Gaussian 09 GINC-KIMIK2028 CBGUSER 000066952 EM64L-G09RevD.01 30-May-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 114.0843 0 1 AuxInfo=1/0/N:7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s4s5;s4s6;s5s6;s7;s8;s9;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7979.inp" -scrdir="/scratch/" chk=000066952.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066952 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 9 4 13 14 5 15 16 6 17 18 7 8 7 9 8 9 10 11 12 1.4103 1.0113 1.0113 1.4105 1.0114 1.0113 1.4103 1.0112 1.0114 1.3948 1.3948 1.395 1.3949 1.395 1.395 1.088 1.088 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 13 5 5 15 6 6 17 1 1 7 2 2 7 3 3 8 4 4 5 4 4 6 5 5 6 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 14 14 15 16 16 17 18 18 7 8 8 7 9 9 8 9 9 5 10 10 6 11 11 6 12 12 120.0381 120.0445 119.9174 120.0366 120.0395 119.9239 120.0455 120.0409 119.9135 119.9832 120.0178 119.999 120.0087 119.9888 120.0025 119.9959 120.0089 119.9952 120.0015 120.0103 119.9881 120.0085 119.9962 119.9953 119.9932 120.0045 120.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 15 15 16 16 17 17 18 18 1 1 8 8 1 1 7 7 2 2 9 9 2 2 7 7 3 3 9 9 3 3 8 8 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 7 8 7 8 7 9 7 9 8 9 8 9 5 10 5 10 6 11 6 11 4 10 4 10 6 12 6 12 4 11 4 11 5 12 5 12 -179.956 0.0534 -0.0439 179.9655 0.057 -179.9571 179.9625 -0.0516 179.9589 -0.0552 0.0599 -179.9542 -179.9859 0.0046 0.0047 179.9953 179.9859 -0.0141 -0.0047 179.9953 179.9859 -0.0046 0.0 -179.9905 -179.9906 0.0128 -0.0047 179.9987 179.9859 -0.0141 0.0 180.0 -179.9811 0.0155 0.0047 -179.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2557 LenP2D= 9366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.01D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01552 0.01552 0.01555 0.01555 0.01556 0.01556 0.01957 0.01980 0.01981 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.11994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.23485 0.23485 0.24129 0.25000 0.25000 0.25000 0.35040 0.35044 0.35098 0.42529 0.42539 0.43928 0.43954 0.44344 0.45743 0.45747 0.45754 0.45757 0.45762 0.45773 0.46466 0.46468 0.46490 0.50312 RFO step: Lambda=-2.80171821D-06. 1 2 0.00080283 0.00000085 0.00000084 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.64925 1.91738 1.91738 2.64911 1.91737 1.91735 2.64920 1.91739 1.91741 2.68384 2.68382 2.68369 2.68378 2.68369 2.68382 2.07400 2.07394 2.07413 2.10516 2.10514 2.07288 2.10515 2.10524 2.07279 2.10539 2.10507 2.07272 2.09087 2.09122 2.10109 2.09124 2.09120 2.10074 2.09088 2.09114 2.10117 2.08795 2.09773 2.09750 2.08752 2.09793 2.09774 2.08790 2.09788 2.09741 -3.14105 0.00060 -0.00052 3.14112 0.00059 -3.14106 3.14105 -0.00060 3.14102 -0.00065 0.00069 -3.14097 -3.14151 0.00001 0.00003 3.14155 3.14152 -0.00007 -0.00002 3.14157 3.14150 -0.00002 -0.00003 -3.14155 -3.14152 0.00006 0.00001 -3.14159 3.14152 -0.00007 0.00000 -3.14159 -3.14152 0.00009 0.00000 -3.14158 -0.00016 0.00005 0.00005 -0.00017 0.00005 0.00005 -0.00016 0.00005 0.00005 -0.00011 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 0.00021 0.00021 -0.00042 0.00021 0.00021 -0.00042 0.00021 0.00021 -0.00042 