Gaussian 09 GINC-KIMIK2124 CBGUSER 000076905 EM64L-G09RevD.01 10-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 140.09839999999997 0 1 AuxInfo=1/0/N:8,4,9,10,6,7,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:21O1N2NCC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s4;s5;s6;s4;s7;s2s9;s1s3s7;s4;s4;s6;s8;s8;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13248.inp" -scrdir="/scratch/" chk=000076905.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 000076905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 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 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 2 2 3 3 3 4 4 4 4 5 6 6 7 7 8 8 8 9 9 10 11 5 10 11 20 21 5 8 12 13 6 7 14 9 11 15 16 17 10 18 19 1.2438 1.352 1.3519 1.3921 1.012 1.0153 1.4925 1.5261 1.0971 1.0968 1.3856 1.3904 1.0855 1.3905 1.4539 1.0952 1.0945 1.0953 1.3855 1.0817 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 11 11 20 5 5 5 8 8 12 2 2 4 5 5 7 6 6 9 4 4 4 15 15 16 7 7 10 2 2 9 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 10 20 21 21 8 12 13 12 13 13 4 6 6 7 14 14 9 11 11 15 16 17 16 17 17 10 18 18 9 19 19 3 7 7 116.3575 125.835 119.3329 114.832 112.3202 109.1801 110.3537 108.9726 109.7414 106.0676 116.5684 124.0444 119.3872 117.9083 120.524 121.5676 119.7343 120.1498 120.1158 111.1739 110.2218 111.1261 108.1394 107.8961 108.1679 117.9071 124.8706 117.2223 124.0484 115.11 120.8415 120.8159 121.4397 117.7381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 20 20 21 21 8 8 12 12 13 13 5 5 5 12 12 12 13 13 13 2 2 4 4 5 5 14 14 6 6 11 11 6 6 9 9 7 7 18 18 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 5 5 10 10 11 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 4 6 9 19 1 7 1 7 2 6 2 6 2 6 15 16 17 15 16 17 15 16 17 7 14 7 14 9 11 9 11 10 18 10 18 1 3 1 3 2 19 2 19 -179.9744 0.0068 -0.0043 179.9929 179.7035 0.6006 -0.4469 -179.5498 -89.9878 90.0301 31.0036 -148.9785 147.2093 -32.7728 -60.9492 179.1509 59.2463 177.9402 58.0403 -61.8642 62.1981 -57.7018 -177.6064 -0.0057 179.8776 179.975 -0.1417 0.0018 -179.997 -179.8803 0.121 0.0005 -179.9755 179.9993 0.0232 0.8967 179.9937 -179.1021 -0.0051 0.0008 -179.9962 179.9787 -0.0183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3545 LenP2D= 12620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.40D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00183 0.00250 0.01599 0.01780 0.01797 0.01956 0.02080 0.02213 0.02244 0.02290 0.02299 0.03116 0.04061 0.04314 0.05012 0.05541 0.05663 0.08720 0.10938 0.12098 0.13184 0.13840 0.15572 0.15668 0.15890 0.15978 0.16142 0.18741 0.20032 0.21086 0.23026 0.23747 0.24261 0.24706 0.26365 0.29332 0.32189 0.33560 0.34004 0.34185 0.34353 0.34408 0.35296 0.35479 0.35600 0.35685 0.37257 0.42838 0.44601 0.44980 0.45684 0.46037 0.47277 0.51352 0.54010 0.78540 RFO step: Lambda=-2.16608199D-08. 1 2 0.00094999 0.00000047 0.00000035 0.00000005 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 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.39695 2.59860 2.57446 2.61793 1.92268 1.92647 2.86539 2.93215 2.08900 2.08870 2.67626 2.67389 2.06788 2.67859 2.85835 2.08874 2.08782 2.08627 2.67062 2.07038 2.07174 2.05894 2.14649 2.05538 2.07805 1.94983 1.89230 1.91789 1.89994 1.91939 1.88299 2.02758 2.12402 2.13137 2.09474 2.11698 2.07143 2.06176 2.05364 2.16761 1.94016 1.93063 1.92110 1.88769 1.88996 1.89302 2.06760 2.13752 2.07744 2.15920 2.02082 2.10313 2.12264 2.12353 2.03698 3.12533 0.00565 -0.00973 3.12305 -3.03817 0.09556 0.01572 -3.13373 -1.29516 1.82443 0.79850 -2.36509 2.85265 -0.31095 -1.08642 3.09931 1.00759 3.10760 1.01013 -1.08158 1.04810 -1.04936 -3.14107 0.00707 -3.12625 -3.11131 0.03856 -0.01565 -3.13764 3.11789 -0.00410 0.01178 -3.09127 3.13239 0.02934 0.26180 -2.87193 -2.85890 0.29056 0.00091 -3.13147 3.10531 -0.02707 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00005 0.00000 -0.00007 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00006 -0.00007 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00005 -0.00002 -0.00002 0.00012 0.00014 -0.00004 -0.00001 -0.00035 -0.00040 -0.00032 -0.00037 -0.00036 -0.00041 0.00015 0.00016 0.00018 0.00012 0.00013 0.00015 0.00019 0.00020 0.00021 -0.00005 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00001 0.00042 0.00040 0.00042 0.00040 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00006 -0.00005 0.00003 -0.00017 0.00004 -0.00004 -0.00006 -0.00002 -0.00002 0.00008 -0.00007 0.00003 -0.00001 -0.00003 -0.00016 -0.00002 0.00000 0.00014 0.00003 -0.00008 0.00010 -0.00008 -0.00001 -0.00001 0.00011 -0.00005 0.00005 0.00010 -0.00013 0.00003 0.00004 -0.00016 0.00013 0.00003 -0.00012 0.00009 0.00012 -0.00013 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00005 0.00007 -0.00006 0.00014 -0.00008 -0.00014 -0.00018 0.00032 0.00000 0.00027 -0.00036 0.00006 -0.00044 -0.00071 0.00029 0.00002 -0.00059 -0.00087 -0.00052 -0.00080 -0.00047 -0.00074 0.00110 0.00113 0.00119 0.00110 0.00112 0.00119 0.00100 0.00102 0.00109 -0.00008 0.00013 0.00021 0.00042 -0.00005 0.00006 -0.00025 -0.00015 -0.00002 -0.00002 -0.00014 -0.00014 0.00038 0.00065 0.00050 0.00077 0.00024 -0.00021 0.00023 -0.00021 -0.00001 0.00003 0.00004 0.00003 -0.00005 -0.00004 0.00004 -0.00017 0.00004 -0.00002 -0.00005 0.00000 -0.00003 0.00008 -0.00009 0.00003 -0.00001 -0.00002 -0.00013 -0.00003 0.00000 0.00014 0.00008 -0.00008 0.00004 -0.00006 0.00000 0.00001 0.00011 -0.00006 0.00000 0.00011 -0.00013 0.00001 0.00003 -0.00020 0.00016 0.00003 -0.00006 0.00002 0.00013 -0.00015 0.00006 -0.00002 0.00000 -0.00002 -0.00002 -0.00006 0.00008 -0.00007 0.00015 -0.00009 -0.00015 -0.00014 0.00028 0.00001 0.00033 -0.00038 0.00004 -0.00032 -0.00057 0.00025 0.00001 -0.00094 -0.00126 -0.00084 -0.00117 -0.00083 -0.00115 0.00126 0.00129 0.00137 0.00122 0.00125 0.00134 0.00119 0.00122 0.00131 -0.00012 0.00011 0.00022 0.00045 -0.00005 0.00007 -0.00028 -0.00016 0.00001 -0.00001 -0.00011 -0.00013 0.00080 0.00105 0.00092 0.00117 0.00021 -0.00022 0.00022 -0.00021 2.39694 2.59863 2.57450 2.61796 1.92263 1.92643 2.86543 2.93198 2.08904 2.08867 2.67620 2.67389 2.06785 2.67868 2.85826 2.08878 2.08781 2.08625 2.67049 2.07035 2.07174 2.05909 2.14657 2.05531 2.07809 1.94977 1.89230 1.91790 1.90004 1.91932 1.88300 2.02769 2.12389 2.13138 2.09477 2.11679 2.07160 2.06179 2.05359 2.16763 1.94029 1.93047 1.92116 1.88767 1.88995 1.89300 2.06758 2.13746 2.07752 2.15913 2.02097 2.10305 2.12250 2.12339 2.03727 3.12534 0.00597 -0.01011 3.12309 -3.03849 0.09499 0.01598 -3.13373 -1.29610 1.82316 0.79766 -2.36626 2.85182 -0.31210 -1.08516 3.10060 1.00897 3.10882 1.01139 -1.08024 1.04929 -1.04814 -3.13977 0.00695 -3.12614 -3.11109 0.03901 -0.01570 -3.13758 3.11761 -0.00427 0.01179 -3.09127 3.13227 0.02921 0.26260 -2.87088 -2.85798 0.29173 0.00112 -3.13170 3.10554 -0.02728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.003307 0.000950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.149494e-08 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 2 2 3 3 3 4 4 4 4 5 6 6 7 7 8 8 8 9 9 10 11 5 10 11 20 21 5 8 12 13 6 7 14 9 11 15 16 17 10 18 19 1.2684 1.3751 1.3623 1.3853 1.0174 1.0194 1.5163 1.5516 1.1055 1.1053 1.4162 1.415 1.0943 1.4175 1.5126 1.1053 1.1048 1.104 1.4132 1.0956 1.0963 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 11 11 20 5 5 5 8 8 12 2 2 4 5 5 7 6 6 9 4 4 4 15 15 