Gaussian 09 GINC-KIMIK2025 CBGUSER 000055507 EM64L-G09RevD.01 25-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 222.1326999999999 0 1 AuxInfo=1/0/N:11,16,13,12,14,10,8,17,7,6,9,15,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s7;s1s6;s6;s8;s9s11;s7;s8;s1s5s10;s13;s2s14s16;s10;s11;s12;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20137.inp" -scrdir="/scratch/" chk=000055507.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 000055507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 16 16 9 15 17 24 5 5 15 7 9 10 8 13 11 14 12 15 18 12 19 20 16 21 17 22 17 23 1.3625 1.357 1.3617 0.9726 1.2658 1.2659 1.3961 1.4214 1.3915 1.4243 1.4202 1.4091 1.4049 1.4035 1.3923 1.3749 1.0814 1.3985 1.0891 1.0838 1.394 1.087 1.3969 1.0887 1.3935 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 A37 A38 A39 A40 A41 9 17 3 3 4 7 7 9 6 6 8 7 7 11 1 1 6 6 6 15 8 8 12 9 9 11 7 7 16 8 8 17 1 1 5 13 13 17 2 2 14 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 15 24 4 15 15 9 10 10 8 13 13 11 14 14 6 12 12 15 18 18 12 19 19 11 20 20 16 21 21 17 22 22 5 10 10 17 23 23 14 16 16 106.9425 108.9263 120.6434 119.6874 119.6693 118.3218 136.341 105.3372 118.8096 121.111 120.0793 119.9807 118.6132 121.4061 110.4682 125.2007 124.3311 106.5998 127.2711 126.1291 121.853 120.0469 118.1 116.7038 121.8328 121.4634 120.0484 121.119 118.8326 120.8 120.1733 119.0267 115.4925 110.6523 133.8552 120.1363 119.1939 120.6698 119.8139 119.8634 120.3227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 15 15 9 9 24 24 3 3 4 4 9 9 10 10 7 7 10 10 7 7 9 9 6 6 13 13 6 6 8 8 7 7 14 14 7 7 11 11 1 1 6 6 6 6 18 18 8 8 19 19 7 7 21 21 8 8 22 22 13 13 23 23 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 9 9 15 15 17 17 15 15 15 15 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 6 12 5 10 14 16 1 10 1 10 8 13 8 13 1 12 1 12 15 18 15 18 11 14 11 14 16 21 16 21 12 19 12 19 17 22 17 22 11 20 11 20 1 5 1 5 9 20 9 20 17 23 17 23 2 16 2 16 2 14 2 14 -0.0085 -179.9867 -179.9664 -0.0088 -179.9933 -0.0219 179.9562 0.0112 -0.0885 179.9665 0.014 -179.9812 180.0 0.0047 -179.9886 -0.0101 0.0215 179.9999 179.987 -0.0067 -0.0259 179.9805 -0.0141 179.9907 179.9812 -0.014 -179.9954 0.0074 0.0095 -179.9878 0.0098 -179.9939 -179.9951 0.0011 0.0045 179.9936 -179.9906 -0.0015 179.9808 -0.01 0.0055 -179.9853 0.022 179.969 -179.9843 -0.0373 -0.0052 179.9856 179.9985 -0.0107 0.0048 -179.9987 -179.9979 -0.0014 179.9809 0.0096 -0.0083 -179.9796 -179.9856 -0.0144 0.018 179.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 144 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 6007 LenP2D= 20658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.96D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01743 0.01883 0.01886 0.01922 0.01962 0.02000 0.02055 0.02064 0.02067 0.02076 0.02084 0.02106 0.02142 0.02151 0.02156 0.02159 0.02165 0.02172 0.02198 0.02303 0.09990 0.13929 0.15938 0.16000 0.16000 0.16001 0.16004 0.16498 0.21670 0.22184 0.22635 0.23161 0.23768 0.24290 0.24680 0.24813 0.25000 0.25001 0.25293 0.28007 0.33142 0.34909 0.35010 0.35131 0.35286 0.35547 0.35841 0.38399 0.40134 0.40706 0.41399 0.41591 0.43524 0.44021 0.44731 0.45430 0.45897 0.46306 0.46497 0.47396 0.49481 0.52426 0.52808 0.53514 0.73736 0.76713 RFO step: Lambda=-5.57016212D-07. 1 2 0.00020701 0.00000011 0.00000136 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A35 A36 A37 A38 A39 A40 A41 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.66113 2.65636 2.65038 1.86907 2.45776 2.44198 2.71274 2.72215 2.68357 2.72129 2.74080 2.69225 2.73544 2.69497 2.67172 2.62423 2.05374 2.63803 2.07005 2.06432 2.64317 2.06942 2.64591 2.06777 2.70079 2.07375 1.82489 1.94377 2.18438 2.02392 2.07488 2.08117 2.34536 1.85666 2.04536 2.16000 2.07782 2.09989 2.08149 2.10181 1.92990 2.17865 2.17463 1.85181 2.25299 2.17838 2.13586 2.06210 2.08523 2.02947 2.11629 2.13743 2.10979 2.08828 2.08511 2.09971 2.10494 2.07854 2.05364 1.96152 2.26803 2.09238 2.09654 2.09427 2.04631 2.13170 2.10518 -0.00002 3.14155 3.14159 0.00006 3.14154 -0.00005 -3.14103 0.00048 -0.00065 3.14086 0.00000 3.14159 -3.14157 0.00001 3.14157 0.00000 -0.00003 3.14158 -3.14154 -0.00001 0.00007 -3.14158 -0.00001 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14157 0.00002 -0.00001 3.14158 -0.00008 3.14159 3.14157 0.00005 0.00001 -3.14158 