0.00005 0.00004 -0.00009 0.00005 0.00005 -0.00010 0.00004 0.00005 -0.00009 0.00010 -0.00005 -0.00005 0.00009 -0.00004 -0.00004 0.00009 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00129 0.00011 0.00012 -0.00131 0.00012 0.00012 -0.00128 0.00011 0.00012 -0.00024 -0.00024 -0.00023 -0.00024 -0.00023 -0.00025 -0.00004 -0.00004 -0.00003 0.00067 0.00067 -0.00134 0.00067 0.00068 -0.00134 0.00067 0.00067 -0.00134 -0.00012 -0.00011 0.00023 -0.00012 -0.00011 0.00022 -0.00012 -0.00012 0.00024 -0.00022 0.00009 0.00013 -0.00024 0.00012 0.00012 -0.00023 0.00013 0.00011 -0.00003 -0.00003 0.00003 0.00003 -0.00004 -0.00004 0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00048 0.00006 0.00006 0.00049 0.00006 0.00006 0.00049 0.00006 0.00006 0.00003 0.00003 0.00003 0.00004 0.00002 0.00003 -0.00025 -0.00026 -0.00026 0.00110 0.00112 -0.00222 0.00110 0.00113 -0.00223 0.00112 0.00109 -0.00221 0.00033 0.00031 -0.00063 0.00032 0.00034 -0.00066 0.00029 0.00034 -0.00063 0.00065 -0.00033 -0.00032 0.00063 -0.00031 -0.00032 0.00065 -0.00032 -0.00033 -0.00012 -0.00015 0.00012 0.00009 -0.00015 -0.00012 0.00011 0.00014 0.00011 0.00014 -0.00016 -0.00013 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00081 0.00017 0.00018 -0.00082 0.00018 0.00018 -0.00079 0.00017 0.00017 -0.00021 -0.00021 -0.00020 -0.00020 -0.00021 -0.00021 -0.00029 -0.00030 -0.00029 0.00177 0.00179 -0.00356 0.00177 0.00180 -0.00357 0.00179 0.00176 -0.00355 0.00021 0.00019 -0.00040 0.00021 0.00023 -0.00044 0.00017 0.00021 -0.00039 0.00043 -0.00024 -0.00019 0.00039 -0.00019 -0.00019 0.00042 -0.00019 -0.00022 -0.00016 -0.00018 0.00015 0.00012 -0.00019 -0.00016 0.00014 0.00017 0.00014 0.00017 -0.00020 -0.00017 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 2.64844 1.91755 1.91756 2.64828 1.91755 1.91752 2.64840 1.91756 1.91759 2.68363 2.68361 2.68349 2.68358 2.68348 2.68360 2.07371 2.07364 2.07383 2.10693 2.10693 2.06932 2.10693 2.10704 2.06922 2.10718 2.10683 2.06918 2.09108 2.09142 2.10069 2.09145 2.09144 2.10030 2.09106 2.09135 2.10078 2.08838 2.09750 2.09731 2.08791 2.09774 2.09754 2.08831 2.09769 2.09719 -3.14120 0.00042 -0.00038 3.14125 0.00040 -3.14122 3.14119 -0.00043 3.14116 -0.00048 0.00050 -3.14114 -3.14154 0.00000 0.00003 3.14157 3.14155 -0.00004 -0.00001 3.14158 3.14154 0.00000 -0.00003 -3.14157 -3.14155 0.00004 0.00001 -3.14158 3.14154 -0.00005 0.00000 3.14159 -3.14155 0.00005 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000420 0.000114 0.002865 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.852927e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 9 4 13 14 5 15 16 6 17 18 7 8 7 9 8 9 10 11 12 1.4019 1.0146 1.0146 1.4018 1.0146 1.0146 1.4019 1.0146 1.0147 1.4202 1.4202 1.4201 1.4202 1.4201 1.4202 1.0975 1.0975 1.0976 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 4 13 5 5 15 6 6 17 1 1 7 2 2 7 3 3 8 4 4 5 4 4 6 5 5 6 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 14 14 15 16 16 17 18 18 7 8 8 7 9 9 8 9 9 5 10 10 6 11 11 6 12 12 120.6168 120.6159 118.7672 120.6165 120.6214 118.7621 120.6299 120.6119 118.7582 119.7979 119.8183 120.3838 119.8193 119.817 120.3636 119.7987 119.8133 120.388 119.6307 120.1912 120.1781 