Gaussian 09 GINC-KIMIK2062 CBGUSER 000070769 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1097 0 1 AuxInfo=1/0/N:10,7,8,9,4,5,11,6,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s5;s6;s7s8;s2s9;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16428.inp" -scrdir="/scratch/" chk=000070769.chk nprocshared=4 mem=3GB #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 000070769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 2 3 6 11 4 5 7 12 8 13 9 14 10 15 10 16 11 17 18 19 1.3491 1.3828 1.3702 1.3357 1.3948 1.3948 1.3949 1.0845 1.3949 1.0869 1.3736 1.0801 1.3948 1.0863 1.3949 1.0862 1.4078 1.0798 1.0861 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 3 3 7 3 3 8 1 1 9 4 4 10 5 5 10 6 6 11 7 7 8 2 2 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 6 6 11 4 5 5 7 12 12 8 13 13 9 14 14 10 15 15 10 16 16 11 17 17 8 18 18 9 19 19 120.8608 113.1111 126.0281 103.4937 119.9986 120.0027 119.9987 120.0055 123.5515 116.4431 120.0 122.4056 117.5944 106.2044 124.6205 129.1751 119.9959 120.0623 119.9418 119.9993 120.0328 119.9679 104.4761 127.0617 128.4622 120.0007 120.0043 119.9949 112.7147 118.8592 128.4261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3 6 2 2 6 6 2 2 3 3 1 1 1 1 5 5 1 1 4 4 3 3 12 12 3 3 13 13 1 1 14 14 4 4 15 15 5 5 16 16 6 6 17 17 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 2 3 3 3 3 6 6 6 6 11 11 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 4 5 4 5 9 14 9 14 9 19 7 12 7 12 8 13 8 13 10 15 10 15 10 16 10 16 11 17 11 17 8 18 8 18 7 18 7 18 2 19 2 19 179.9117 0.0096 -179.8879 0.0695 0.0009 179.9582 -0.0175 179.9871 -179.9136 0.0909 0.0021 179.9942 179.9669 -0.0426 0.0095 180.0 -179.9574 0.0379 0.0 179.9952 -0.019 179.9999 179.9899 0.0088 0.0 179.9973 -179.9955 0.0019 0.017 -179.9913 -179.9878 0.0038 0.019 -179.9879 -179.9999 -0.0067 -0.0095 179.9973 179.9932 0.0 -0.0124 179.9965 179.9962 0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3258 LenP2D= 11866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.97D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01919 0.02008 0.02084 0.02084 0.02125 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02214 0.02271 0.02313 0.13422 0.15900 0.16000 0.16000 0.16000 0.16015 0.16034 0.16129 0.20446 0.21973 0.22021 0.23072 0.24589 0.30153 0.32306 0.34860 0.35225 0.35254 0.35325 0.35366 0.35895 0.36044 0.36312 0.36542 0.42260 0.42294 0.43547 0.46303 0.46492 0.46983 0.47817 0.48112 0.51919 0.53822 0.58781 RFO step: Lambda=-1.13696109D-06. 1 2 0.00087669 0.00000033 0.00000024 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.64650 2.70858 2.62804 2.57283 2.67732 2.67659 2.66646 2.06779 2.66376 2.06414 2.64406 2.05258 2.67082 2.07021 2.67304 2.07022 2.70512 2.05467 2.06918 2.05698 2.08475 1.94690 2.25153 1.82003 2.10606 2.07872 2.09840 2.08778 2.11273 2.08267 2.08565 2.07159 2.12595 1.86863 2.14141 2.27314 2.10462 2.08191 2.09665 2.10760 2.08061 2.09498 1.83428 2.21518 2.23373 2.08232 2.09929 2.10157 1.95494 2.07954 2.24871 3.14157 -0.00001 -3.14113 0.00046 0.00045 -3.14116 -0.00012 -3.14149 3.14149 0.00012 0.00013 -3.14157 -3.14156 0.00009 0.00004 -3.14149 3.14158 -0.00003 -0.00003 3.14155 -0.00002 -3.14159 3.14151 -0.00005 -0.00001 -3.14159 -3.14159 0.00002 0.00019 -3.14150 3.14154 -0.00015 -0.00001 -3.14159 3.14156 -0.00002 0.00002 -3.14158 -3.14158 0.00000 -0.00021 