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00031 0.00012 0.00012 0.00003 0.00014 -0.00013 0.00009 0.00014 0.00000 0.00005 0.00006 0.00006 0.00010 0.00007 0.00006 0.00006 0.00002 0.00001 0.00002 0.00002 0.00005 0.00000 -0.00001 0.00003 0.00007 0.00005 -0.00011 -0.00002 0.00005 -0.00010 0.00004 -0.00004 -0.00001 0.00005 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00008 0.00007 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00008 -0.00002 -0.00001 -0.00001 0.00002 -0.00006 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00006 0.00006 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 0.00000 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 0.00051 0.00034 0.00033 0.00009 0.00017 -0.00003 0.00008 -0.00011 -0.00023 -0.00001 -0.00001 -0.00004 0.00010 -0.00003 -0.00001 -0.00019 -0.00001 -0.00009 -0.00001 -0.00001 -0.00010 0.00003 -0.00001 -0.00005 -0.00005 -0.00005 -0.00033 -0.00004 0.00013 -0.00009 -0.00006 0.00008 -0.00019 0.00011 -0.00010 0.00017 -0.00007 0.00004 0.00004 -0.00009 0.00006 -0.00014 0.00009 -0.00001 0.00030 -0.00029 -0.00003 -0.00031 0.00034 -0.00007 -0.00013 0.00020 0.00012 -0.00020 0.00007 -0.00009 0.00006 0.00003 0.00004 0.00017 -0.00021 -0.00012 0.00023 -0.00010 -0.00003 -0.00009 0.00012 0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00058 -0.00056 0.00055 0.00057 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00003 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 0.00000 0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00048 0.00009 0.00007 -0.00001 0.00009 -0.00021 0.00015 0.00040 0.00001 0.00014 0.00017 0.00016 0.00017 0.00016 0.00012 0.00020 0.00007 0.00007 0.00005 0.00005 0.00018 -0.00001 -0.00003 0.00010 0.00014 0.00015 -0.00019 -0.00025 0.00002 -0.00029 0.00027 -0.00018 0.00008 0.00010 -0.00004 -0.00012 0.00015 0.00006 -0.00008 0.00002 0.00002 -0.00028 0.00026 -0.00013 -0.00009 0.00022 0.00000 0.00024 -0.00024 -0.00011 0.00006 0.00005 -0.00017 0.00015 0.00001 -0.00002 0.00003 -0.00001 -0.00031 0.00020 0.00011 0.00002 -0.00021 0.00019 -0.00024 0.00014 0.00010 0.00001 0.00003 -0.00001 -0.00005 0.00001 0.00002 -0.00003 0.00002 0.00004 0.00009 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00004 0.00002 -0.00005 0.00001 -0.00007 -0.00001 0.00000 0.00001 -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 -0.00002 -0.00001 0.00000 0.00001 0.00008 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00098 0.00043 0.00041 0.00008 0.00026 -0.00023 0.00023 0.00028 -0.00021 0.00012 0.00015 0.00012 0.00027 0.00014 0.00011 0.00000 0.00006 -0.00002 0.00004 0.00004 0.00007 0.00002 -0.00004 0.00005 0.00009 0.00010 -0.00053 -0.00030 0.00015 -0.00037 0.00022 -0.00011 -0.00011 0.00022 -0.00014 0.00006 0.00008 0.00011 -0.00004 -0.00006 0.00008 -0.00043 0.00035 -0.00014 0.00021 -0.00007 -0.00003 -0.00007 0.00010 -0.00019 -0.00006 0.00025 -0.00004 -0.00004 0.00009 -0.00011 0.00009 0.00002 -0.00027 0.00037 -0.00010 -0.00011 0.00002 0.00009 -0.00027 0.00005 0.00022 0.00001 0.00004 -0.00003 -0.00008 0.00002 0.00002 -0.00061 -0.00055 0.00059 0.00066 0.00000 0.00001 -0.00004 -0.00003 0.00003 0.00000 0.00006 0.00003 -0.00007 0.00002 -0.00010 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00012 0.00006 0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.66211 2.65679 2.65078 1.86916 2.45802 2.44175 2.71297 2.72243 2.68336 2.72141 2.74095 2.69238 2.73571 2.69511 2.67183 2.62423 2.05381 2.63801 2.07009 2.06437 2.64324 2.06944 2.64587 2.06782 2.70088 2.07385 1.82436 1.94348 2.18453 2.02355 2.07510 2.08106 2.34525 1.85688 2.04523 2.16005 2.07791 2.09999 2.08145 2.10175 1.92998 2.17823 2.17498 1.85167 2.25320 2.17831 2.13583 2.06202 2.08533 2.02928 2.11623 2.13768 2.10975 2.08824 2.08519 2.09959 2.10503 2.07856 2.05337 1.96189 2.26793 2.09227 2.09656 2.09436 2.04604 2.13175 2.10540 0.00000 -3.14159 3.14156 -0.00002 3.14156 -0.00004 3.14154 -0.00007 -0.00005 3.14152 0.00000 -3.14159 3.14157 -0.00001 -3.14158 0.00000 0.00002 -3.14158 3.14158 0.00001 -0.00003 3.14158 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14158 0.00000 0.00000 -3.14159 0.00003 -3.14155 -3.14158 0.00002 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 -0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000049 0.000733 0.000207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.329331e-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 