16 7 7 10 2 2 9 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 10 20 21 21 8 12 13 12 13 13 4 6 6 7 14 14 9 11 11 15 16 17 16 17 17 10 18 18 9 19 19 3 7 7 117.9688 122.9847 117.7648 119.0633 111.717 108.4208 109.8869 108.8583 109.9727 107.8875 116.1716 121.6974 122.1187 120.0196 121.2943 118.6844 118.1299 117.6651 124.1946 111.1629 110.6167 110.0711 108.1564 108.2866 108.4619 118.4645 122.4708 119.0286 123.713 115.7844 120.5008 121.6186 121.6693 116.7105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 5 5 20 20 21 21 8 8 12 12 13 13 5 5 5 12 12 12 13 13 13 2 2 4 4 5 5 14 14 6 6 11 11 6 6 9 9 7 7 18 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 5 5 10 10 11 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 4 6 9 19 1 7 1 7 2 6 2 6 2 6 15 16 17 15 16 17 15 16 17 7 14 7 14 9 11 9 11 10 18 10 18 1 3 1 3 2 19 2 179.0684 0.3235 -0.5575 178.9376 -174.0742 5.4751 0.9009 -179.5497 -74.2072 104.5319 45.7509 -135.5099 163.4447 -17.8161 -62.247 177.5773 57.7308 178.0522 57.8765 -61.97 60.0519 -60.1238 -179.9703 0.4052 -179.1209 -178.2648 2.2091 -0.8965 -179.7736 178.6419 -0.2352 0.675 -177.1166 179.4726 1.681 14.9999 -164.5492 -163.8029 16.648 0.0522 -179.4202 177.9213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:8,4,9,10,6,7,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:21O1N2NCC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s4;s5;s6;s4;s7;s2s9;s1s3s7;s4;s4;s6;s8;s8;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.011899 0.000000 2.293199 5.049616 0.000000 5.150536 2.420888 6.164870 0.000000 4.186509 1.352003 4.814281 1.492545 0.000000 2.804635 2.417713 3.710435 2.485406 1.385605 0.000000 2.355274 2.795404 2.436328 3.750086 2.378374 1.390420 0.000000 5.768011 3.258812 6.853076 1.526063 2.507316 3.320559 4.530413 0.000000 3.601020 2.417642 2.799662 4.221041 2.728681 2.405128 1.390513 5.004122 0.000000 4.732810 1.351944 4.184829 3.653369 2.297536 2.728669 2.378377 4.435638 1.385532 0.000000 1.243778 4.249317 1.392060 4.950728 3.718499 2.465325 1.453912 5.644208 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0.07797 0.79541 0.18868 0.64793 0.29270 0.00722 0.00470 0.09650 -0.14858 0.34451 0.38746 -0.05254 0.52484 0.05068 0.27816 0.13092 -0.27851 -0.01681 0.04536 -0.03933 0.01825 -0.01945 -0.00959 0.01355 0.01192 -0.02987 0.01263 -0.01505 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|20 H 1S|2S|21 H 1S|2S 1.13247 0.85923 0.97084 0.85268 1.32169 1.04943 1.02379 0.46126 0.21142 0.37241 1.15976 0.83027 0.89305 0.74053 1.12456 0.98164 0.82490 0.21112 -0.03714 0.26504 1.15912 0.83129 0.82452 0.73146 0.97627 0.98918 1.18020 0.22488 0.18971 0.54054 1.17420 0.81419 0.72616 0.64890 0.89123 0.92368 0.89107 0.13216 0.16411 0.12152 1.17440 0.81394 0.77376 0.32503 0.95088 0.88009 0.74594 -0.00354 -0.04695 0.21352 1.17430 0.81389 0.75258 0.55465 0.92360 0.96759 0.75991 0.03316 0.24031 0.20413 1.17431 0.81387 0.76583 0.35904 0.93040 0.93519 0.77670 -0.07812 -0.20825 0.20614 1.17422 0.81436 0.72890 0.66864 0.91653 0.92610 0.87821 0.20797 0.22697 0.14378 1.17429 0.81399 0.74975 0.52809 0.94199 0.93343 0.78299 0.10870 -0.00291 0.24528 1.17438 0.81407 0.76925 0.48505 0.89575 0.95807 0.75400 0.16538 0.17668 0.21459 1.17449 0.81395 0.79468 0.19776 0.90014 0.86911 0.74544 0.12286 0.06370 0.15911 0.51379 0.25042 0.51754 0.26861 0.51148 0.19734 0.51498 0.26404 0.51526 0.25996 0.51319 0.25005 0.52329 0.27636 0.52233 0.23083 0.49842 0.18981 0.49045 0.17244 -1.7518 2.4876 -0.6217 3.1054 -55.8607 -66.4641 -66.7946 -15.3189 2.6945 -1.3513 7.1791 -3.4243 -3.7548 -15.3189 2.6945 -1.3513 -70.7456 28.1885 5.2337 0.4563 15.0638 -6.2230 -1.6303 -0.8473 -1.9973 -0.9434 -1559.6939 -612.7412 -137.4518 -54.8206 47.0920 -14.9940 -8.6783 3.8510 -0.6563 -448.6850 -344.9214 -131.7666 -7.7711 8.8178 16.3906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:8,4,9,10,6,7,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:21O1N2NCC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s4;s5;s6;s4;s7;s2s9;s1s3s7;s4;s4;s6;s8;s8;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102082 0.000000 2.317437 5.172648 0.000000 5.257550 2.455490 6.267483 0.000000 4.267812 1.375119 4.907521 1.516302 0.000000 2.856975 2.437855 3.726683 2.566764 1.416214 0.000000 2.431317 2.847195 2.467958 3.857742 2.452114 1.414963 0.000000 6.152738 3.147412 6.997147 1.551626 2.539260 3.531182 4.716510 0.000000 3.717822 2.447536 2.953271 4.307071 2.791948 2.429506 1.417451 5.065574 0.000000 4.853461 1.362345 4.356155 3.711011 2.346089 2.758179 2.432261 4.373092 1.413234 0.000000 1.268410 4.357944 1.385350 5.071069 3.816910 2.505482 1.512576 5.908572 2.589775 3.855829 0.000000 6.038062 2.632137 6.980684 1.105453 2.140218 3.345226 4.522102 2.176787 4.761499 3.948199 5.810488 0.000000 4.956049 3.362513 6.349082 1.105290 2.158944 2.672552 4.077368 2.191073 4.826236 4.491029 5.041858 1.787252 0.000000 2.510440 3.429244 4.019720 2.812870 2.193868 1.094274 2.164702 3.746962 3.418721 3.852336 2.669631 3.685583 2.477869 0.000000 5.757642 3.591397 6.616380 2.206262 2.829022 3.433276 4.554211 1.105316 5.065300 4.619055 5.568850 3.104671 2.548147 3.499441 0.000000 7.004698 4.114662 8.020483 2.198959 3.496140 4.471636 5.735038 1.104824 6.130672 5.399252 6.878319 2.508755 2.540126 4.533923 1.789813 0.000000 6.675262 2.873287 7.180679 2.191376 2.776295 3.941707 4.912232 1.104006 4.954857 4.044489 6.231687 2.526698 3.104171 4.407991 1.790622 1.792200 0.000000 4.107265 3.415724 2.715147 5.399258 3.885242 3.443681 2.208385 6.121432 1.095597 2.167996 2.874529 5.815737 5.911396 4.353012 6.085284 7.196504 5.942717 0.000000 5.838412 2.087402 5.053064 4.542888 3.319327 3.853867 3.434591 5.076340 2.184464 1.096317 4.765280 4.612150 5.418017 4.947835 5.404015 6.058682 4.548364 2.501471 0.000000 3.242050 5.017952 1.017439 6.460042 5.016004 4.038434 2.667981 7.097129 2.649894 4.010002 2.118748 7.122780 6.707539 4.549687 6.757010 8.166779 7.123528 2.118884 4.531997 0.000000 2.531548 6.163995 1.019446 7.112202 5.813634 4.551477 3.395479 7.843013 3.967019 5.372478 2.067433 7.854799 7.090240 4.667575 7.397432 8.837477 8.090514 3.669217 6.058563 1.755610 0.000000 2.1124360 0.6614819 0.5335938 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3536 LenP2D= 12515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.53D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -494.705425232815 -494.648444784605 0.056980448210 -494.835570815569 -0.187126030964 -494.843405522210 -0.007834706641 -494.936041656116 -0.092636133906 -494.941794909422 -0.005753253306 -494.942068854373 -0.000273944951 -494.942168318753 -0.000099464380 -494.942178585131 -0.000010266378 -494.942179294499 -0.000000709369 -494.942193958826 -0.000014664327 -494.942194074365 -0.000000115539 -494.942194056160 0.000000018205 -494.942194137582 -0.000000081422 -494.942194139741 -0.000000002158 -494.942194140071 -0.000000000331 -494.942194140088 -0.000000000017 -494.942194140093 -0.000000000005 -494.942194140 18 4.932764985726e+02 -2.310685453563e+03 7.440421212532e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 4160749568 MDV= 4124421587 LenX= 4124421587 LenY= 4124404246 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.89218679e-01 9.78706086e-01 -2.44607320e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005764984 -0.037053340 0.003603203 0.005124055 0.009682904 -0.001048131 -0.005087521 0.000906981 -0.001138170 0.009716764 -0.000594496 0.008923524 0.022638506 -0.008182263 0.007376730 -0.007181893 -0.007459591 -0.000808225 -0.006446805 0.006277088 -0.002850453 0.002719403 -0.002534871 -0.005165970 0.003037832 0.013370354 -0.001321600 0.011825715 0.016354719 -0.001734510 -0.027626002 0.010797642 -0.002324909 0.002750529 0.004709327 0.001538223 -0.002504062 -0.005858150 0.002313178 -0.003912380 -0.004435527 0.000523285 -0.003724730 -0.004378108 -0.003849035 0.005851738 -0.003682895 0.000029915 0.001232352 0.004960762 -0.003141927 -0.007076309 0.002655406 -0.000816948 0.000107995 0.008066357 -0.000881722 0.004918158 0.003948158 -0.000125033 -0.000598360 -0.007550458 0.000898577 0.037053340 0.008513172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -494.953104282104 -494.953128826805 -0.000024544702 -494.953128773320 0.000000053486 -494.953128892929 -0.000000119609 -494.953128909403 -0.000000016474 -494.953128910917 -0.000000001513 -494.953128911006 -0.000000000089 -494.953128911051 -0.000000000045 -494.953128911045 0.000000000006 -494.953128911 9 4.925457561833e+02 -2.288936982817e+03 7.336552030676e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 4160749568 MDV= 4124421587 LenX= 4124421587 LenY= 4124404246 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.743290 -14.034411 -14.004373 -10.018834 -9.951018 -9.946511 -9.943902 -9.931461 -9.919861 -9.899464 -9.884259 -0.955894 -0.872978 -0.839699 -0.749383 -0.725672 -0.670283 -0.613374 -0.587007 -0.558388 -0.532001 -0.507255 -0.469793 -0.444729 -0.424326 -0.403972 -0.396346 -0.383788 -0.373698 -0.365648 -0.355247 -0.339963 -0.323147 -0.304310 -0.299072 -0.263519 -0.243883 -0.237888 -0.216173 -0.208523 -0.093933 -0.056497 -0.004206 0.040051 0.082800 0.089802 0.103147 0.106501 0.113038 0.137283 0.144460 0.156674 0.169119 0.173472 0.181436 0.184930 0.193901 0.202079 0.207993 0.228249 0.244944 0.251070 0.262212 0.269983 0.271308 0.291459 0.298173 0.310798 0.324814 0.344816 0.349446 0.357020 0.373047 0.382682 0.384341 0.392153 0.400320 0.410753 0.422217 0.431403 0.445696 0.466142 0.489404 0.501960 0.519079 0.537559 0.553958 0.570249 0.609744 0.625919 0.644992 0.671108 0.688354 0.724246 0.763427 0.770716 0.804317 0.841538 0.859002 0.901526 0.917813 0.953014 0.958669 0.973371 1.024304 1.027080 1.052231 1.072654 1.096449 1.100728 1.126731 1.140716 1.165076 1.257788 1.301192 1.361921 1.386660 1.478184 1.678477 22.305474 22.486861 22.501164 22.562722 22.606214 22.661501 22.669364 22.738446 31.438030 31.531110 41.547956 29.117699 22.045869 22.045892 15.957766 15.955737 15.955240 15.954393 15.954083 15.952921 15.956997 15.957802 2.479329 1.818636 2.136136 1.726969 1.555097 1.517221 1.679565 1.519249 1.538450 1.560114 1.347561 1.360946 1.389001 1.392569 1.453600 1.126355 1.203356 1.282033 1.542224 1.648926 1.569562 1.247053 1.309992 1.095006 1.414393 1.575360 1.669777 2.318143 1.941855 1.766419 1.465711 2.091605 1.392168 1.755871 1.269847 1.213094 1.195241 1.048293 1.497021 1.234770 1.348078 0.978282 1.268294 1.299950 1.382366 1.761908 1.481556 1.181575 1.111886 1.147672 1.249408 1.408480 1.532317 1.459560 1.405452 1.374685 1.602915 2.141533 1.676052 1.532798 1.995197 1.479491 1.790144 1.830492 1.948999 1.914242 2.055586 2.660061 1.903822 2.532002 2.870707 1.965084 2.114897 2.030885 1.932416 2.621603 2.999830 2.912764 2.211205 2.110527 2.157876 2.164841 2.219734 2.410256 2.659967 2.852289 2.694614 2.693401 3.015652 3.058793 2.957456 3.055337 2.855636 2.924274 2.696206 2.802688 2.695799 2.624983 2.606036 2.678533 2.620824 2.612342 2.744037 3.365843 2.885203 2.950001 3.770908 5.130845 57.412536 57.409760 