3.14151 3.14148 0.00001 0.00053 -0.00011 -0.00023 -0.00010 -0.00001 0.00021 0.00013 0.00009 0.00010 -0.00002 0.00015 0.00007 0.00010 -0.00001 0.00010 0.00000 0.00012 0.00001 0.00005 0.00002 0.00011 0.00001 -0.00012 -0.00010 -0.00021 0.00027 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00004 -0.00009 0.00004 0.00004 -0.00008 0.00000 0.00002 -0.00002 -0.00004 0.00006 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00008 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00006 0.00002 -0.00006 -0.00003 -0.00007 0.00000 -0.00007 -0.00001 0.00000 -0.00001 -0.00005 0.00000 -0.00004 -0.00001 -0.00009 -0.00001 -0.00002 0.00001 0.00018 -0.00016 -0.00002 0.00014 -0.00014 0.00008 0.00006 -0.00003 -0.00006 0.00009 -0.00005 -0.00004 0.00009 0.00009 -0.00015 0.00006 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00010 0.00008 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00141 -0.00019 -0.00064 -0.00019 0.00004 0.00043 0.00029 0.00014 0.00020 -0.00007 0.00020 0.00017 0.00015 -0.00003 0.00016 0.00000 0.00010 -0.00001 0.00013 0.00004 0.00002 0.00004 -0.00006 -0.00055 -0.00061 0.00079 -0.00018 0.00013 0.00007 -0.00021 0.00015 0.00008 -0.00023 0.00024 0.00015 -0.00039 -0.00007 0.00027 -0.00019 -0.00014 0.00046 -0.00032 -0.00022 0.00013 0.00009 0.00012 0.00004 -0.00016 0.00048 -0.00031 -0.00017 0.00008 0.00002 -0.00004 -0.00004 0.00003 0.00004 0.00027 -0.00001 0.00020 -0.00008 -0.00030 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00043 -0.00019 -0.00012 0.00012 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00047 0.00015 0.00022 -0.00009 0.00144 -0.00017 -0.00070 -0.00017 -0.00002 0.00040 0.00022 0.00014 0.00013 -0.00009 0.00020 0.00016 0.00010 -0.00004 0.00013 -0.00001 0.00001 -0.00002 0.00010 0.00005 0.00020 -0.00011 -0.00008 -0.00040 -0.00074 0.00087 -0.00012 0.00010 0.00001 -0.00012 0.00010 0.00005 -0.00015 0.00033 0.00000 -0.00033 -0.00008 0.00025 -0.00017 -0.00013 0.00043 -0.00029 -0.00019 0.00014 0.00005 0.00013 0.00003 -0.00016 0.00038 -0.00023 -0.00015 0.00009 0.00002 -0.00005 -0.00004 0.00004 0.00004 0.00028 0.00000 0.00020 -0.00008 -0.00031 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00045 -0.00019 -0.00013 0.00012 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00049 0.00016 0.00023 -0.00010 2.64795 2.70840 2.62734 2.57266 2.67729 2.67699 2.66668 2.06793 2.66389 2.06406 2.64427 2.05273 2.67092 2.07018 2.67317 2.07021 2.70514 2.05465 2.06928 2.05702 2.08495 1.94679 2.25145 1.81963 2.10532 2.07959 2.09828 2.08788 2.11275 2.08256 2.08575 2.07163 2.12580 1.86896 2.14141 2.27281 2.10454 2.08216 2.09649 2.10747 2.08104 2.09468 1.83409 2.21532 2.23378 2.08245 2.09932 2.10141 1.95531 2.07931 2.24856 -3.14153 0.00001 -3.14117 0.00041 0.00048 -3.14112 0.00016 -3.14150 -3.14149 0.00004 -0.00018 -3.14159 -3.14156 0.00008 0.00003 -3.14151 3.14157 -0.00003 -0.00002 3.14156 -0.00002 -3.14159 3.14153 -0.00004 0.00000 -3.14159 -3.14158 0.00001 -0.00025 3.14150 3.14141 -0.00003 -0.00001 -3.14159 3.14157 -0.00002 0.00002 -3.14159 -3.14158 0.00000 0.00028 -3.14152 -3.14147 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000527 0.000086 0.002832 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.582526e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 2 3 6 11 4 5 7 12 8 13 9 14 10 15 10 16 11 17 18 19 1.4005 1.4333 1.3907 1.3615 1.4168 