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 16 16 9 15 17 24 5 5 15 7 9 10 8 13 11 14 12 15 18 12 19 20 16 21 17 22 17 23 1.4082 1.4057 1.4025 0.9891 1.3006 1.2922 1.4355 1.4405 1.4201 1.44 1.4504 1.4247 1.4475 1.4261 1.4138 1.3887 1.0868 1.396 1.0954 1.0924 1.3987 1.0951 1.4002 1.0942 1.4292 1.0974 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 17 3 3 4 7 7 9 6 6 8 7 7 11 1 1 6 6 6 15 8 8 12 9 9 11 7 7 16 8 8 17 1 1 5 13 13 17 2 2 14 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 15 24 4 15 15 9 10 10 8 13 13 11 14 14 6 12 12 15 18 18 12 19 19 11 20 20 16 21 21 17 22 22 5 10 10 17 23 23 14 16 16 104.5583 111.3701 125.1557 115.9621 118.8821 119.2422 134.3792 106.3787 117.1907 123.7587 119.0506 120.3146 119.2606 120.4248 110.5753 124.8276 124.5971 106.1011 129.0867 124.8121 122.3756 118.1496 119.4748 116.2798 121.2546 122.4656 120.8822 119.6499 119.4679 120.3043 120.6043 119.0913 117.6648 112.3866 129.9485 119.8845 120.1227 119.9928 117.2448 122.1374 120.6178 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 15 15 9 9 24 24 3 3 4 4 9 9 10 10 7 7 10 10 7 7 9 9 6 6 13 13 6 6 8 8 7 7 14 14 7 7 11 11 1 1 6 6 6 6 18 18 8 8 19 19 7 7 21 21 8 8 22 22 13 13 23 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 9 9 15 15 17 17 15 15 15 15 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 6 12 5 10 14 16 1 10 1 10 8 13 8 13 1 12 1 12 15 18 15 18 11 14 11 14 16 21 16 21 12 19 12 19 17 22 17 22 11 20 11 20 1 5 1 5 9 20 9 20 17 23 17 23 2 16 2 16 2 14 2 -0.0009 -180.0023 179.9998 0.0036 179.9971 -0.0031 180.0322 0.0276 -0.0372 179.9583 0.0002 -180.0003 180.0012 0.0007 -180.0011 0.0002 -0.0019 -180.0005 180.003 -0.0005 0.004 180.0005 -0.0003 -180.0004 180.0002 0.0001 180.0003 0.0002 -0.0002 -180.0003 0.0001 180.0001 180.0001 0.0002 0.0001 -179.9999 -180.0 0.0001 180.0011 0.0009 -0.0005 -180.0006 -0.0048 -180.0004 -180.0015 0.0029 0.0003 180.0005 -179.9997 0.0004 0.0002 -179.9999 180.0003 0.0002 179.9997 -0.0001 -0.0004 -180.0002 -179.9998 0.0 0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 222.1326999999999 AuxInfo=1/0/N:11,16,13,12,14,10,8,17,7,6,9,15,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s7;s1s6;s6;s8;s9s11;s7;s8;s1s5s10;s13;s2s14s16;s10;s11;s12;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.655264 0.000000 3.492965 9.642647 0.000000 2.609781 10.058090 2.199580 0.000000 2.328431 9.176415 1.265829 1.265861 0.000000 2.262456 5.582320 4.309463 4.478982 3.630784 0.000000 3.585081 4.161012 5.616867 5.899488 5.033237 1.421405 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13227 0.85933 0.95573 0.86398 1.10082 1.13084 1.23844 0.21975 0.23593 0.43274 1.13224 0.85948 0.94807 0.88232 1.05844 1.11235 1.31284 0.28470 0.29444 0.51956 1.13270 0.85887 0.98677 0.92700 1.31589 0.93456 1.05914 0.42256 0.20275 0.37079 1.13272 0.85884 0.98893 0.93017 1.15236 1.10786 1.04378 0.32907 0.28625 0.36492 1.15948 0.83058 0.89262 0.58101 1.00620 0.97169 1.00309 0.16321 0.03308 0.30657 1.17421 0.81381 0.75228 0.41324 0.94307 0.90802 0.81893 -0.13601 -0.05844 0.24146 1.17423 0.81375 0.75107 0.43900 0.91395 0.93211 0.80769 -0.15351 -0.18134 0.20154 1.17427 0.81377 0.75881 0.38275 0.93745 0.92939 0.78549 -0.19487 -0.28926 0.20415 1.17429 0.81378 0.77492 0.29229 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0.0001 0.0155 -5824.5944 -879.5090 -99.2004 -394.8878 0.0670 -68.9088 -0.0093 -0.0023 0.0082 -913.4863 -850.7353 -201.5630 -0.0774 -0.0244 6.2042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:11,16,13,12,14,10,8,17,7,6,9,15,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s7;s1s6;s6;s8;s9s11;s7;s8;s1s5s10;s13;s2s14s16;s10;s11;s12;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.796326 0.000000 3.590477 9.658543 0.000000 2.714717 10.244289 2.301499 0.000000 2.431149 9.314396 1.300591 1.292242 0.000000 2.324928 5.682174 4.269294 4.563374 3.676082 0.000000 3.672823 4.244095 5.553490 6.003683 5.084710 1.440497 0.000000 4.197351 3.710666 6.736620 6.806109 6.076378 2.467384 1.450368 0.000000 1.408210 6.439915 4.541194 4.089055 3.581396 1.420085 2.467845 2.797428 0.000000 2.321914 6.810131 2.898455 3.678774 2.559139 1.440045 2.655262 3.879948 2.289908 0.000000 3.720280 4.886220 6.858653 6.434893 5.963376 2.839424 2.513624 1.447533 2.386489 4.239707 0.000000 2.501203 