57.408720 57.399751 57.398132 57.379494 57.396711 57.386989 80.074386 80.069326 105.844808 4.925457561833D+02 PT2390S 2017-06-10T00:52:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C H H H H H H H H H H -0.255217 0.006277 -0.647175 -0.487205 0.172927 -0.424142 0.324893 -0.685697 -0.275607 -0.407232 0.158771 0.235789 0.213854 0.291184 0.220975 0.224773 0.236765 0.200350 0.246843 0.311770 0.337104 0.00000 -9.94651 -9.94390 -9.93146 -9.91986 -9.89946 -9.88426 -0.95589 -0.87298 -0.83970 -0.74938 -0.72567 -0.67028 -0.61337 -0.58701 -0.55839 -0.53200 -0.50726 -0.46979 -0.44473 -0.42433 -0.40397 -0.39635 -0.38379 -0.37370 -0.36565 -0.35525 -0.33996 -0.32315 -0.30431 -0.29907 -0.26352 -0.24388 -0.23789 -0.21617 -0.20852 -0.09393 -0.05650 -0.00421 0.04005 0.08280 0.08980 0.10315 0.10650 0.11304 0.13728 0.14446 0.15667 0.16912 0.17347 0.18144 0.18493 0.19390 0.20208 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|20 H 1S|2S|21 H 1S|2S 1.13253 0.85919 0.97364 0.86212 1.30498 1.02597 1.04261 0.46093 0.24170 0.36209 1.15979 0.83028 0.89059 0.75792 1.13151 0.96273 0.82145 0.23577 -0.04049 0.27016 1.15913 0.83129 0.82563 0.73008 0.98209 1.02818 1.13077 0.22395 0.26722 0.45057 1.17426 0.81421 0.72541 0.66137 0.87759 0.91393 0.88596 0.12102 0.16882 0.12750 1.17448 0.81398 0.77262 0.36454 0.93578 0.86188 0.73920 -0.00384 -0.06115 0.21187 1.17437 0.81392 0.75199 0.58620 0.91151 0.95509 0.75188 0.03280 0.24329 0.21524 1.17440 0.81397 0.76133 0.41516 0.90825 0.91723 0.76696 -0.07771 -0.20047 0.21169 1.17427 0.81439 0.72703 0.68104 0.90362 0.93007 0.86464 0.20359 0.23372 0.14436 1.17436 0.81404 0.74854 0.55650 0.93065 0.91745 0.77409 0.11340 0.01592 0.25128 1.17443 0.81413 0.76933 0.49572 0.88595 0.94284 0.75289 0.15671 0.16395 0.21799 1.17456 0.81402 0.79231 0.23709 0.88382 0.84162 0.75365 0.12953 0.07553 0.14014 0.50973 0.26224 0.51398 0.27389 0.50817 0.20990 0.51056 0.27424 0.51128 0.26823 0.50881 0.25092 0.51541 0.27380 0.51631 0.24322 0.49346 0.18667 0.48701 0.17210 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C H H H H H H H H H H -0.265748 -0.019708 -0.628899 -0.470068 0.190633 -0.436290 0.309190 -0.676725 -0.296220 -0.373943 0.157719 0.228030 0.212134 0.281928 0.215201 0.220489 0.240270 0.210784 0.240468 0.319864 0.340890 0.00000 -6.87854454e-01 9.02158718e-01 -7.02054556e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7484 2.2931 -1.7844 3.3910 -56.3102 -65.7461 -67.3991 -14.0850 6.6921 -0.1327 6.8416 -2.5943 -4.2473 -14.0850 6.6921 -0.1327 -67.4517 25.3105 -5.6343 3.5632 12.4743 -20.3318 -0.9204 1.8918 -9.5248 -3.2164 -1665.0009 -587.7191 -164.7087 -48.9715 117.4622 -6.7330 18.6406 41.2685 24.6747 -468.1165 -363.8822 -135.8046 6.5258 30.3143 6.1367 0 -494.9531289 8.335E-9 1.334E-5 5.0865681,-1.9287958,-3.1577722,-10.4718769,4.9754227,-0.0986268 C01 [X(C8H10N2O1)] -0.6878545 0.9021587 -0.7020546 @ 0.000000763 0.000013656 0.000003109 -0.000028460 -0.000008195 -0.000019063 -0.000029691 -0.000034666 -0.000016860 0.000013954 -0.000004471 -0.000004213 0.000002732 -0.000025422 -0.000001472 -0.000003329 0.000000312 -0.000008803 -0.000012693 -0.000027902 0.000003461 -0.000006218 0.000004253 0.000010914 0.000015480 0.000025167 -0.000004738 -0.000012566 0.000017409 0.000019287 0.000024925 0.000009202 0.000014231 0.000006092 0.000006949 0.000006633 0.000010881 0.000014424 0.000000719 0.000020514 0.000013713 0.000010041 0.000003622 -0.000001620 -0.000003986 -0.000004730 0.000005050 0.000001605 0.000000104 -0.000002371 0.000000910 0.000007442 -0.000007009 -0.000009509 -0.000013468 0.000003656 -0.000015572 -0.000014520 -0.000007794 0.000008989 0.000019165 0.000005659 0.000004316 140.09839999999997 