119.6061 120.2024 120.1915 119.6277 120.1997 120.1726 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 13 13 14 14 15 15 16 16 17 17 18 18 1 1 8 8 1 1 7 7 2 2 9 9 2 2 7 7 3 3 9 9 3 3 8 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 7 8 7 8 7 9 7 9 8 9 8 9 5 10 5 10 6 11 6 11 4 10 4 10 6 12 6 12 4 11 4 11 5 12 5 -179.9687 0.0343 -0.0299 179.973 0.034 -179.9695 179.9692 -0.0343 179.967 -0.0373 0.0398 -179.9645 -179.9952 0.0006 0.0018 179.9977 179.9961 -0.0041 -0.001 179.9989 179.9948 -0.001 -0.0017 -179.9975 -179.9958 0.0037 0.0007 -179.9998 179.9958 -0.0041 0.0 180.0001 -179.9956 0.0049 0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.0843 AuxInfo=1/0/N:7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s4s5;s4s6;s5s6;s7;s8;s9;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.858867 0.000000 4.858901 4.859015 0.000000 1.410334 3.705383 3.705088 0.000000 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4.242551 2.441493 1.420217 2.840705 1.420146 2.464640 0.000000 4.242145 2.441719 2.441732 2.840220 1.420193 1.420214 2.464300 2.464619 0.000000 2.682244 2.682317 5.339581 2.188448 2.188234 3.937686 1.097515 3.458917 3.458566 0.000000 2.682821 5.340035 2.682154 2.188533 3.938189 2.188353 3.458966 1.097484 3.458862 4.365657 0.000000 5.339725 2.682721 2.682222 3.937800 2.188563 2.188290 3.458767 3.458812 1.097580 4.365444 4.365371 0.000000 1.014633 5.788862 4.998395 2.108021 4.557950 4.060450 3.364729 2.649312 4.838485 3.694171 2.454982 5.921321 0.000000 1.014634 4.997972 5.788716 2.108013 4.060129 4.557690 2.648904 3.364898 4.838176 2.454136 3.694728 5.921085 1.746380 0.000000 4.998168 1.014627 5.788910 4.060479 2.107941 4.557905 2.649204 4.838742 3.364801 2.454417 5.921539 3.694627 5.972924 4.904804 0.000000 5.788801 1.014617 4.998468 4.557955 2.107983 4.060518 3.364800 4.838773 2.649264 3.694219 5.921537 2.454891 6.651578 5.972688 1.746313 0.000000 5.788892 4.998593 1.014638 4.557764 4.060634 2.108131 4.838442 3.364723 2.649398 5.921253 3.694099 2.454466 5.973155 6.651476 5.973273 4.905586 0.000000 4.998151 5.788910 1.014652 4.060024 4.557918 2.107959 4.838201 2.648781 3.364818 5.921006 2.453996 3.694155 4.905192 5.972806 6.651539 5.973159 1.746318 0.000000 1.7725646 1.7723353 0.8862250 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2557 LenP2D= 9339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.79D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -397.563999930912 -397.640556227986 -0.076556297074 -397.779610234892 -0.139054006906 -397.779264349556 0.000345885335 -397.780709556894 -0.001445207338 -397.780731986670 -0.000022429776 -397.780733277450 -0.000001290780 -397.780707377517 0.000025899933 -397.780707514803 -0.000000137286 -397.780707489840 0.000000024963 -397.780707524082 -0.000000034242 -397.780707524182 -0.000000000099 -397.780707524220 -0.000000000038 -397.780707524219 0.000000000000 -397.780707524 14 3.961198460034e+02 -1.779675376572e+03 5.595831581267e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18334452. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.80767264e-04 1.34977254e-04 -7.73797572e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.002951628 -0.009915095 -0.000010315 0.007227719 0.007663533 -0.000011557 -0.010058027 0.002547829 0.000012380 -0.006981824 0.023988258 0.000015156 -0.017442522 -0.018065023 0.000025464 0.024064072 -0.005908659 -0.000022478 -0.018749021 0.004348201 -0.000007350 0.013569261 0.013885322 0.000000805 0.005323600 -0.018331087 -0.000003314 -0.006274716 0.001550138 -0.000000592 0.004492706 0.004646965 0.000000593 0.001842072 -0.006276373 0.000000011 0.000524054 0.003204161 0.000001000 -0.002177843 0.002429536 -0.000000881 -0.002971681 -0.001182108 0.000000403 -0.001050843 -0.003082069 -0.000000257 0.002550760 -0.002128784 0.000000595 0.003160605 0.000625257 0.000000337 0.024064072 0.008046065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -397.784410096765 -397.784422716338 -0.000012619573 -397.784422537378 0.000000178960 -397.784423576815 -0.000001039438 -397.784423591177 -0.000000014361 -397.784423592062 -0.000000000885 -397.784423592090 -0.000000000028 -397.784423592108 -0.000000000019 -397.784423592 8 3.957570540167e+02 -1.771467660156e+03 5.557088986236e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18333744. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 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 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 -13.984738 -13.984723 -13.984720 -9.925141 -9.925132 -9.925117 -9.860389 -9.860379 -9.860349 -0.822986 -0.809882 -0.809860 -0.709400 -0.630312 -0.630268 -0.535706 -0.535691 -0.479053 -0.470911 -0.440518 -0.440506 -0.415480 -0.379772 -0.379713 -0.345477 -0.327048 -0.302501 -0.302457 -0.273679 -0.273656 -0.176528 -0.140062 -0.140032 0.020016 0.020026 0.075020 0.075028 0.075262 0.117793 0.117798 0.126713 0.137745 0.140844 0.185535 0.185565 0.223653 0.223668 0.250139 0.250167 0.260954 0.304669 0.307492 0.314697 0.314718 0.353148 0.361650 0.361684 0.395771 0.395775 0.429185 0.429227 0.432401 0.432470 0.449152 0.463065 0.464522 0.464537 0.468356 0.522398 0.524701 0.571890 0.571924 0.587250 0.681128 0.683323 0.683389 0.694767 0.694801 0.727039 0.820010 0.820031 0.844782 0.907134 0.943146 0.943164 0.962649 0.962654 1.034312 1.068168 1.068233 1.129048 1.129202 1.200065 1.271412 1.271493 1.308206 1.458854 1.458899 1.478577 22.294319 22.584524 22.584568 22.710740 22.710782 22.804074 31.501710 31.523889 31.523907 22.047261 22.047163 22.047485 15.957760 15.957695 15.959548 15.953574 15.953581 15.956847 1.798536 1.893843 1.893812 1.660880 1.679567 1.679541 1.500760 1.500714 1.258847 1.487874 1.471935 1.471934 1.194053 1.546806 1.547076 1.520571 1.022453 1.401198 1.401121 1.296244 1.296270 1.581899 1.445813 1.445867 1.608201 1.608185 1.237666 1.237717 1.294676 1.155620 1.155693 1.475154 1.214110 1.708973 1.430365 1.430183 1.574189 1.573651 0.950439 0.950333 2.303642 0.879548 1.377161 0.873729 0.873825 1.014321 1.470310 1.470387 2.543044 2.543512 1.559022 1.559084 2.642499 2.642533 1.419332 1.829230 2.575713 2.576066 2.084659 2.270903 1.785039 1.965287 1.965276 2.448572 3.565356 1.870790 1.868892 2.414480 2.414028 2.407024 2.723174 2.723310 3.018742 3.124340 3.278533 3.278600 2.848149 2.848080 3.097392 2.759409 2.759445 2.788781 2.789373 2.372561 