6.160720 5.920125 5.186710 4.882762 2.509084 2.928018 2.491624 1.413813 3.659280 1.395983 0.000000 4.851343 3.743131 5.977483 6.883219 5.802212 2.526973 1.424679 2.477902 3.799287 3.243074 3.805033 4.351637 0.000000 5.623093 2.392798 8.012360 8.215760 7.438671 3.774884 2.481809 1.426119 4.223395 5.117872 2.493988 3.783144 2.839228 0.000000 1.405686 7.932333 2.320978 2.350025 1.435522 2.260834 3.689362 4.640962 2.225794 1.388683 4.577242 3.599408 4.535790 6.007933 0.000000 6.102912 2.478352 7.367938 8.256178 7.195442 3.796334 2.455950 2.847670 4.921926 4.637079 4.295201 5.177628 1.398704 2.457926 5.906166 0.000000 6.422891 1.402519 8.279845 8.844094 7.913095 4.281103 2.842104 2.451406 5.087819 5.417257 3.774796 4.942428 2.447655 1.400158 6.529853 1.429197 0.000000 3.358482 6.981626 2.776257 4.199269 2.938254 2.286557 3.138270 4.524853 3.353462 1.086794 5.120964 4.688124 3.249959 5.601039 2.198350 4.620958 5.637962 0.000000 4.640935 4.965413 7.911471 7.340854 6.966578 3.934565 3.491369 2.188937 3.390096 5.332979 1.095421 2.157212 4.664878 2.699450 5.610162 4.908889 4.094998 6.214400 0.000000 2.793677 7.071166 6.378759 5.251910 5.215935 3.491242 4.020131 3.493027 2.189710 4.471384 2.186154 1.092393 5.443976 4.678386 4.112011 6.246791 5.921295 5.542079 2.521567 0.000000 4.983214 4.632760 5.400356 6.638567 5.452776 2.777804 2.184617 3.472641 4.184722 2.974046 4.693217 5.011036 1.095092 3.934281 4.357789 2.159307 3.439094 2.626066 5.630762 6.085767 0.000000 6.268221 2.590600 8.928549 8.938470 8.262067 4.659936 3.481199 2.195456 4.862632 6.057191 2.733460 4.126612 3.933219 1.094216 6.826845 3.443124 2.155818 6.619305 2.478276 4.842457 5.028192 0.000000 7.015861 2.734148 7.886778 9.003102 7.871670 4.690993 3.450086 3.945007 5.910048 5.329648 5.392539 6.253149 2.168229 3.447682 6.667702 1.097381 2.194284 5.110832 5.986940 7.328978 2.488147 4.341070 0.000000 8.362135 0.989072 9.904723 10.691417 9.684345 6.145789 4.714292 4.436232 7.054222 7.136413 5.712619 6.923896 3.927799 3.235718 8.349641 2.539703 1.989040 7.160515 5.884765 7.882638 4.645223 3.563153 2.372045 0.000000 1.3579886 0.2336679 0.1993636 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= 177 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 5981 LenP2D= 20489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.15D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -815.620993793477 -815.673636424857 -0.052642631380 -810.212603036978 5.461033387878 -815.623697042485 -5.411094005507 -815.659541576899 -0.035844534415 -815.987776737371 -0.328235160472 -815.998144687095 -0.010367949724 -816.006508496433 -0.008363809338 -816.008111341529 -0.001602845096 -816.008634855089 -0.000523513559 -816.009390296261 -0.000755441172 -816.009441603576 -0.000051307315 -816.009451654775 -0.000010051199 -816.009494196663 -0.000042541888 -816.009493286829 0.000000909835 -816.009494518295 -0.000001231467 -816.009494503863 0.000000014432 -816.009494621544 -0.000000117680 -816.009494651557 -0.000000030013 -816.009494652198 -0.000000000642 -816.009494652296 -0.000000000098 -816.009494652306 -0.000000000010 -816.009494652 22 8.136227408355e+02 -4.110715447447e+03 1.379085787778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.92994322e+00 -4.30957416e-01 -3.00363769e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.022773652 0.039306702 -0.000000382 0.025035262 0.013573634 0.000013812 0.003800511 -0.047411710 -0.000060055 -0.016185328 0.038917255 -0.000000747 -0.015904608 -0.001527342 0.000100130 0.002064613 -0.005185336 -0.000037056 -0.009445040 -0.022446593 -0.000004101 0.008871712 -0.010383980 0.000000040 0.008299669 0.011448909 0.000041488 0.004789798 -0.025938473 0.000024946 -0.020061803 0.027073111 0.000001914 0.013633768 0.013383214 0.000000757 0.009161548 -0.005575222 0.000007796 0.018748932 0.002910217 0.000001471 0.010804997 -0.011256325 -0.000069210 -0.020331134 -0.018422563 0.000011201 -0.011939543 0.018422171 -0.000034414 -0.002113955 -0.004128631 0.000005101 0.003927165 0.002297656 0.000002659 -0.003461222 0.004957505 -0.000008151 -0.004503733 -0.003021117 0.000001520 0.002837920 0.002926224 0.000003145 0.004292382 -0.006740862 -0.000002119 0.010451737 -0.013178443 0.000000255 0.047411710 0.013333537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -816.026717523649 -816.027306044663 -0.000588521014 -816.027191617998 0.000114426664 -816.027323659903 -0.000132041905 -816.027331582039 -0.000007922136 -816.027335606789 -0.000004024750 -816.027391199234 -0.000055592445 -816.027391379605 -0.000000180371 -816.027391285546 0.000000094059 -816.027391438551 -0.000000153004 -816.027391443186 -0.000000004636 -816.027391445380 -0.000000002194 -816.027391445541 -0.000000000161 -816.027391445579 -0.000000000038 -816.027391445587 -0.000000000007 -816.027391446 15 8.124172474476e+02 -4.072977339614e+03 1.361089474067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.865388 -18.815057 -18.799199 -18.796826 -14.216087 -10.028297 -9.997173 -9.994294 -9.955667 -9.953242 -9.948807 -9.948585 -9.943222 -9.941682 -9.940060 -9.939012 -9.927538 -1.110766 -1.057248 -0.993914 -0.951735 -0.828522 -0.782997 -0.781962 -0.746417 -0.707927 -0.701830 -0.655893 -0.604049 -0.598160 -0.562897 -0.551658 -0.528800 -0.510513 -0.487247 -0.479522 -0.467880 -0.458183 -0.450253 -0.432193 -0.424383 -0.416703 -0.406367 -0.405006 -0.385625 -0.380853 -0.368280 -0.355788 -0.346331 -0.334792 -0.318943 -0.308318 -0.286103 -0.267159 -0.263069 -0.256394 -0.237330 -0.230734 -0.212137 -0.142892 -0.092631 -0.059781 -0.044757 -0.005809 0.012037 0.032657 0.035436 0.063975 0.072155 0.082487 0.097733 0.104797 0.114251 0.123222 0.131736 0.136909 0.144255 0.156163 0.170523 0.184734 0.196972 0.204007 0.212103 0.222335 0.230961 0.241551 0.254351 0.259120 0.271720 0.274979 0.287434 0.297111 0.299447 0.299684 0.310405 0.316779 0.327049 0.337174 0.343493 0.350935 0.358023 0.360708 0.373116 0.376850 0.383068 0.387605 0.393193 0.402164 0.408803 0.409597 0.419604 0.435820 0.449936 0.466912 0.467370 0.491111 0.517074 0.529566 0.544267 0.548216 0.558933 0.560926 0.579242 0.586284 0.613812 0.629277 0.639329 0.649329 0.651789 0.673371 0.680450 0.713018 0.722187 0.726544 0.728642 0.759615 0.768634 0.771984 0.802689 0.816731 0.843783 0.872926 0.881900 0.912328 0.935691 0.947152 0.947665 0.969481 0.982439 1.002817 1.032015 1.044776 1.078993 1.125536 1.145232 1.160939 1.178511 1.212303 1.278063 1.314855 1.362046 1.397130 1.420685 1.566343 1.700236 1.732563 1.737805 22.215254 22.421784 22.431902 22.532346 22.542576 22.569048 22.612530 22.673109 22.679230 22.717167 22.732814 22.772288 31.340794 41.451277 41.489638 41.498210 41.550115 29.115357 29.116823 29.116945 29.117233 22.046767 15.954369 15.953276 15.956951 15.953544 15.952012 15.953763 15.953343 15.954270 15.954885 15.954381 15.954440 15.953043 2.456652 2.514523 2.581471 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13241 0.85920 0.96202 0.89277 1.07252 1.10043 1.24115 0.23791 0.25821 0.44341 1.13230 0.85944 0.94900 0.89807 1.02757 1.11283 1.31473 0.28830 0.31471 0.52889 1.13278 0.85882 0.99174 0.93424 1.34617 0.87257 1.06067 0.44805 0.19111 0.38101 1.13279 0.85878 0.99452 0.93451 1.13640 1.09813 1.04131 0.32643 0.30073 0.36965 1.15960 0.83054 0.88967 0.63415 0.98626 0.95597 0.98747 0.16093 0.03585 0.31224 1.17427 0.81386 0.74994 0.45140 0.92945 0.89548 0.81330 -0.14081 -0.07996 0.24543 1.17429 0.81380 0.74863 0.47622 0.90219 0.91948 0.80035 -0.15922 -0.19361 0.20770 1.17435 0.81382 0.75365 0.45735 0.92137 0.91018 0.77403 -0.17200 -0.28300 0.21266 1.17439 0.81382 0.77193 0.35591 0.73323 0.97684 0.83994 0.01235 -0.03300 0.19959 1.17431 0.81405 0.74923 0.56373 0.88288 0.97098 0.77938 0.07457 0.19532 0.21934 1.17440 0.81402 0.75443 0.57681 0.92886 0.92616 0.74755 0.15464 0.10575 0.24325 1.17433 0.81411 0.74888 0.55507 0.92356 0.93522 0.77729 0.05888 0.13632 0.23481 1.17436 0.81401 0.75160 0.54682 0.92571 0.93223 0.75953 0.10050 0.11948 0.23642 1.17429 0.81400 0.74494 0.58721 0.92086 0.92758 0.79190 0.13660 0.22699 0.24979 1.17435 0.81401 0.77697 0.26986 0.85420 0.76285 0.92004 -0.05901 0.01692 0.20503 1.17434 0.81410 0.74563 0.55228 0.92178 0.91422 0.79257 0.10733 0.11265 0.26768 1.17446 0.81402 0.77490 0.32079 0.75850 0.96579 0.80402 -0.01333 -0.09902 0.19786 0.50517 0.19990 0.51404 0.23262 0.50950 0.22177 0.51562 0.24385 0.51041 0.21963 0.51259 0.25825 0.48355 0.15573 Mulliken charges: 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 O O O O N C C C C C C C C C C C C H H H H H H H -0.200043 -0.425848 -0.217177 -0.193258 0.047325 0.147649 0.310155 0.437588 0.155000 -0.423814 -0.425861 -0.358472 -0.360664 -0.574144 0.264799 -0.402589 