1.4164 1.411 1.0942 1.4096 1.0923 1.3992 1.0862 1.4133 1.0955 1.4145 1.0955 1.4315 1.0873 1.095 1.0885 -DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 3 1 1 1 4 3 3 7 3 3 8 1 1 9 4 4 10 5 5 10 6 6 11 7 7 8 2 2 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 6 6 11 4 5 5 7 12 12 8 13 13 9 14 14 10 15 15 10 16 16 11 17 17 8 18 18 9 19 19 119.4475 111.5493 129.0031 104.2802 120.6685 119.102 120.2295 119.6208 121.0508 119.3284 119.499 118.6931 121.8078 107.0645 122.694 130.2415 120.5858 119.2848 120.1294 120.7566 119.2101 120.0333 105.0964 126.9202 127.9834 119.3082 120.2806 120.4111 112.0096 119.1487 128.8417 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3 6 2 2 6 6 2 2 3 3 1 1 1 1 5 5 1 1 4 4 3 3 12 12 3 3 13 13 1 1 14 14 4 4 15 15 5 5 16 16 6 6 17 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 2 3 3 3 3 6 6 6 6 11 11 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 4 5 4 5 9 14 9 14 9 19 7 12 7 12 8 13 8 13 10 15 10 15 10 16 10 16 11 17 11 17 8 18 8 18 7 18 7 18 2 19 2 -180.0014 -0.0004 -179.9732 0.0261 0.0256 -179.9751 -0.007 -179.9943 -180.0059 0.0069 0.0076 -179.9988 -179.9983 0.005 0.0024 -179.9944 179.9992 -0.0016 -0.0015 179.9977 -0.0014 -179.9998 179.9954 -0.003 -0.0004 -179.9996 -179.9996 0.0012 0.011 180.0055 179.9969 -0.0086 -0.0005 -179.9997 179.9979 -0.0012 0.0014 -179.9995 -179.9994 -0.0002 -0.012 -180.0047 -180.0064 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:10,7,8,9,4,5,11,6,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s5;s6;s7s8;s2s9;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.349138 0.000000 1.382821 2.376198 0.000000 2.405483 3.644667 1.394802 0.000000 2.405516 2.772762 1.394784 2.415836 0.000000 1.370159 2.269067 2.453236 2.887822 3.700503 0.000000 3.679125 4.792107 2.416037 1.394920 2.789741 4.282184 0.000000 3.679100 4.167532 2.415955 2.789617 1.394921 4.867358 2.415936 0.000000 2.194172 2.284365 3.539642 4.216372 4.569635 1.373556 5.601825 5.872308 0.000000 4.172562 5.000619 2.789742 2.415905 2.416037 5.100240 1.394784 1.394889 6.303407 0.000000 2.108376 1.335704 3.434685 4.499906 4.071898 2.198956 5.786729 5.460488 1.407828 6.186237 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3.454411 3.773109 4.345150 0.000000 2.178454 3.335065 2.886396 2.834575 4.274993 1.086176 4.202659 5.274145 2.258547 5.256917 3.317906 2.172822 4.750530 0.000000 4.641889 5.864929 3.433794 2.168735 3.922782 5.106009 1.095510 3.436427 6.488533 2.179918 6.818807 2.482872 5.014751 4.654244 0.000000 4.620984 4.849903 3.430751 3.919287 2.166644 5.930008 3.435600 1.095514 6.818723 2.179948 6.209499 5.013438 2.520101 6.305501 4.346008 0.000000 3.299700 3.362719 4.673289 5.260604 5.733201 2.228810 6.670874 7.045225 1.087286 7.457572 2.268727 4.858725 5.686541 2.754287 7.295122 7.898576 0.000000 5.358662 6.158796 3.925433 3.444944 3.446886 6.335576 2.181086 2.183539 7.556109 1.094964 7.405671 4.339631 4.362950 6.277008 2.515355 2.517097 8.542808 0.000000 3.214169 2.117114 4.506199 5.690374 4.901940 3.313255 6.935641 6.307153 2.277829 7.207607 1.088505 5.830153 4.334346 4.365898 7.852919 6.846133 2.783336 8.275830 0.000000 3.4519819 0.7066149 0.5865492 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3244 LenP2D= 11767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 8.68D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -456.438368549302 -456.458833313447 -0.020464764144 -456.575503480808 -0.116670167361 -456.592312416814 -0.016808936006 -456.610582878236 -0.018270461422 -456.611741337462 -0.001158459225 -456.611822661183 -0.000081323722 -456.611837937124 -0.000015275941 -456.611838831809 -0.000000894685 -456.611766487698 0.000072344110 -456.611766653275 -0.000000165577 -456.611766656850 -0.000000003574 -456.611766698488 -0.000000041638 -456.611766701537 -0.000000003049 -456.611766701592 -0.000000000055 -456.611766701647 -0.000000000055 -456.611766701636 0.000000000011 -456.611766702 17 4.551781773961e+02 -2.160113779832e+03 6.990592213449e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77957300e-01 7.61070426e-01 -3.86674258e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009583725 0.021172796 -0.000008379 -0.000591216 -0.028481810 -0.000000489 -0.015200808 -0.002182135 -0.000022900 -0.007618508 0.015545292 0.000034356 -0.004368594 -0.020135402 0.000020140 -0.001613167 0.019172164 0.000050178 -0.003428110 0.004884223 -0.000023665 -0.002867094 -0.003657233 0.000002067 0.020635248 0.008744630 -0.000033166 -0.016890095 -0.000052606 0.000004564 0.030874776 -0.019359658 -0.000009922 0.006871881 0.003269491 -0.000003809 0.008470384 0.000612664 0.000000201 -0.002915534 0.001854294 0.000010242 -0.002291766 0.005615745 0.000000368 -0.002183664 -0.005648057 -0.000001462 0.004440106 0.001880537 -0.000005433 -0.006622032 0.000153410 -0.000006015 0.004881919 -0.003388346 -0.000006876 0.030874776 0.009526146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -456.622149837856 -456.622166946078 -0.000017108221 -456.622164031477 0.000002914600 -456.622167593232 -0.000003561754 -456.622167684371 -0.000000091139 -456.622167689532 -0.000000005161 -456.622167690458 -0.000000000926 -456.622167690530 -0.000000000072 -456.622167690539 -0.000000000009 -456.622167690539 0.000000000000 -456.622167691 10 4.543730182779e+02 -2.138418903430e+03 6.887555262883e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 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 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 -14.084735 -14.022085 -9.960816 -9.943040 -9.924791 -9.918079 -9.915829 -9.912818 -9.910592 -9.908584 -9.907995 -0.968290 -0.804039 -0.758093 -0.721816 -0.683303 -0.668334 -0.580236 -0.569780 -0.530565 -0.515353 -0.498006 -0.450934 -0.421549 -0.411285 -0.406464 -0.389189 -0.384038 -0.381969 -0.359678 -0.331356 -0.324907 -0.310969 -0.266128 -0.240753 -0.235409 -0.225646 -0.204452 -0.064150 -0.044981 -0.006195 0.018868 0.072557 0.102182 0.103539 0.113140 0.123315 0.127973 0.131710 0.141314 0.150999 0.163448 0.171835 0.188623 0.205216 0.228753 0.241960 0.255710 0.257493 0.270872 0.285717 0.288801 0.311021 0.314586 0.326967 0.330815 0.346022 0.347964 0.363912 0.369525 0.377335 0.382923 0.386838 0.390929 0.393387 0.400601 0.424987 0.434562 0.436004 0.452050 0.469959 0.471603 0.489944 0.542296 0.578419 0.586693 0.594778 0.621214 0.629311 0.630949 0.635137 0.644825 0.658375 0.715820 0.778699 0.831905 0.870582 0.883053 0.906806 0.948814 0.952468 0.978156 1.002664 1.037731 1.048677 1.078913 1.138743 1.151673 1.214995 1.250303 1.296945 1.333210 1.455410 1.475303 1.491242 22.267779 22.363365 22.514904 22.543103 22.552230 22.627181 22.671966 22.680324 22.764814 31.465927 31.496344 22.044801 22.048140 