9067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.83D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 110 110 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -466.550241008718 -466.535950219088 0.014290789630 -466.631075339776 -0.095125120688 -466.642085771815 -0.011010432038 -466.665371375499 -0.023285603685 -466.666468645707 -0.001097270207 -466.666558878265 -0.000090232558 -466.666579765535 -0.000020887270 -466.666582088081 -0.000002322546 -466.666551588746 0.000030499335 -466.666551460308 0.000000128438 -466.666551667826 -0.000000207518 -466.666551672129 -0.000000004303 -466.666551674975 -0.000000002846 -466.666551675409 -0.000000000434 -466.666551675427 -0.000000000018 -466.666551675431 -0.000000000004 -466.666551675 17 4.653532984507e+02 -2.089051527422e+03 6.565463769762e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19643677. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.28356922e-01 2.02600032e+00 -2.94868881e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 0.012048810 0.051325436 0.000007592 -0.024125528 -0.002589933 -0.000021486 0.009492217 -0.018045660 0.000027547 0.013441020 0.015675362 0.000013366 -0.005276522 -0.023542970 0.000011489 -0.009775735 0.020572709 0.000028838 -0.004962497 -0.021614818 -0.000053820 0.031206100 0.032112430 -0.000023030 -0.031497689 -0.031834229 0.000014113 0.001266094 -0.021417207 -0.000023429 -0.001357887 0.004254366 0.000006012 -0.001790442 -0.005202361 0.000008672 0.005455253 -0.004577677 0.000004033 -0.000264080 0.004544283 0.000000751 0.006140885 0.000340268 -0.000000647 0.051325436 0.015226748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -466.678625526173 -466.678644441477 -0.000018915304 -466.678633203554 0.000011237923 -466.678652955493 -0.000019751938 -466.678653612006 -0.000000656513 -466.678653672751 -0.000000060746 -466.678653685886 -0.000000013134 -466.678653686844 -0.000000000959 -466.678653686903 -0.000000000059 -466.678653686921 -0.000000000018 -466.678653686921 0.000000000000 -466.678653687 11 4.646504024765e+02 -2.070022578106e+03 6.475812734555e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19642412. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -14.089574 -14.049658 -14.041534 -14.005134 -14.001330 -10.012071 -9.967428 -9.960597 -9.951914 -9.936207 -0.979662 -0.915097 -0.867188 -0.801251 -0.773189 -0.729060 -0.624734 -0.602837 -0.569418 -0.545222 -0.505846 -0.487187 -0.460227 -0.426130 -0.423410 -0.395498 -0.376095 -0.369080 -0.326038 -0.262250 -0.258940 -0.249746 -0.243834 -0.207580 -0.206298 -0.081004 -0.045516 -0.002319 0.007527 0.069062 0.091051 0.091409 0.100526 0.125403 0.135988 0.154234 0.168726 0.202172 0.206973 0.215717 0.234431 0.246304 0.248594 0.279128 0.287835 0.303337 0.318610 0.328682 0.347948 0.361761 0.375143 0.390110 0.394864 0.397877 0.408823 0.411821 0.440734 0.457632 0.495033 0.497219 0.528348 0.531232 0.556680 0.560939 0.580046 0.590697 0.625591 0.651078 0.668559 0.694216 0.707046 0.758072 0.774058 0.806158 0.821333 0.845464 0.919991 0.927706 0.946652 0.972411 1.057533 1.074781 1.124592 1.150987 1.186696 1.304964 1.327875 1.428082 1.454414 1.480490 22.295562 22.473188 22.514404 22.603594 22.686426 31.408357 31.433477 31.470896 31.524711 31.535754 22.045371 22.049323 22.046154 22.046174 22.046315 15.957407 15.952878 15.956128 15.953568 15.953969 1.899916 1.848610 1.931294 2.116471 2.038942 1.840695 1.821229 1.728846 1.530813 1.504941 1.627252 1.665837 1.724557 1.593512 1.156041 1.446370 