0.302003 0.294930 0.253336 0.268728 0.240526 0.269959 0.229156 0.360717 0.00000 2.92749282e+00 -3.85814117e-01 -4.34454453e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4409 -0.9806 -0.0011 7.5053 -121.1814 -82.8470 -99.3209 -12.4121 0.0065 0.0006 -20.0649 18.2694 1.7956 -12.4121 0.0065 0.0006 202.7382 14.8343 0.0145 56.0516 -39.6341 -0.0195 -18.2267 0.2112 0.0028 -0.0056 -5832.7167 -923.7516 -101.0096 -429.9539 0.1754 -76.1848 0.0123 0.0158 0.0136 -937.8916 -876.6922 -211.2340 0.0155 0.0129 5.3908 0 -816.0273914 4.121E-9 9.999E-5 -14.9177992,13.5828371,1.3349622,-9.2280569,0.0047991,0.0004449 C01 [X(C12H7N1O4)] 2.9274928 -0.3858141 -0.0004345 @ -0.000380192 0.000203376 -0.000009398 0.000119296 0.000067287 0.000000466 0.000031509 -0.000145038 -0.000055541 0.000089742 -0.000088345 -0.000055380 -0.000225489 0.000282568 0.000155914 -0.000171607 0.000057368 0.000005686 0.000114198 -0.000024717 0.000002288 -0.000025331 -0.000018935 -0.000000041 0.000393642 -0.000129108 -0.000003576 -0.000007105 -0.000106772 -0.000013341 -0.000026307 0.000045555 0.000000378 -0.000014077 0.000097376 0.000001733 -0.000042145 -0.000071634 0.000000003 0.000091090 -0.000017020 -0.000000395 0.000146704 -0.000106665 -0.000028182 0.000022712 -0.000005298 0.000000126 -0.000130874 0.000013693 0.000000029 0.000005335 -0.000023790 0.000000050 0.000002079 0.000022261 -0.000000451 -0.000014931 0.000014408 0.000000234 -0.000001235 -0.000001888 -0.000000091 0.000018569 0.000019308 -0.000000127 0.000004703 -0.000049738 -0.000000015 -0.000000285 -0.000034251 -0.000000371 222.1326999999999 AuxInfo=1/0/N:11,16,13,12,14,10,8,17,7,6,9,15,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s7;s1s6;s6;s8;s9s11;s7;s8;s1s5s10;s13;s2s14s16;s10;s11;s12;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000055507 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H7NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:11,16,13,12,14,10,8,17,7,6,9,15,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s7;s1s6;s6;s8;s9s11;s7;s8;s1s5s10;s13;s2s14s16;s10;s11;s12;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8605.inp" -scrdir="/scratch/" chk=000055507-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 000055507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000393 0.000100 0.000868 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.508290e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.4432419510 184 436 184 59 59 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 24 24 24 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 0 0 0 222.1326999999999 AuxInfo=1/0/N:11,16,13,12,14,10,8,17,7,6,9,15,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s7;s1s6;s6;s8;s9s11;s7;s8;s1s5s10;s13;s2s14s16;s10;s11;s12;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.796326 0.000000 3.590477 9.658543 0.000000 2.714717 10.244288 2.301498 0.000000 2.431149 9.314397 1.300590 1.292241 0.000000 2.324928 5.682174 4.269294 4.563373 3.676082 0.000000 3.672823 4.244096 5.553491 6.003683 5.084711 1.440498 0.000000 4.197352 3.710666 6.736621 6.806109 6.076379 2.467384 1.450368 0.000000 1.408210 6.439916 4.541194 4.089054 3.581397 1.420085 2.467845 2.797428 0.000000 2.321914 6.810131 2.898455 3.678773 2.559139 1.440045 2.655263 3.879949 2.289908 0.000000 3.720280 4.886220 6.858653 6.434893 5.963377 2.839424 2.513624 1.447533 2.386489 4.239706 0.000000 2.501203 6.160721 5.920124 5.186709 4.882762 2.509083 2.928017 2.491625 1.413813 3.659279 1.395983 0.000000 4.851343 3.743131 5.977483 6.883218 5.802212 2.526973 1.424678 2.477902 3.799287 3.243074 3.805032 4.351637 0.000000 5.623094 2.392798 8.012360 8.215759 7.438671 3.774885 2.481809 1.426119 4.223395 5.117872 2.493988 3.783145 2.839228 0.000000 1.405686 7.932334 2.320978 2.350024 1.435522 2.260834 3.689362 4.640963 2.225794 1.388682 4.577243 3.599408 4.535789 6.007933 0.000000 6.102912 2.478353 7.367938 8.256178 7.195442 3.796334 2.455950 2.847670 4.921926 4.637079 4.295201 5.177629 1.398704 2.457926 5.906166 0.000000 6.422892 1.402519 8.279845 8.844093 7.913095 4.281104 2.842105 2.451406 5.087819 5.417257 3.774796 4.942428 2.447655 1.400158 6.529854 1.429197 0.000000 3.358482 6.981626 2.776257 4.199268 2.938254 2.286557 3.138270 4.524853 3.353461 1.086794 5.120963 4.688123 3.249959 5.601039 2.198349 4.620958 5.637962 0.000000 4.640936 