2.623110 2.623076 3.138237 3.597169 3.597118 3.351747 57.414119 57.404884 57.404887 57.397381 57.397383 57.380551 80.069679 80.071702 80.071702 3.957570540167D+02 PT192.400S 2017-05-30T13:28:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C H H H H H H H H H -0.730588 -0.730746 -0.730583 0.653754 0.653710 0.653563 -0.721796 -0.721685 -0.721920 0.207001 0.206981 0.207068 0.295844 0.295885 0.295862 0.295877 0.295878 0.295895 0.00000 -9.92512 -9.86039 -9.86038 -9.86035 -0.82299 -0.80988 -0.80986 -0.70940 -0.63031 -0.63027 -0.53571 -0.53569 -0.47905 -0.47091 -0.44052 -0.44051 -0.41548 -0.37977 -0.37971 -0.34548 -0.32705 -0.30250 -0.30246 -0.27368 -0.27366 -0.17653 -0.14006 -0.14003 0.02002 0.02003 0.07502 0.07503 0.07526 0.11779 0.11780 0.12671 0.13774 0.14084 0.18553 0.18557 0.22365 0.22367 0.25014 0.25017 0.26095 0.30467 0.30749 0.31470 0.31472 0.35315 0.36165 0.36168 0.39577 0.39577 0.42918 0.42923 0.43240 0.43247 0.44915 0.46307 0.46452 0.46454 0.46836 0.52240 0.52470 0.57189 0.57192 0.58725 0.68113 0.68332 0.68339 0.69477 0.69480 0.72704 0.82001 0.82003 0.84478 0.90713 0.94315 0.94316 0.96265 0.96265 1.03431 1.06817 1.06823 1.12905 1.12920 1.20007 1.27141 1.27149 1.30821 1.45885 1.45890 1.47858 22.29432 22.58452 22.58457 22.71074 22.71078 22.80407 31.50171 31.52389 31.52391 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 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 -13.98474 -13.98472 -13.98472 -9.92514 -9.92513 -9.92512 -9.86039 -9.86038 -9.86035 -0.82299 -0.80988 -0.80986 -0.70940 -0.63031 -0.63027 -0.53571 -0.53569 -0.47905 -0.47091 -0.44052 -0.44051 -0.41548 -0.37977 -0.37971 -0.34548 -0.32705 -0.30250 -0.30246 -0.27368 -0.27366 -0.17653 -0.14006 -0.14003 0.02002 0.02003 0.07502 0.07503 0.07526 0.11779 0.11780 0.12671 0.13774 0.14084 0.18553 0.18557 0.22365 0.22367 0.25014 0.25017 0.26095 0.30467 0.30749 0.31470 0.31472 0.35315 0.36165 0.36168 0.39577 0.39577 0.42918 0.42923 0.43240 0.43247 0.44915 0.46307 0.46452 0.46454 0.46836 0.52240 0.52470 0.57189 0.57192 0.58725 0.68113 0.68332 0.68339 0.69477 0.69480 0.72704 0.82001 0.82003 0.84478 0.90713 0.94315 0.94316 0.96265 0.96265 1.03431 1.06817 1.06823 1.12905 1.12920 1.20007 1.27141 1.27149 1.30821 1.45885 1.45890 1.47858 22.29432 22.58452 22.58457 22.71074 22.71078 22.80407 31.50171 31.52389 31.52391 -0.03666 -0.30432 0.50772 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.06179 0.03663 -0.09215 0.04368 0.01432 -0.03409 -0.01572 -0.00939 0.00000 -0.00448 0.00016 -0.00215 -0.00625 -0.00587 0.01037 0.00000 -0.00001 -0.00512 0.01344 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.05423 0.02763 -0.04184 -0.00017 0.00368 0.03264 0.00003 0.00001 -0.00350 0.00041 0.03120 -0.01580 -0.00430 0.00827 0.01362 0.00001 0.00000 0.00706 0.00004 0.00394 0.00000 -0.00001 -0.00602 -0.01345 0.00001 -0.00002 0.00659 0.00332 0.00200 0.00000 -0.01419 0.01465 -0.01381 -0.00128 -0.00001 0.00000 0.00000 -0.00001 -0.01824 -0.00100 0.00143 0.02023 -0.02298 0.00003 0.01960 -0.01151 0.00000 0.04176 0.05137 0.05397 -0.00436 -0.00323 0.03325 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15902 0.83143 0.80852 0.75900 0.97214 0.94736 1.23653 0.22186 