1.482349 1.353663 1.359495 1.978432 1.542077 1.533994 2.000591 1.694621 1.897364 1.954135 1.788274 1.914394 1.370927 1.494107 1.368714 2.181860 2.214132 1.192744 1.711810 1.757128 1.973903 2.019271 1.614674 1.150961 1.618460 1.294612 1.257644 1.699216 1.512912 1.362186 1.374700 2.101724 2.124382 2.494511 2.141453 1.503139 1.969098 2.311919 2.411986 1.510381 2.555470 2.219338 1.969654 2.166978 1.979260 3.179558 3.674016 1.970378 2.223643 2.048753 2.252809 2.195813 2.285520 2.773337 2.048053 2.649790 2.275475 2.750806 2.681476 2.792624 3.041864 2.651050 2.660655 2.688078 2.575760 2.884127 2.694502 2.905000 2.826597 3.511790 3.582251 3.983282 3.849663 3.934156 57.413559 57.399768 57.407259 57.398864 57.386362 80.093319 80.071185 80.048759 80.071235 80.069192 4.646504024765D+02 PT250.600S 2017-06-29T05:24:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N N C C C C C H H H H H -0.411306 0.023557 0.005595 -0.026621 -0.633381 0.144604 0.039040 0.166381 -0.405657 -0.401064 0.324064 0.280361 0.249583 0.306926 0.337918 0.00000 -10.01207 -9.96743 -9.96060 -9.95191 -9.93621 -0.97966 -0.91510 -0.86719 -0.80125 -0.77319 -0.72906 -0.62473 -0.60284 -0.56942 -0.54522 -0.50585 -0.48719 -0.46023 -0.42613 -0.42341 -0.39550 -0.37610 -0.36908 -0.32604 -0.26225 -0.25894 -0.24975 -0.24383 -0.20758 -0.20630 -0.08100 -0.04552 -0.00232 0.00753 0.06906 0.09105 0.09141 0.10053 0.12540 0.13599 0.15423 0.16873 0.20217 0.20697 0.21572 0.23443 0.24630 0.24859 0.27913 0.28783 0.30334 0.31861 0.32868 0.34795 0.36176 0.37514 0.39011 0.39486 0.39788 0.40882 0.41182 0.44073 0.45763 0.49503 0.49722 0.52835 0.53123 0.55668 0.56094 0.58005 0.59070 0.62559 0.65108 0.66856 0.69422 0.70705 0.75807 0.77406 0.80616 0.82133 0.84546 0.91999 0.92771 0.94665 0.97241 1.05753 1.07478 1.12459 1.15099 1.18670 1.30496 1.32787 1.42808 1.45441 1.48049 22.29556 22.47319 22.51440 22.60359 22.68643 31.40836 31.43348 31.47090 31.52471 31.53575 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 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 -14.08957 -14.04966 -14.04153 -14.00513 -14.00133 -10.01207 -9.96743 -9.96060 -9.95191 -9.93621 -0.97966 -0.91510 -0.86719 -0.80125 -0.77319 -0.72906 -0.62473 -0.60284 -0.56942 -0.54522 -0.50585 -0.48719 -0.46023 -0.42613 -0.42341 -0.39550 -0.37610 -0.36908 -0.32604 -0.26225 -0.25894 -0.24975 -0.24383 -0.20758 -0.20630 -0.08100 -0.04552 -0.00232 0.00753 0.06906 0.09105 0.09141 0.10053 0.12540 0.13599 0.15423 0.16873 0.20217 0.20697 0.21572 0.23443 0.24630 0.24859 0.27913 0.28783 0.30334 0.31861 0.32868 0.34795 0.36176 0.37514 0.39011 0.39486 0.39788 0.40882 0.41182 0.44073 0.45763 0.49503 0.49722 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0.00521 -0.00154 0.00773 -0.01383 -0.01376 -0.00765 -0.02716 -0.01506 0.00004 0.08884 0.02319 -0.07714 0.11568 0.01898 -0.00001 -0.03251 -0.07118 0.00000 0.00000 0.00297 0.00000 0.00000 -0.00522 -0.00001 0.03080 0.00000 0.00001 0.00008 1.05436 -0.55576 -1.45764 0.00410 0.62974 -0.03472 0.27015 -0.40911 0.82658 0.12948 -0.70224 -0.23792 -0.15180 -0.03902 -0.00001 0.32914 -0.30448 -0.00003 0.00001 -0.13334 -0.20715 0.17871 -0.31153 0.00001 -0.56339 -0.27456 -0.41443 -0.00009 0.20981 -0.38960 0.00000 -0.01857 0.00000 -0.03424 0.23075 0.00014 0.20469 0.00009 0.38651 0.49406 -0.49130 -0.29828 0.00001 1.34784 1.43431 0.26684 -0.50103 0.99670 -1.68677 -0.75124 0.48761 0.42187 -0.18939 0.42319 0.32362 -0.12395 0.08205 0.65564 -0.23351 -0.31289 0.59354 -0.32259 -0.00996 0.00091 -0.03477 0.00725 