4.965414 7.911471 7.340854 6.966579 3.934566 3.491370 2.188937 3.390097 5.332979 1.095422 2.157213 4.664878 2.699451 5.610163 4.908890 4.094999 6.214400 0.000000 2.793677 7.071165 6.378759 5.251910 5.215936 3.491241 4.020131 3.493027 2.189710 4.471383 2.186154 1.092393 5.443975 4.678386 4.112012 6.246791 5.921294 5.542078 2.521567 0.000000 4.983214 4.632760 5.400357 6.638566 5.452776 2.777804 2.184617 3.472642 4.184722 2.974046 4.693217 5.011036 1.095092 3.934281 4.357788 2.159306 3.439094 2.626066 5.630762 6.085766 0.000000 6.268221 2.590601 8.928549 8.938469 8.262067 4.659935 3.481199 2.195455 4.862632 6.057191 2.733459 4.126612 3.933219 1.094216 6.826845 3.443124 2.155818 6.619305 2.478275 4.842456 5.028192 0.000000 7.015861 2.734147 7.886779 9.003102 7.871671 4.690994 3.450086 3.945008 5.910049 5.329649 5.392540 6.253150 2.168230 3.447682 6.667703 1.097381 2.194284 5.110833 5.986940 7.328978 2.488148 4.341070 0.000000 8.362135 0.989071 9.904723 10.691417 9.684345 6.145790 4.714292 4.436232 7.054222 7.136413 5.712619 6.923897 3.927799 3.235717 8.349641 2.539703 1.989040 7.160515 5.884765 7.882638 4.645223 3.563154 2.372045 0.000000 C12H7NO4 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 0 0 0 222.1326999999999 AuxInfo=1/0/N:11,16,13,12,14,10,8,17,7,6,9,15,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s7;s1s6;s6;s8;s9s11;s7;s8;s1s5s10;s13;s2s14s16;s10;s11;s12;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3579887 0.2336679 0.1993636 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= 6786 NPrTT= 35889 LenC2= 5981 LenP2D= 20489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.15D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -815.638963129337 -815.682844311305 -0.043881181969 -812.873047378413 2.809796932892 -815.652326071823 -2.779278693410 -815.854419272319 -0.202093200496 -815.779544107596 0.074875164724 -815.896885687025 -0.117341579430 -816.019804783171 -0.122919096146 -816.022755752557 -0.002950969386 -816.027158522528 -0.004402769971 -816.027325695675 -0.000167173147 -816.027335296072 -0.000009600396 -816.027338528351 -0.000003232279 -816.027390465099 -0.000051936748 -816.027389353186 0.000001111913 -816.027390888403 -0.000001535218 -816.027390778112 0.000000110291 -816.027390923582 -0.000000145470 -816.027390957062 -0.000000033480 -816.027390958458 -0.000000001396 -816.027390958524 -0.000000000066 -816.027390958558 -0.000000000034 -816.027390959 22 8.124172512292e+02 -4.072977368993e+03 1.361089484854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021770. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.83D-15 1.33D-09 XBig12= 1.65D+03 2.82D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.83D-15 1.33D-09 XBig12= 6.72D+02 8.17D+00. 72 vectors produced by pass 2 Test12= 9.83D-15 1.33D-09 XBig12= 3.01D+00 2.06D-01. 72 vectors produced by pass 3 Test12= 9.83D-15 1.33D-09 XBig12= 4.45D-03 7.81D-03. 68 vectors produced by pass 4 Test12= 9.83D-15 1.33D-09 XBig12= 1.25D-06 1.12D-04. 20 vectors produced by pass 5 Test12= 9.83D-15 1.33D-09 XBig12= 1.81D-10 2.20D-06. 2 vectors produced by pass 6 Test12= 9.83D-15 1.33D-09 XBig12= 3.27D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 378 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.293 -1.472 169.612 -0.005 0.002 56.689 740.364 -10.219 453.907 -0.017 0.005 84.250 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1261.100S 2017-05-25T05:53:39.000+02:00 -18.86539 -18.81506 -18.79920 -18.79683 -14.21609 -10.02830 -9.99717 -9.99429 -9.95567 -9.95324 -9.94881 -9.94858 -9.94322 -9.94168 -9.94006 -9.93901 -9.92754 -1.11077 -1.05725 -0.99391 -0.95174 -0.82852 -0.78300 -0.78196 -0.74642 -0.70793 -0.70183 -0.65589 -0.60405 -0.59816 -0.56290 -0.55166 -0.52880 -0.51051 -0.48725 -0.47952 -0.46788 -0.45818 -0.45025 -0.43219 -0.42438 -0.41670 -0.40637 -0.40501 -0.38562 -0.38085 -0.36828 -0.35579 -0.34633 -0.33479 -0.31894 -0.30832 -0.28610 -0.26716 -0.26307 -0.25639 -0.23733 -0.23073 -0.21214 -0.14289 -0.09263 -0.05978 -0.04476 -0.00581 0.01204 0.03266 0.03544 0.06398 0.07216 0.08249 0.09773 0.10480 0.11425 0.12322 0.13174 0.13691 0.14426 0.15616 0.17052 0.18473 0.19697 0.20401 0.21210 0.22234 0.23096 0.24155 0.25435 0.25912 0.27172 0.27498 0.28743 0.29711 0.29945 0.29968 0.31041 0.31678 0.32705 0.33717 0.34349 0.35094 0.35802 0.36071 0.37312 