0.20281 0.58682 1.15902 0.83143 0.80853 0.75896 0.96037 0.95918 1.23653 0.21280 0.21189 0.58682 1.15902 0.83143 0.80852 0.75900 0.94676 0.97274 1.23653 0.20235 0.22237 0.58682 1.17446 0.81411 0.77197 0.29387 0.94599 0.83256 0.76988 -0.30605 -0.10558 0.18010 1.17446 0.81411 0.77196 0.29375 0.89203 0.88661 0.76990 -0.21064 -0.20102 0.18007 1.17446 0.81411 0.77198 0.29377 0.82985 0.94874 0.76989 -0.10082 -0.31101 0.18009 1.17417 0.81428 0.72773 0.54196 0.89423 0.88390 0.90132 0.18834 0.24635 0.32537 1.17417 0.81428 0.72772 0.54195 0.88884 0.88933 0.90129 0.21867 0.21602 0.32536 1.17417 0.81428 0.72772 0.54199 0.88413 0.89397 0.90131 0.24503 0.18968 0.32537 0.51474 0.28586 0.51474 0.28578 0.51471 0.28589 0.49752 0.20502 0.49752 0.20501 0.49752 0.20501 0.49752 0.20499 0.49752 0.20503 0.49752 0.20501 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C H H H H H H H H H -0.725497 -0.725514 -0.725550 0.628685 0.628766 0.628944 -0.697645 -0.697629 -0.697639 0.199401 0.199480 0.199401 0.297455 0.297467 0.297467 0.297484 0.297458 0.297467 0.00000 -1.39054258e-04 -8.78206479e-05 -5.21741373e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -0.0002 -0.0013 0.0014 -36.6038 -36.6071 -62.1070 0.0017 0.0142 -0.0034 8.5022 8.4989 -17.0010 0.0017 0.0142 -0.0034 7.2580 6.4194 0.0048 -7.2596 -6.4269 0.0122 0.0004 -0.0001 -0.0278 -0.0110 -561.2587 -561.2429 -68.1201 -0.0143 0.1039 -0.0014 -0.0345 -0.0207 0.0087 -187.0742 -166.9274 -166.9185 0.0018 0.0465 -0.0067 0 -397.7844236 6.938E-9 2.266E-4 6.3211542,6.3187063,-12.6398605,0.00125,0.0105752,-0.0025395 C01 [X(C6H9N3)] -0.0001391 -0.0000878 -0.0005217 @ 0.000220675 -0.000745259 -0.000006668 0.000539475 0.000566201 -0.000007291 -0.000748007 0.000180656 0.000007600 -0.000069613 0.000228848 0.000002948 -0.000175270 -0.000181542 0.000003787 0.000222191 -0.000061229 -0.000004369 0.000191121 -0.000041860 0.000000165 -0.000122100 -0.000133334 -0.000000048 -0.000052279 0.000184607 0.000000086 0.000092566 -0.000016832 -0.000000099 -0.000064338 -0.000072660 0.000000114 -0.000029000 0.000091512 -0.000000190 -0.000199494 0.000259008 0.000002346 0.000038396 0.000332132 0.000001845 -0.000126275 -0.000302811 0.000002412 -0.000308298 -0.000133276 0.000002068 0.000324136 0.000043469 -0.000002177 0.000266113 -0.000197629 -0.000002530 114.0843 AuxInfo=1/0/N:7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s4s5;s4s6;s5s6;s7;s8;s9;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000066952 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H9N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.0843 0 1 AuxInfo=1/0/N:7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s4s5;s4s6;s5s6;s7;s8;s9;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8768.inp" -scrdir="/scratch/" chk=000066952-Freq.chk nprocshared=4 mem=3GB #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 000066952 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000810 0.000230 0.003708 0.001124 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.004557e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 422.2172788573 108 252 108 33 33 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s4s5;s4s6;s5s6;s7;s8;s9;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.883218 