0.00103 0.00919 -0.01583 0.03485 0.01016 0.00341 0.00004 0.00002 0.00029 0.00003 0.00000 0.00004 -0.00018 0.00001 0.00002 -0.00004 0.00384 0.04553 0.08224 -0.06342 0.02056 -0.04097 -0.07373 0.06139 -0.06324 -0.04281 0.15732 0.13894 -0.10876 -0.07575 0.00002 -0.03254 0.06402 0.00000 0.00000 0.00674 0.00000 0.00000 0.01189 -0.00001 0.01416 0.00000 0.00000 0.00001 0.07611 -0.09938 0.12528 -0.00034 -0.04133 0.01242 0.00519 -0.00765 0.06461 -0.03385 -0.05450 -0.03909 -0.02090 -0.09232 -0.00004 0.02802 -0.02402 -0.00001 -0.00001 -0.08926 -0.04920 -0.00832 -0.11590 0.00000 -0.09489 0.00869 -0.09594 -0.00002 0.06655 -0.15607 0.00000 -0.00687 -0.00001 -0.00531 0.06151 0.00003 -0.11250 -0.00005 0.05067 0.12667 0.06310 0.04698 -0.00001 -0.04527 0.16294 -0.09838 -0.21685 0.54559 0.55409 -0.11118 -0.09670 -0.38533 0.65112 -0.04242 -0.40812 -0.12510 -0.25643 -0.67177 0.21203 0.19060 -0.33752 0.28573 0.00377 -0.00107 -0.00067 -0.00185 0.00701 -0.00162 -0.01386 -0.00558 0.00121 -0.00607 0.00007 0.00032 0.00026 -0.00005 -0.00027 -0.00091 0.00082 0.00098 0.00079 0.00070 -0.00194 0.00820 0.01223 -0.00015 0.00387 -0.01533 -0.02446 0.02544 -0.01776 -0.01837 0.07546 0.05605 -0.06231 -0.05328 0.00002 -0.03141 0.05649 0.00000 0.00000 0.02126 0.00001 0.00001 0.03925 -0.00002 0.04394 0.00000 0.00000 0.00003 0.31984 -0.99868 1.52832 -0.00417 -0.46495 0.42244 -0.37723 -0.08380 0.33379 0.09265 -0.93212 -0.55386 0.05155 -0.16708 -0.00005 0.03127 -0.53622 -0.00004 -0.00003 -0.27469 0.26267 -0.27875 -0.28405 0.00000 -0.33535 -0.06122 -0.36281 -0.00009 0.09130 -0.14133 -0.00002 0.00402 0.00001 0.10856 -0.26947 -0.00017 -0.26363 -0.00012 -0.38500 -0.56654 0.56311 0.50130 0.00002 -0.83480 -1.33753 -0.26465 0.07919 -1.68610 -1.24494 -0.12560 0.04309 0.86768 -0.05324 -0.58329 -0.30807 -0.25709 -0.03489 0.18445 -0.16225 0.02871 0.44431 -0.29115 -0.02849 -0.04881 -0.03676 0.04404 -0.02702 -0.01349 -0.02454 0.00298 0.00852 0.01508 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.15920 0.83106 0.83242 0.73846 0.92480 0.99481 1.16332 0.14526 0.19666 0.44383 1.16013 0.83002 0.91940 0.79517 1.00885 0.91901 0.87378 0.17598 0.02181 0.29414 1.15981 0.83026 0.89288 0.75210 0.93622 1.11605 0.86021 -0.08744 0.26282 0.28980 1.15972 0.83040 0.88419 0.72992 1.12873 0.91921 0.89105 0.29519 -0.08632 0.31529 1.15906 0.83135 0.81892 0.73837 0.99070 0.95772 1.20564 0.21850 0.16528 0.54057 1.17421 0.81410 0.75439 0.30464 0.86928 0.89584 0.86821 -0.06173 0.01243 0.22564 1.17434 0.81406 0.76748 0.35772 0.91613 0.87684 0.81202 -0.09708 0.10712 0.23795 1.17439 0.81419 0.77719 0.19946 0.90353 0.85931 0.79261 0.15700 -0.05696 0.18083 1.17436 0.81418 0.76632 0.52502 0.92018 0.88109 0.80505 0.15927 0.09280 0.22756 1.17446 0.81423 0.78228 0.47381 0.90440 0.89773 0.75731 0.17714 0.17914 0.21518 0.49178 0.18227 0.50908 0.21385 0.51535 0.24042 0.49438 0.19434 0.48441 0.17313 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N N C C C C C H H H H H -0.429826 0.001695 -0.012719 -0.067370 -0.626119 0.143001 0.033426 0.198439 -0.365835 -0.375681 0.325947 0.277073 0.244229 0.311285 0.342455 0.00000 3.81543842e-01 2.05082342e+00 5.34265952e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9698 5.2127 0.0001 5.3021 -61.8501 -45.9249 -60.1695 4.5272 -0.0003 -0.0003 -5.8686 10.0566 -4.1880 4.5272 -0.0003 -0.0003 19.8135 51.6053 0.0187 9.2238 -4.9001 0.0074 -1.0664 -3.3363 0.0054 -0.0007 -1005.0346 -521.9510 -60.6914 69.2888 -0.0061 -5.4057 -0.0039 -0.0013 0.0006 -178.5362 -177.8512 -122.7727 