0.37685 0.38307 0.38760 0.39319 0.40216 0.40880 0.40960 0.41960 0.43582 0.44994 0.46691 0.46737 0.49111 0.51707 0.52957 0.54427 0.54822 0.55893 0.56093 0.57924 0.58628 0.61381 0.62928 0.63933 0.64933 0.65179 0.67337 0.68045 0.71302 0.72219 0.72654 0.72864 0.75961 0.76863 0.77198 0.80269 0.81673 0.84378 0.87293 0.88190 0.91233 0.93569 0.94715 0.94767 0.96948 0.98244 1.00282 1.03202 1.04478 1.07899 1.12554 1.14523 1.16094 1.17851 1.21230 1.27806 1.31485 1.36205 1.39713 1.42068 1.56634 1.70024 1.73256 1.73781 22.21525 22.42178 22.43190 22.53235 22.54258 22.56905 22.61253 22.67311 22.67923 22.71717 22.73281 22.77229 31.34079 41.45128 41.48964 41.49821 41.55011 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 22 23 24 O O O O N C C C C C C C C C C C C H H H H H H H -0.200042 -0.425848 -0.217178 -0.193257 0.047325 0.147650 0.310155 0.437592 0.154993 -0.423812 -0.425861 -0.358470 -0.360669 -0.574146 0.264801 -0.402590 0.302006 0.294929 0.253337 0.268728 0.240527 0.269960 0.229156 0.360716 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N C C C C C C C C C C C C -0.200042 -0.065132 -0.217178 -0.193257 0.047325 0.147650 0.310155 0.437592 0.154993 -0.128884 -0.172524 -0.089742 -0.120141 -0.304186 0.264801 -0.173434 0.302006 0.00000 -2.92851871e+00 -3.77938110e-01 4.33770013e-04 3.16292870e+02 -1.47184282e+00 1.69612256e+02 -5.18864556e-03 2.17169127e-03 5.66894463e+01 -6.9970 -3.6703 -0.0009 -0.0008 0.0009 4.8209 53.9886 65.8350 113.2478 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.9874 65.8345 113.2465 124.5481 154.0100 229.2133 236.3072 270.8096 283.8954 348.0020 375.6863 382.9515 423.0792 430.4465 466.2927 510.6495 511.1524 556.3361 560.6154 606.0639 611.8602 651.2647 678.5414 691.1678 713.1373 751.3830 776.2652 810.5830 815.4785 824.6504 876.6990 895.8888 908.5346 934.1504 944.1849 962.8093 968.9017 1069.3277 1100.9376 1144.9815 1146.2730 1170.4138 1193.0681 1207.1598 1234.4842 1262.9641 1277.4418 1289.9561 1350.9729 1382.2573 1404.4736 1428.3234 1458.6079 1466.7812 1519.3595 1544.1358 1583.9066 1596.5930 1648.1916 3120.7989 3146.6450 3152.3579 3162.5825 3184.6630 3249.0729 3586.9352 10.6117 8.5100 9.3209 8.4653 4.3159 7.8529 5.6503 5.2137 10.0806 1.1558 5.8844 4.9925 3.1929 10.4349 4.7721 3.4264 6.5274 6.1024 4.9193 3.3987 7.7831 7.2712 7.2724 3.9758 7.6334 9.3484 2.5242 1.4313 1.8155 5.3388 1.4641 1.6603 8.6719 3.1846 1.3645 5.1509 1.3782 2.1689 3.7465 1.3439 1.4250 1.5889 1.5452 4.5264 2.0667 2.8298 4.9620 1.9115 13.4972 3.2639 3.4959 3.6749 3.5087 7.2886 6.6233 5.5652 7.9066 6.6919 6.7930 1.0886 1.0898 1.0960 1.0926 1.0967 1.0990 1.0663 0.0182 0.0217 0.0704 0.0774 0.0603 0.2431 0.1859 0.2253 0.4787 0.0825 0.4893 0.4314 0.3367 1.1391 0.6113 0.5264 1.0048 1.1128 0.9109 0.7355 1.7167 1.8171 1.9728 1.1190 2.2873 3.1097 0.8962 0.5541 0.7113 2.1391 0.6630 0.7852 4.2174 1.6374 0.7167 2.8133 0.7623 1.4612 2.6755 1.0380 1.1031 1.2824 1.2959 3.8863 1.8557 2.6595 4.7708 1.8740 14.5141 3.6742 4.0629 4.4172 4.3982 9.2390 9.0084 7.8182 11.6869 10.0505 10.8724 6.2468 6.3573 6.4167 6.4389 6.5533 6.8352 8.0828 0.6259 0.8526 1.6068 0.8921 0.4019 2.6108 2.5345 11.7462 1.8754 142.2687 14.7888 5.2360 3.1109 0.2324 0.0302 6.0712 1.2696 2.9812 2.5895 1.7054 21.1456 3.3010 4.1003 12.8717 11.0636 8.9311 0.0212 68.2673 12.8105 10.7646 20.2238 49.5443 10.7615 58.1538 0.8805 6.2544 1.2319 56.2960 40.0865 58.9278 194.2119 106.1238 55.2816 334.3959 18.8803 14.9539 259.9757 2.5406 140.8856 6.7636 16.6567 7.1954 57.9113 52.6566 47.0674 145.5741 9.1628 45.6571 68.3076 11.7173 4.1686 10.7413 3.9216 3.0182 3.3918 72.1161 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 0.35 0.00 0.00 -0.13 0.00 0.00 0.56 0.00 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.18 0.00 0.00 -0.09 0.00 0.00 -0.15 0.00 0.00 -0.19 0.00 0.00 -0.10 0.00 0.00 -0.12 0.00 0.00 -0.17 0.00 0.00 0.07 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 -0.21 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 -0.26 0.00 0.00 0.16 0.00 0.00 0.01 0.00 0.00 0.38 0.00 0.00 -0.03 0.00 0.00 0.20 0.00 0.00 0.49 0.00 0.00 -0.24 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 0.10 0.00 0.00 0.05 0.00 0.00 -0.28 0.00 0.00 0.13 0.00 0.00 -0.04 0.00 0.00 -0.19 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 0.22 0.00 0.00 0.11 0.00 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