15.956500 15.955768 15.955253 15.954908 15.955876 15.955887 15.956129 15.954505 15.955528 1.914244 1.664889 1.763453 1.755209 1.634248 1.756041 1.626345 1.485794 1.601070 1.493646 1.243996 1.164623 1.426516 1.380909 1.249142 1.352648 1.448005 1.244750 1.372113 0.999315 1.426997 1.376495 1.221675 1.952263 1.154259 1.388175 1.396391 1.550633 1.373606 1.818274 1.554734 1.460100 1.809399 1.447705 1.827012 1.362573 1.226009 1.388279 1.298554 1.397351 1.316768 1.297224 1.891834 0.975298 1.222551 1.452100 1.279151 1.297759 1.354704 1.282821 1.327133 1.337768 1.604371 1.595930 1.341961 1.391075 1.842398 1.350059 1.635805 1.509102 2.068709 2.129088 1.521313 1.669653 1.956165 2.360324 1.651399 1.529604 2.235611 2.843557 1.502788 2.475664 2.122383 2.369689 2.071448 2.616722 2.577061 2.029399 3.393323 2.010151 2.066663 2.265096 2.705872 2.437645 2.634650 2.526627 2.934307 2.945185 2.846358 2.803218 2.753426 2.988881 2.800374 2.982732 2.721774 2.571548 2.614063 2.933005 2.718911 2.800745 2.856755 3.616354 3.858656 2.958676 57.409695 57.406764 57.401471 57.408262 57.405822 57.392753 57.395576 57.389826 57.381623 80.093697 80.048108 4.543730182779D+02 PT399.400S Fri Jun 9 02:03:45 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.155618 -0.036888 0.475810 -0.359954 -0.383967 -0.165618 -0.246185 -0.207697 -0.329060 -0.250077 -0.334288 0.228005 0.287470 0.256333 0.232068 0.235299 0.257480 0.235084 0.261802 0.00000 -9.91808 -9.91583 -9.91282 -9.91059 -9.90858 -9.90800 -0.96829 -0.80404 -0.75809 -0.72182 -0.68330 -0.66833 -0.58024 -0.56978 -0.53056 -0.51535 -0.49801 -0.45093 -0.42155 -0.41129 -0.40646 -0.38919 -0.38404 -0.38197 -0.35968 -0.33136 -0.32491 -0.31097 -0.26613 -0.24075 -0.23541 -0.22565 -0.20445 -0.06415 -0.04498 -0.00619 0.01887 0.07256 0.10218 0.10354 0.11314 0.12332 0.12797 0.13171 0.14131 0.15100 0.16345 0.17184 0.18862 0.20522 0.22875 0.24196 0.25571 0.25749 0.27087 0.28572 0.28880 0.31102 0.31459 0.32697 0.33081 0.34602 0.34796 0.36391 0.36952 0.37733 0.38292 0.38684 0.39093 0.39339 0.40060 0.42499 0.43456 0.43600 0.45205 0.46996 0.47160 0.48994 0.54230 0.57842 0.58669 0.59478 0.62121 0.62931 0.63095 0.63514 0.64483 0.65837 0.71582 0.77870 0.83191 0.87058 0.88305 0.90681 0.94881 0.95247 0.97816 1.00266 1.03773 1.04868 1.07891 1.13874 1.15167 1.21499 1.25030 1.29695 1.33321 1.45541 1.47530 1.49124 22.26778 22.36337 22.51490 22.54310 22.55223 22.62718 22.67197 22.68032 22.76481 31.46593 31.49634 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 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 -14.08473 -14.02209 -9.96082 -9.94304 -9.92479 -9.91808 -9.91583 -9.91282 -9.91059 -9.90858 -9.90800 -0.96829 -0.80404 -0.75809 -0.72182 -0.68330 -0.66833 -0.58024 -0.56978 -0.53056 -0.51535 -0.49801 -0.45093 -0.42155 -0.41129 -0.40646 -0.38919 -0.38404 -0.38197 -0.35968 -0.33136 -0.32491 -0.31097 -0.26613 -0.24075 -0.23541 -0.22565 -0.20445 -0.06415 -0.04498 -0.00619 0.01887 0.07256 0.10218 0.10354 0.11314 0.12332 0.12797 0.13171 0.14131 0.15100 0.16345 0.17184 0.18862 0.20522 0.22875 0.24196 0.25571 0.25749 0.27087 0.28572 0.28880 0.31102 0.31459 0.32697 0.33081 0.34602 0.34796 0.36391 0.36952 0.37733 0.38292 0.38684 0.39093 0.39339 0.40060 0.42499 0.43456 0.43600 0.45205 0.46996 0.47160 0.48994 0.54230 0.57842 0.58669 0.59478 0.62121 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0.00039 