0.000000 4.883242 4.883379 0.000000 1.401925 3.735667 3.735335 0.000000 3.735554 1.401846 3.735658 2.455247 0.000000 3.735508 3.735646 1.401894 2.454931 2.455238 0.000000 2.441581 2.441707 4.242065 1.420227 1.420146 2.840171 0.000000 2.441822 4.242551 2.441494 1.420217 2.840706 1.420147 2.464639 0.000000 4.242145 2.441719 2.441732 2.840220 1.420193 1.420214 2.464299 2.464619 0.000000 2.682244 2.682317 5.339581 2.188448 2.188235 3.937687 1.097516 3.458917 3.458566 0.000000 2.682821 5.340035 2.682154 2.188534 3.938189 2.188353 3.458966 1.097484 3.458861 4.365658 0.000000 5.339725 2.682720 2.682222 3.937801 2.188563 2.188291 3.458767 3.458813 1.097581 4.365445 4.365371 0.000000 1.014633 5.788862 4.998395 2.108021 4.557951 4.060450 3.364729 2.649312 4.838485 3.694170 2.454982 5.921321 0.000000 1.014634 4.997973 5.788716 2.108012 4.060129 4.557691 2.648905 3.364898 4.838176 2.454136 3.694729 5.921085 1.746380 0.000000 4.998168 1.014628 5.788911 4.060479 2.107941 4.557906 2.649204 4.838742 3.364802 2.454417 5.921539 3.694628 5.972924 4.904804 0.000000 5.788801 1.014616 4.998468 4.557955 2.107982 4.060518 3.364799 4.838773 2.649264 3.694219 5.921536 2.454891 6.651578 5.972688 1.746314 0.000000 5.788892 4.998593 1.014639 4.557765 4.060635 2.108131 4.838441 3.364724 2.649398 5.921254 3.694099 2.454466 5.973156 6.651477 5.973274 4.905586 0.000000 4.998152 5.788910 1.014652 4.060025 4.557918 2.107958 4.838201 2.648781 3.364818 5.921007 2.453996 3.694155 4.905192 5.972807 6.651540 5.973159 1.746318 0.000000 C6H9N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s4s5;s4s6;s5s6;s7;s8;s9;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 1.7725645 1.7723353 0.8862250 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= 2628 NPrTT= 13419 LenC2= 2557 LenP2D= 9339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.79D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -397.575517879769 -397.647446794817 -0.071928915049 -397.782644200572 -0.135197405755 -397.782231808367 0.000412392205 -397.784365545875 -0.002133737508 -397.784440429594 -0.000074883719 -397.784441200874 -0.000000771280 -397.784403818667 0.000037382207 -397.784403927558 -0.000000108891 -397.784403907967 0.000000019591 -397.784403933989 -0.000000026022 -397.784403934094 -0.000000000105 -397.784403934141 -0.000000000047 -397.784403934141 0.000000000000 -397.784403934 14 3.957572039950e+02 -1.771467931472e+03 5.557090446858e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18333924. IVT= 55054 IEndB= 55054 NGot= 402653184 MDV= 385272690 LenX= 385272690 LenY= 385260585 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18329484. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.34D-15 1.75D-09 XBig12= 2.45D+02 8.80D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.34D-15 1.75D-09 XBig12= 4.37D+01 1.21D+00. 54 vectors produced by pass 2 Test12= 4.34D-15 1.75D-09 XBig12= 1.89D-01 6.39D-02. 54 vectors produced by pass 3 Test12= 4.34D-15 1.75D-09 XBig12= 4.02D-05 1.39D-03. 35 vectors produced by pass 4 Test12= 4.34D-15 1.75D-09 XBig12= 1.80D-09 8.22D-06. 