AuxInfo=1/0/N:8,4,9,10,6,7,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:21O1N2NCC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s4;s5;s6;s4;s7;s2s9;s1s3s7;s4;s4;s6;s8;s8;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000076905 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:8,4,9,10,6,7,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:21O1N2NCC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s4;s5;s6;s4;s7;s2s9;s1s3s7;s4;s4;s6;s8;s8;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6183.inp" -scrdir="/scratch/" chk=000076905-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000076905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 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 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| 0.000104 0.000030 0.056497 0.024785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.612646e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 567.7829175011 130 304 130 40 40 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:8,4,9,10,6,7,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:21O1N2NCC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s4;s5;s6;s4;s7;s2s9;s1s3s7;s4;s4;s6;s8;s8;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102082 0.000000 2.317437 5.172648 0.000000 5.257549 2.455490 6.267483 0.000000 4.267811 1.375119 4.907520 1.516302 0.000000 2.856975 2.437855 3.726683 2.566764 1.416214 0.000000 2.431317 2.847195 2.467957 3.857743 2.452114 1.414963 0.000000 6.152737 3.147412 6.997147 1.551626 2.539261 3.531182 4.716511 0.000000 3.717822 2.447536 2.953271 4.307071 2.791948 2.429505 1.417451 5.065574 0.000000 4.853460 1.362345 4.356154 3.711010 2.346089 2.758179 2.432261 4.373092 1.413233 0.000000 1.268410 4.357944 1.385350 5.071069 3.816909 2.505482 1.512575 5.908572 2.589775 3.855828 0.000000 6.038063 2.632137 6.980684 1.105454 2.140219 3.345227 4.522103 2.176787 4.761499 3.948199 5.810489 0.000000 4.956048 3.362512 6.349082 1.105289 2.158944 2.672552 4.077368 2.191072 4.826236 4.491028 5.041858 1.787252 0.000000 2.510439 3.429245 4.019720 2.812870 2.193869 1.094275 2.164702 3.746963 3.418721 3.852336 2.669631 3.685584 2.477870 0.000000 5.757642 3.591398 6.616380 2.206262 2.829023 3.433276 4.554212 1.105316 5.065301 4.619055 5.568850 3.104671 2.548147 3.499441 0.000000 7.004698 4.114662 8.020483 2.198960 3.496140 4.471636 5.735039 1.104824 6.130672 5.399252 6.878319 2.508755 2.540126 4.533924 1.789813 0.000000 6.675262 2.873287 7.180679 2.191376 2.776295 3.941707 4.912232 1.104006 4.954857 4.044489 6.231687 2.526697 3.104171 4.407992 1.790623 1.792200 0.000000 4.107264 3.415724 2.715146 5.399258 3.885242 3.443680 2.208385 6.121432 1.095597 2.167997 2.874528 5.815738 5.911395 4.353012 6.085284 7.196504 5.942717 0.000000 5.838411 2.087402 5.053063 4.542888 3.319326 3.853866 3.434591 5.076340 2.184464 1.096316 4.765280 4.612150 5.418016 4.947835 5.404015 6.058681 4.548363 2.501471 0.000000 3.242050 5.017952 1.017439 6.460042 5.016003 4.038434 2.667981 7.097129 2.649894 4.010001 2.118747 7.122780 6.707539 4.549687 6.757010 8.166779 7.123528 2.118884 4.531996 0.000000 2.531548 6.163995 1.019446 7.112201 5.813633 4.551476 3.395479 7.843012 3.967019 5.372478 2.067432 7.854799 7.090240 4.667574 7.397432 8.837477 8.090514 3.669216 6.058562 1.755610 0.000000 C8H10N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:8,4,9,10,6,7,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:21O1N2NCC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s4;s5;s6;s4;s7;s2s9;s1s3s7;s4;s4;s6;s8;s8;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1124362 0.6614820 0.5335938 