0.0005 -0.0017 -7.0399 0 -466.6786537 3.205E-9 5.654E-4 -4.3631394,7.4768442,-3.1137048,3.3658346,-0.0002435,-0.0002431 C01 [X(C5H5N5)] 0.3815438 2.0508234 0.0000534 @ 0.002647814 0.000657585 -0.000002386 -0.001141358 -0.001348213 0.000007445 -0.000005047 0.000417481 -0.000001878 0.000149088 -0.000020521 -0.000001618 -0.000214773 0.000439839 -0.000000169 -0.001389831 -0.000177906 -0.000003313 -0.000210094 0.000643574 0.000003930 -0.000363350 -0.000235089 0.000001674 0.000345745 0.000422026 -0.000004454 -0.000130265 -0.000583356 0.000005206 -0.000165788 -0.000097233 -0.000001100 0.000077978 -0.000085398 -0.000001586 0.000164129 0.000086176 -0.000001735 0.000147556 -0.000072673 -0.000000043 0.000088196 -0.000046293 0.000000027 130.087 AuxInfo=1/0/N:9,10,7,6,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:s1;;;;s1;s3s6;s4s5s6;s2s7;s3s4;s1;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000096600 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H5N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.087 0 1 AuxInfo=1/0/N:9,10,7,6,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:s1;;;;s1;s3s6;s4s5s6;s2s7;s3s4;s1;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17968.inp" -scrdir="/scratch/" chk=000096600-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 000096600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 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 (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| 0.002655 0.000566 0.005049 0.001662 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.199396e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 491.1122829103 110 260 110 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:9,10,7,6,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:s1;;;;s1;s3s6;s4s5s6;s2s7;s3s4;s1;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 1.394900 0.000000 3.582267 3.661119 0.000000 3.763752 4.639911 2.455984 0.000000 3.211419 4.543179 4.249169 2.344286 0.000000 1.390747 2.312012 2.479151 2.399222 2.483777 0.000000 2.255270 2.311619 1.380262 2.755558 3.755844 1.435600 0.000000 2.615725 3.729003 2.872299 1.363766 1.379046 1.430616 2.458994 0.000000 2.192354 1.359943 2.570141 4.164732 4.764977 2.282786 1.438815 3.634263 0.000000 4.059183 4.542052 1.355078 1.377290 3.605812 2.706685 2.285127 2.359762 3.691552 0.000000 1.016739 2.073130 4.551990 4.378290 3.248101 2.188607 3.256325 3.082086 3.140240 4.891950 0.000000 3.225282 2.123444 3.038194 5.027085 5.831576 3.348306 2.282134 4.652892 1.087271 4.326607 4.116137 0.000000 5.151893 5.578936 2.089604 2.092827 4.436741 3.799992 3.281269 3.321091 4.625359 1.094016 5.983390 5.120500 0.000000 3.025371 4.419531 4.911145 3.287939 1.015589 2.757597 4.169019 2.111789 4.926686 4.460646 2.746618 6.013921 5.364148 0.000000 4.218306 5.528494 4.764871 2.493628 1.018772 3.374761 4.514929 2.056245 5.647876 3.866620 4.259224 6.690317 4.498450 1.759002 0.000000 C5H5N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:9,10,7,6,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:s1;;;;s1;s3s6;s4s5s6;s2s7;s3s4;s1;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; 2.3004545 1.4630270 0.8942855 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= 2485 NPrTT= 13105 LenC2= 2405 LenP2D= 9067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.83D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -466.567691845002 -466.540327409588 0.027364435414 -466.643416862622 -0.103089453034 -466.654811769706 -0.011394907084 -466.677242918652 -0.022431148946 -466.678449099007 -0.001206180356 -466.678579359350 -0.000130260343 -466.678593851781 -0.000014492431 -466.678596712326 -0.000002860545 -466.678659405133 -0.000062692807 -466.678659230846 0.000000174287 -466.678659521769 -0.000000290923 -466.678659540772 -0.000000019004 -466.678659545381 -0.000000004609 -466.678659546146 -0.000000000765 -466.678659546177 -0.000000000030 -466.678659546178 -0.000000000001 -466.678659546187 -0.000000000008 -466.678659546 18 4.646504258305e+02 -2.070022852779e+03 6.475814844917e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19642592. IVT= 56380 IEndB= 56380 NGot= 939524096 MDV= 920829152 LenX= 920829152 LenY= 920816611 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19634537. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.47D-15 2.08D-09 XBig12= 3.07D+02 1.28D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.47D-15 2.08D-09 XBig12= 1.23D+02 2.51D+00. 45 vectors produced by pass 2 Test12= 5.47D-15 2.08D-09 XBig12= 1.31D+00 1.27D-01. 45 vectors produced by pass 3 Test12= 5.47D-15 2.08D-09 XBig12= 1.19D-03 4.71D-03. 39 vectors produced by pass 4 Test12= 5.47D-15 2.08D-09 XBig12= 2.86D-07 7.25D-05. 8 vectors produced by pass 5 Test12= 5.47D-15 2.08D-09 XBig12= 2.17D-11 5.02D-07. 2 vectors produced by pass 6 Test12= 5.47D-15 2.08D-09 XBig12= 3.26D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 229 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.203 2.120 104.186 0.000 0.000 36.221 244.269 8.493 252.841 0.000 0.000 53.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT344S 2017-06-29T05:26:05.000+02:00 -14.08958 -14.04966 -14.04154 -14.00512 -14.00132 -10.01206 -9.96743 -9.96059 -9.95191 -9.93621 -0.97967 -0.91509 -0.86719 -0.80125 -0.77319 -0.72906 -0.62473 -0.60283 -0.56942 -0.54522 -0.50585 -0.48719 -0.46022 -0.42613 -0.42341 -0.39550 -0.37609 -0.36908 -0.32603 -0.26225 -0.25894 -0.24974 -0.24383 -0.20758 -0.20629 -0.08100 -0.04551 -0.00232 0.00753 0.06906 0.09105 0.09142 0.10053 0.12541 0.13599 0.15424 0.16873 0.20217 0.20699 0.21571 0.23445 0.24631 0.24869 0.27913 0.28785 0.30335 0.31864 0.32869 0.34795 0.36176 0.37513 0.39009 0.39488 0.39789 0.40882 0.41181 0.44075 0.45765 0.49503 0.49722 0.52836 0.53124 0.55668 0.56094 0.58006 0.59071 0.62563 0.65110 0.66855 0.69422 0.70708 0.75809 0.77409 0.80615 0.82137 0.84546 0.92000 0.92773 0.94667 0.97241 1.05754 1.07480 1.12466 1.15103 1.18671 1.30497 1.32787 1.42818 1.45441 1.48050 22.29557 22.47319 22.51441 22.60360 22.68643 31.40836 31.43348 31.47090 31.52472 31.53576 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N N C C C C C H H H H H -0.429886 0.001713 -0.012785 -0.067432 -0.626150 0.143037 0.033432 0.198442 -0.365834 -0.375552 0.325949 0.277090 0.244223 0.311292 0.342462 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N N N C C C C C -0.103938 0.001713 -0.012785 -0.067432 0.027603 0.143037 0.033432 0.198442 -0.088744 -0.131329 0.00000 -5.73788083e-01 -2.00552978e+00 5.31951786e-05 1.13203123e+02 2.12008574e+00 1.04185753e+02 -7.18979654e-05 -9.33775098e-05 3.62206028e+01 -7.8845 -0.0003 -0.0003 0.0006 10.0721 12.2222 138.7052 193.0355 272.8836 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 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 138.6882 193.0313 272.8825 290.9988 325.8793 485.4283 504.8868 506.5868 535.6001 569.8675 585.9337 625.4852 667.8824 679.3774 785.3787 845.7370 851.5536 906.4502 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