4 vectors produced by pass 5 Test12= 4.34D-15 1.75D-09 XBig12= 4.18D-13 8.44D-08. 2 vectors produced by pass 6 Test12= 4.34D-15 1.75D-09 XBig12= 3.28D-16 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 257 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.546 0.000 113.536 0.004 0.004 39.283 219.961 -0.008 219.937 0.004 0.005 55.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT355.100S 2017-05-30T13:30:47.000+02:00 -13.98473 -13.98472 -13.98472 -9.92514 -9.92513 -9.92511 -9.86038 -9.86038 -9.86034 -0.82298 -0.80988 -0.80986 -0.70939 -0.63031 -0.63027 -0.53570 -0.53569 -0.47905 -0.47090 -0.44052 -0.44050 -0.41547 -0.37977 -0.37972 -0.34547 -0.32704 -0.30250 -0.30246 -0.27368 -0.27366 -0.17652 -0.14006 -0.14004 0.02002 0.02003 0.07502 0.07503 0.07526 0.11779 0.11780 0.12674 0.13775 0.14085 0.18554 0.18557 0.22365 0.22368 0.25015 0.25017 0.26097 0.30468 0.30754 0.31469 0.31473 0.35317 0.36166 0.36167 0.39576 0.39578 0.42919 0.42923 0.43240 0.43247 0.44928 0.46309 0.46451 0.46454 0.46840 0.52241 0.52470 0.57189 0.57191 0.58725 0.68114 0.68332 0.68336 0.69477 0.69479 0.72704 0.82002 0.82002 0.84478 0.90714 0.94315 0.94317 0.96265 0.96266 1.03432 1.06813 1.06827 1.12909 1.12916 1.20006 1.27144 1.27148 1.30825 1.45885 1.45889 1.47857 22.29433 22.58453 22.58458 22.71075 22.71079 22.80408 31.50171 31.52389 31.52391 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C H H H H H H H H H -0.725549 -0.725438 -0.725571 0.628729 0.628645 0.628977 -0.697617 -0.697728 -0.697510 0.199387 0.199505 0.199373 0.297472 0.297475 0.297456 0.297472 0.297454 0.297467 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N C C C C C C -0.130602 -0.130510 -0.130651 0.628729 0.628645 0.628977 -0.498229 -0.498223 -0.498137 0.00000 1.89481659e-04 8.97580637e-05 5.19161156e-04 1.13545768e+02 1.39702243e-04 1.13535992e+02 3.68644736e-03 4.01039561e-03 3.92834866e+01 -5.3264 -0.0008 -0.0006 -0.0005 10.1382 14.6491 199.2673 219.0450 219.9475 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 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 199.2665 219.0430 219.9443 279.1731 281.7387 298.2283 301.9730 302.8707 339.6376 341.3669 374.5918 490.9663 511.2842 511.5707 600.2691 619.0912 619.7344 674.1949 780.0348 781.1095 883.1243 972.2275 972.8021 973.1547 1066.2834 1071.8326 1072.1718 1215.2937 1215.6560 1304.5179 1410.7286 1433.1199 1506.7504 1507.0898 1628.3249 1628.7106 1634.1791 1634.7933 1640.2990 3111.4601 3112.0952 3119.5913 3574.6847 3574.8963 3575.8076 3718.8889 3719.1300 3719.2354 4.1284 3.0354 3.0322 1.2793 1.2738 1.2747 2.8999 2.9049 1.0285 1.0289 1.0079 2.3307 6.1012 6.0989 5.8414 2.9071 2.9206 1.1872 1.7751 1.7673 4.8083 1.9981 1.9916 6.2185 1.2933 1.5731 1.5805 1.7759 1.7752 1.3085 8.2913 5.8664 3.7775 3.7974 3.3137 3.0564 1.4208 1.3711 1.1881 1.0908 1.0908 1.0919 1.0442 1.0442 1.0445 1.1042 1.1042 1.1042 0.0966 0.0858 0.0864 0.0587 0.0596 0.0668 0.1558 0.1570 0.0699 0.0706 0.0833 0.3310 0.9397 0.9404 1.2401 0.6565 0.6609 0.3179 0.6364 0.6353 2.2095 1.1128 1.1105 3.4698 0.8664 1.0648 1.0705 1.5454 1.5457 1.3120 9.7221 7.0988 5.0529 5.0817 5.1767 4.7769 2.2355 2.1589 1.8834 6.2219 6.2247 6.2606 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