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= 3741 NPrTT= 19176 LenC2= 3536 LenP2D= 12515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.53D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -494.723021554836 -494.632499067533 0.090522487304 -494.843438994133 -0.210939926601 -494.873706878474 -0.030267884341 -494.946820419553 -0.073113541078 -494.952566553611 -0.005746134058 -494.952904166626 -0.000337613015 -494.953041886476 -0.000137719850 -494.953050319813 -0.000008433337 -494.953102555165 -0.000052235352 -494.953101957168 0.000000597997 -494.953102783526 -0.000000826358 -494.953102792333 -0.000000008807 -494.953102834935 -0.000000042602 -494.953102836553 -0.000000001618 -494.953102836669 -0.000000000117 -494.953102836679 -0.000000000010 -494.953102836675 0.000000000004 -494.953102837 18 4.925459247693e+02 -2.288937402625e+03 7.336554575177e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452178. IVT= 71328 IEndB= 71328 NGot= 4160749568 MDV= 4124421371 LenX= 4124421371 LenY= 4124404030 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749224 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 2.36D+02 9.78D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 9.23D+01 2.51D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 3.81D-01 9.40D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 1.84D-04 1.63D-03. 39 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 1.74D-08 1.44D-05. 4 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 2.31D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 7.92D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 297 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.906 3.838 109.710 5.820 5.231 56.892 233.060 3.274 241.005 17.639 21.168 88.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT450.700S 2017-06-10T00:53:58.000+02:00 -18.74329 -14.03441 -14.00435 -10.01883 -9.95100 -9.94650 -9.94390 -9.93145 -9.91986 -9.89946 -9.88426 -0.95589 -0.87297 -0.83970 -0.74938 -0.72567 -0.67028 -0.61337 -0.58700 -0.55839 -0.53200 -0.50725 -0.46979 -0.44473 -0.42432 -0.40397 -0.39634 -0.38379 -0.37370 -0.36565 -0.35524 -0.33996 -0.32314 -0.30431 -0.29907 -0.26352 -0.24388 -0.23789 -0.21617 -0.20851 -0.09393 -0.05649 -0.00420 0.04005 0.08280 0.08981 0.10315 0.10650 0.11304 0.13730 0.14446 0.15669 0.16912 0.17347 0.18144 0.18494 0.19390 0.20208 0.20800 0.22825 0.24492 0.25108 0.26223 0.26999 0.27133 0.29146 0.29821 0.31079 0.32482 0.34484 0.34944 0.35701 0.37306 0.38276 0.38433 0.39218 0.40030 0.41075 0.42222 0.43145 0.44571 0.46615 0.48943 0.50195 0.51909 0.53760 0.55396 0.57025 0.60975 0.62593 0.64497 0.67116 0.68831 0.72427 0.76344 0.77072 0.80433 0.84156 0.85901 0.90153 0.91781 0.95300 0.95868 0.97337 1.02431 1.02709 1.05223 1.07268 1.09644 1.10074 1.12673 1.14071 1.16509 1.25777 1.30120 1.36192 1.38666 1.47820 1.67847 22.30548 22.48687 22.50117 22.56272 22.60621 22.66150 22.66937 22.73845 31.43803 31.53113 41.54795 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C H H H H H H H H H H -0.265748 -0.019802 -0.628879 -0.470090 0.190901 -0.436453 0.309228 -0.676787 -0.296370 -0.373916 0.157698 0.228027 0.212134 0.281984 0.215218 0.220504 0.240274 0.210836 0.240486 0.319872 0.340883 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.265748 -0.019802 0.031876 -0.029930 0.190901 -0.154469 0.309228 -0.000791 -0.085535 -0.133430 0.157698 0.00000 6.95475845e-01 9.53629680e-01 6.21838557e-01 1.35906124e+02 3.83839491e+00 1.09710156e+02 5.81977826e+00 5.23100155e+00 5.68916997e+01 -9.6676 -0.0006 -0.0001 0.0004 5.9247 9.6198 30.0337 39.3622 121.9814 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 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