0.00018 0.00016 -0.00011 -0.00006 0.00140 -0.00673 0.01311 0.01202 0.01538 -0.00407 0.00187 -0.00556 0.00363 0.01002 0.02030 -0.01170 0.03813 0.07997 0.00515 -0.00004 -0.08141 -0.02816 -0.02713 -0.15099 0.00001 0.02963 -0.00613 -0.00001 0.05472 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00001 0.00000 0.04382 -0.00088 0.43300 0.36146 -0.05690 0.14418 -0.37378 -0.09992 -0.27483 -0.46416 -0.14903 -0.43319 -0.23808 -0.03936 -0.30699 0.00272 -1.30663 0.31678 0.00038 0.17620 -0.00137 1.03397 -1.19704 0.00137 0.00248 0.96454 0.27993 0.37827 0.00125 1.23134 -0.04472 -0.00203 1.13674 1.66945 -0.47885 0.27335 0.00078 0.56624 0.14740 -0.00031 0.76043 -2.49094 0.08538 -0.00157 -0.87988 0.42103 -1.34714 0.21676 -0.63985 0.00133 0.48607 -0.12498 0.45902 -0.70083 0.42096 -0.36470 -0.14572 -0.20488 -0.48061 -0.55681 -0.15261 -1.36120 -0.65765 -2.01334 0.34784 3.01190 1.24661 0.17745 0.48887 -0.01598 -1.63978 1.76753 0.12344 -0.02655 -0.09680 -0.02525 -0.00131 0.00644 0.01939 0.01356 -0.00835 0.00266 -0.05399 0.10637 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.15928 0.83090 0.83889 0.73123 0.98972 0.94509 1.11901 0.10588 0.07934 0.40499 1.16005 0.83005 0.90962 0.82672 0.93712 0.97344 0.91561 0.02825 0.17158 0.30572 1.17438 0.81413 0.76965 0.27731 0.79949 0.96103 0.81873 -0.09083 -0.19041 0.20235 1.17434 0.81414 0.74986 0.52746 0.92381 0.91870 0.78784 0.07222 0.12722 0.25718 1.17435 0.81410 0.75267 0.55088 0.92967 0.93198 0.76190 0.06193 0.16520 0.22948 1.17434 0.81432 0.76440 0.43327 0.88102 0.89464 0.83220 0.00566 0.11765 0.24033 1.17442 0.81413 0.75549 0.53102 0.91506 0.93560 0.75287 0.01680 0.08226 0.24365 1.17442 0.81413 0.75597 0.52891 0.91831 0.93610 0.74816 -0.00485 0.08211 0.24683 1.17435 0.81427 0.75182 0.52054 0.92736 0.89638 0.81060 0.12128 0.03085 0.27157 1.17441 0.81418 0.75516 0.53116 0.93936 0.90674 0.76014 0.14799 -0.02742 0.24728 1.17440 0.81429 0.77465 0.47045 0.87537 0.92591 0.79758 0.08548 0.13287 0.24596 0.51699 0.25840 0.50876 0.20106 0.51268 0.23430 0.51570 0.25727 0.51546 0.25464 0.51036 0.23658 0.51549 0.25312 0.51255 0.22916 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.204332 -0.058166 0.464162 -0.352764 -0.372178 -0.157845 -0.221303 -0.200094 -0.319018 -0.248995 -0.296956 0.224608 0.290179 0.253027 0.227032 0.229902 0.253061 0.231391 0.258291 0.00000 -1.67449783e-01 7.49951553e-01 3.23882955e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4256 1.9062 0.0008 1.9531 -52.7520 -57.4545 -69.9696 2.1169 0.0010 -0.0005 7.3067 2.6042 -9.9109 2.1169 0.0010 -0.0005 6.9884 5.6980 0.0596 -4.5328 -2.4280 0.0170 2.1821 -2.3649 0.0210 0.0071 -1715.9041 -430.8753 -76.9019 -10.1668 0.0118 9.3169 -0.0157 0.0175 -0.0137 -359.1083 -392.7892 -102.7905 0.0131 0.0135 -1.9462 0 -456.6221677 2.806E-9 1.598E-4 5.4323344,1.9361507,-7.368485,1.5738729,0.0007376,-0.0004055 C01 [X(C9H8N2)] -0.1674498 0.7499516 0.0003239 @ -0.000201761 0.000701005 -0.000007880 0.000380959 -0.000512653 -0.000009867 0.000284358 0.000014772 -0.000001251 0.000157768 -0.000129197 -0.000000393 -0.000046427 -0.000011124 -0.000000018 -0.000368836 -0.000232693 0.000021969 -0.000058640 0.000146065 -0.000000297 -0.000016332 -0.000201399 0.000000902 0.000228444 0.000107082 -0.000022066 -0.000047518 0.000019907 -0.000000155 -0.000193679 -0.000046312 0.000020303 0.000011799 0.000093697 0.000000784 -0.000066250 -0.000017394 0.000000117 0.000029355 0.000086562 -0.000000340 -0.000014975 -0.000015765 0.000000096 -0.000039611 0.000018114 -0.000000220 0.000002963 0.000007209 -0.000002782 -0.000050228 -0.000013624 -0.000000013 0.000008612 -0.000014251 0.000001112 136.1097 AuxInfo=1/0/N:10,7,8,9,4,5,11,6,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s5;s6;s7s8;s2s9;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000070769 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:10,7,8,9,4,5,11,6,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s5;s6;s7s8;s2s9;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8308.inp" -scrdir="/scratch/" chk=000070769-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 000070769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000701 0.000160 0.002834 0.001210 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.305345e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 538.6681710014 126 296 126 38 38 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:10,7,8,9,4,5,11,6,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s5;s6;s7s8;s2s9;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.400469 0.000000 1.433318 2.447328 0.000000 2.476537 3.746418 1.416775 0.000000 2.456693 2.810768 1.416390 2.456425 0.000000 1.390698 2.307833 2.549013 3.034359 3.789363 0.000000 3.760936 4.891504 2.444262 1.411032 2.827291 4.443435 0.000000 3.745567 4.220370 2.441183 2.823789 1.409602 4.984153 2.440411 0.000000 2.243599 2.315942 3.649335 4.379199 4.655502 1.399178 5.774877 5.983713 0.000000 4.263707 5.091331 2.830470 2.453164 2.455027 5.258916 1.413338 1.414514 6.464080 0.000000 2.180733 1.361486 3.542687 4.650581 4.141714 2.247256 5.936766 5.547646 1.431490 6.320387 0.000000 2.728308 4.120985 2.191768 1.094229 3.453985 2.743614 2.168154 3.917926 4.142369 3.438049 4.746129 0.000000 2.654294 2.419595 2.164457 3.436088 1.092297 4.043253 3.919326 2.191611 4.602712 3.454411 3.773109 4.345150 0.000000 2.178455 3.335065 2.886395 2.834574 4.274993 1.086176 4.202659 5.274144 2.258547 5.256916 3.317906 2.172822 4.750529 0.000000 4.641889 5.864929 3.433794 2.168734 3.922782 5.106008 1.095509 3.436427 6.488533 2.179918 6.818807 2.482871 5.014750 4.654243 0.000000 4.620984 4.849903 3.430751 3.919288 2.166644 5.930008 3.435600 1.095514 6.818722 2.179949 6.209499 5.013438 2.520101 6.305500 4.346008 0.000000 3.299700 3.362719 4.673289 5.260603 5.733201 2.228810 6.670875 7.045225 1.087286 7.457572 2.268727 4.858725 5.686541 2.754288 7.295122 7.898576 0.000000 5.358663 6.158796 3.925434 3.444945 3.446887 6.335576 2.181086 2.183540 7.556110 1.094964 7.405671 4.339631 4.362950 6.277008 2.515355 2.517097 8.542808 0.000000 3.214168 2.117114 4.506199 5.690374 4.901940 3.313256 6.935641 6.307153 2.277828 7.207608 1.088505 5.830153 4.334347 4.365899 7.852918 6.846133 2.783335 8.275830 0.000000 C9H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:10,7,8,9,4,5,11,6,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s5;s6;s7s8;s2s9;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 3.4519813 0.7066149 0.5865492 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= 3403 NPrTT= 17646 LenC2= 3244 LenP2D= 11767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 8.68D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -456.457016048062 -456.456774863895 0.000241184167 -456.587080421792 -0.130305557897 -456.606631836449 -0.019551414658 -456.620771001203 -0.014139164754 -456.622051828375 -0.001280827171 -456.622162631160 -0.000110802785 -456.622174876661 -0.000012245502 -456.622176105925 -0.000001229263 -456.622167544903 0.000008561021 -456.622167632274 -0.000000087371 -456.622167670027 -0.000000037753 -456.622167699520 -0.000000029493 -456.622167704420 -0.000000004900 -456.622167704516 -0.000000000096 -456.622167704555 -0.000000000039 -456.622167704567 -0.000000000012 -456.622167705 17 4.543730196809e+02 -2.138418864193e+03 6.887555058064e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33064435. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.57D-15 1.67D-09 XBig12= 3.97D+02 1.60D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.57D-15 1.67D-09 XBig12= 6.90D+01 2.72D+00. 57 vectors produced by pass 2 Test12= 5.57D-15 1.67D-09 XBig12= 5.18D-01 1.17D-01. 57 vectors produced by pass 3 Test12= 5.57D-15 1.67D-09 XBig12= 1.75D-04 1.96D-03. 45 vectors produced by pass 4 Test12= 5.57D-15 1.67D-09 XBig12= 3.46D-08 2.14D-05. 10 vectors produced by pass 5 Test12= 5.57D-15 1.67D-09 XBig12= 2.81D-12 2.41D-07. 2 vectors produced by pass 6 Test12= 5.57D-15 1.67D-09 XBig12= 6.51D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 285 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.294 -0.085 108.922 -0.002 0.005 42.293 319.141 -0.729 240.839 -0.004 0.014 61.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT544.400S Fri Jun 9 02:06:22 2017 -14.08473 -14.02209 -9.96082 -9.94304 -9.92479 -9.91808 -9.91583 -9.91282 -9.91059 -9.90858 -9.90800 -0.96829 -0.80404 -0.75809 -0.72182 -0.68330 -0.66833 -0.58024 -0.56978 -0.53056 -0.51535 -0.49801 -0.45093 -0.42155 -0.41128 -0.40646 -0.38919 -0.38404 -0.38197 -0.35968 -0.33136 -0.32491 -0.31097 -0.26613 -0.24075 -0.23541 -0.22565 -0.20445 -0.06415 -0.04498 -0.00619 0.01887 0.07256 0.10218 0.10354 0.11314 0.12332 0.12797 0.13171 0.14131 0.15100 0.16345 0.17184 0.18862 0.20522 0.22875 0.24196 0.25571 0.25749 0.27087 0.28572 0.28880 0.31102 0.31459 0.32697 0.33081 0.34602 0.34796 0.36391 0.36952 0.37734 0.38292 0.38684 0.39093 0.39339 0.40060 0.42499 0.43456 0.43600 0.45205 0.46996 0.47160 0.48994 0.54230 0.57842 0.58669 0.59478 0.62121 0.62931 0.63095 0.63514 0.64483 0.65837 0.71582 0.77870 0.83191 0.87058 0.88305 0.90681 0.94881 0.95247 0.97816 1.00266 1.03773 1.04868 1.07891 1.13874 1.15167 1.21499 1.25030 1.29695 1.33321 1.45541 1.47530 1.49124 22.26778 22.36337 22.51490 22.54310 22.55223 22.62718 22.67197 22.68032 22.76481 31.46593 31.49634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.204329 -0.058167 0.464160 -0.352757 -0.372181 -0.157847 -0.221304 -0.200094 -0.319019 -0.248996 -0.296956 0.224606 0.290179 0.253028 0.227032 0.229901 0.253062 0.231391 0.258290 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.204329 -0.058167 0.464160 -0.128151 -0.082002 0.095180 0.005728 0.029808 -0.065957 -0.017604 -0.038665 0.00000 -1.68565323e-01 7.49702371e-01 3.23877311e-04 1.71294218e+02 -8.49014093e-02 1.08922210e+02 -2.14740126e-03 5.14696679e-03 4.22928608e+01 -14.4571 -6.3269 -6.1443 -0.0007 -0.0003 0.0008 16.6934 109.2283 184.5340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1460 109.2256 184.5329 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