Gaussian 09 GINC-KIMIK2023 CBGUSER 000299355 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 184.10789999999997 0 1 AuxInfo=1/0/N:7,13,11,14,12,6,9,8,10,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1,14.1/rA:24OO1O1NN2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s2s4;s8;s1s3s6;s9;s5s9;s11;s5s13;s6;s4;s7;s7;s7;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28068.inp" -scrdir="/scratch/" chk=000299355.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000299355 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 11 11 12 13 13 14 10 24 8 10 6 8 16 12 14 7 10 15 17 18 19 9 11 12 13 20 21 14 22 23 1.3702 0.9961 1.217 1.2067 1.4741 1.4029 1.0174 1.3554 1.3598 1.5259 1.5356 1.1341 1.0999 1.0994 1.0974 1.4917 1.4008 1.4109 1.3967 1.0923 1.0994 1.4051 1.0882 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 8 12 4 4 4 7 7 10 6 6 6 17 17 18 2 2 4 8 8 11 1 1 3 9 9 13 5 5 9 11 11 14 5 5 13 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 8 16 16 14 7 10 15 10 15 15 17 18 19 18 19 19 4 9 9 11 12 12 3 6 6 13 20 20 9 21 21 14 22 22 13 23 23 113.0884 120.9338 116.8339 122.2252 118.2909 111.9003 107.5224 109.2351 108.6651 110.2735 109.1695 110.7648 111.0875 112.8833 107.0276 107.1804 107.6265 120.9005 124.6126 114.4781 122.0819 118.9219 118.9478 120.7605 109.3589 129.8779 119.0242 120.6331 120.3397 122.2454 116.6534 121.1007 118.7718 120.7338 120.4937 122.7079 115.8921 121.3997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 8 8 8 16 16 16 6 6 16 16 14 14 12 12 4 4 4 10 10 10 15 15 15 4 4 7 7 15 15 2 2 4 4 8 8 12 12 8 8 11 11 9 9 20 20 11 11 22 22 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 10 6 6 6 6 6 6 8 8 8 8 12 12 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 6 7 10 15 7 10 15 2 9 2 9 9 21 13 23 17 18 19 17 18 19 17 18 19 1 3 1 3 1 3 11 12 11 12 13 20 13 20 5 21 5 21 14 22 14 22 5 23 5 23 0.3569 179.8178 123.8189 -116.9301 1.4206 -57.1275 62.1234 -179.5258 -3.2653 177.7641 177.7331 -1.2376 -0.8769 178.8631 -0.008 -179.7933 -60.246 -179.0532 59.9474 -178.821 62.3717 -58.6276 61.5579 -57.2493 -178.2487 148.1397 -32.4639 -90.5608 88.8355 29.7467 -150.8569 128.2118 -49.2315 -52.8613 129.6953 -178.3705 1.0088 -0.9278 178.4515 178.8815 -0.8471 1.3569 -178.3717 0.1008 179.8069 -179.2804 0.4258 0.3911 -179.8352 -179.3158 0.4579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 144 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= 5460 NPrTT= 28290 LenC2= 4958 LenP2D= 16920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.48D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00334 0.00420 0.00513 0.01144 0.01661 0.01724 0.01954 0.02029 0.02060 0.02081 0.02089 0.02106 0.02214 0.02352 0.03934 0.04688 0.04819 0.05336 0.05664 0.05908 0.06760 0.15424 0.15585 0.15707 0.15904 0.16001 0.16003 0.16032 0.16078 0.16310 0.17462 0.18410 0.22006 0.22768 0.23056 0.23420 0.24271 0.24662 0.25717 0.26047 0.26902 0.29440 0.29982 0.30938 0.32896 0.33725 0.33737 0.33795 0.33951 0.34028 0.34557 0.35042 0.35967 0.40999 0.43360 0.44732 0.44998 0.45611 0.46103 0.48412 0.51559 0.51900 0.52972 0.85619 0.99282 RFO step: Lambda=-2.50668309D-07. 1 2 3 0.00170179 0.00000155 0.00000000 0.00000103 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.62476 1.88124 2.40712 2.36916 2.77327 2.61228 1.93432 2.57655 2.58474 2.93884 2.88038 2.09094 2.08201 2.08376 2.08607 2.84621 2.68039 2.68485 2.66733 2.07191 2.06877 2.67211 2.06781 2.07101 1.91911 2.11328 2.03215 2.13766 2.04598 1.97011 1.87140 1.89794 1.93649 1.88082 1.90626 1.88850 1.92514 1.93500 1.90419 1.90484 1.90579 2.12137 2.12725 2.03456 2.17114 2.05475 2.05701 2.14657 1.94843 2.18799 2.07783 2.12059 2.08430 2.16114 2.04221 2.07981 2.07254 2.11210 2.09850 2.15178 2.02118 2.11020 -0.00554 3.11575 1.34359 -2.80172 -0.74259 -1.81197 0.32590 2.38502 -0.05409 3.09335 3.10233 -0.03341 -0.00684 3.12735 -0.00423 -3.13798 -1.04052 -3.12222 1.04779 -3.14153 1.05995 -1.05322 1.05552 -1.02618 -3.13936 2.98313 -0.17935 -1.14142 1.97929 0.92943 -2.23305 2.79271 -0.32239 -0.35476 2.81332 -3.12690 -0.01826 -0.01183 3.09681 3.13178 -0.00226 0.01491 -3.11913 0.00188 3.13299 -3.10745 0.02366 0.00662 3.13998 -3.12458 0.00878 0.00011 -0.00001 0.00001 -0.00009 0.00002 0.00009 0.00002 -0.00005 0.00000 -0.00004 0.00008 0.00003 -0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 0.00002 -0.00004 -0.00001 0.00002 0.00009 -0.00001 -0.00005 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00002 0.00006 -0.00008 -0.00010 0.00010 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00004 0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00006 0.00000 -0.00005 0.00003 -0.00003 0.00000 0.00001 0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00005 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00007 0.00007 -0.00005 0.00000 0.00002 0.00001 0.00009 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00010 0.00000 0.00010 0.00004 0.00012 -0.00016 -0.00004 -0.00003 -0.00004 0.00003 0.00007 0.00000 0.00001 0.00003 -0.00005 -0.00006 0.00008 -0.00002 0.00002 0.00006 -0.00008 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00010 -0.00016 -0.00010 -0.00012 -0.00025 -0.00010 -0.00012 -0.00025 -0.00007 0.00057 -0.00007 0.00058 -0.00011 -0.00002 0.00008 0.00012 0.00001 0.00000 0.00005 0.00005 0.00005 0.00009 0.00015 0.00014 0.00019 -0.00066 -0.00073 -0.00077 -0.00083 -0.00070 -0.00076 0.00022 0.00031 -0.00043 -0.00035 0.00011 0.00020 0.00002 0.00012 -0.00002 -0.00011 0.00006 -0.00003 -0.00005 -0.00005 -0.00014 -0.00014 0.00000 -0.00004 -0.00001 -0.00004 0.00010 -0.00004 -0.00004 -0.00014 0.00001 0.00028 0.00001 -0.00009 -0.00001 -0.00001 0.00012 0.00017 -0.00003 -0.00005 0.00001 -0.00028 0.00002 0.00005 -0.00003 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00005 0.00034 -0.00031 0.00008 0.00016 0.00007 -0.00013 0.00055 -0.00031 -0.00038 0.00004 -0.00012 -0.00001 0.00024 -0.00011 -0.00004 0.00008 0.00022 -0.00029 -0.00040 0.00036 0.00004 -0.00009 0.00000 0.00011 -0.00001 -0.00035 0.00035 -0.00009 0.00000 0.00010 -0.00002 0.00006 -0.00003 -0.00001 0.00000 0.00001 0.00052 0.00093 -0.00006 0.00079 0.00031 -0.00137 -0.00052 -0.00100 -0.00010 -0.00025 0.00128 0.00113 -0.00009 0.00058 -0.00042 0.00016 -0.00059 -0.00083 -0.00070 -0.00119 -0.00143 -0.00130 -0.00086 -0.00110 -0.00097 0.00021 0.00063 0.00081 0.00123 0.00053 0.00095 -0.00249 -0.00250 -0.00234 -0.00235 -0.00025 -0.00036 -0.00024 -0.00035 0.00042 -0.00026 0.00042 -0.00026 -0.00023 0.00000 -0.00011 0.00012 0.00058 -0.00003 0.00036 -0.00025 0.00014 -0.00003 -0.00004 -0.00012 0.00003 0.00027 0.00003 -0.00010 0.00000 -0.00008 0.00018 0.00013 -0.00003 -0.00003 0.00001 -0.00019 0.00004 0.00006 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00005 0.00032 -0.00029 0.00007 0.00006 0.00007 -0.00003 0.00059 -0.00019 -0.00054 0.00000 -0.00015 -0.00005 0.00027 -0.00003 -0.00004 0.00009 0.00025 -0.00035 -0.00046 0.00043 0.00002 -0.00007 0.00006 0.00002 0.00000 -0.00037 0.00037 -0.00007 -0.00005 0.00012 -0.00003 0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00042 0.00077 -0.00016 0.00067 0.00006 -0.00147 -0.00064 -0.00125 -0.00018 0.00032 0.00121 0.00171 -0.00020 0.00055 -0.00034 0.00028 -0.00058 -0.00083 -0.00065 -0.00114 -0.00138 -0.00121 -0.00071 -0.00096 -0.00078 -0.00045 -0.00010 0.00004 0.00040 -0.00017 0.00019 -0.00228 -0.00220 -0.00278 -0.00270 -0.00014 -0.00016 -0.00022 -0.00023 0.00040 -0.00037 0.00048 -0.00029 -0.00027 -0.00005 -0.00025 -0.00002 0.00058 -0.00007 0.00035 -0.00030 2.62490 1.88121 2.40708 2.36904 2.77330 2.61255 1.93435 2.57645 2.58474 2.93876 2.88057 2.09107 2.08198 2.08373 2.08609 2.84601 2.68043 2.68491 2.66732 2.07192 2.06879 2.67213 2.06781 2.07100 1.91908 2.11324 2.03247 2.13737 2.04605 1.97017 1.87147 1.89790 1.93708 1.88063 1.90572 1.88850 1.92499 1.93495 1.90446 1.90480 1.90575 2.12146 2.12750 2.03421 2.17068 2.05519 2.05703 2.14649 1.94849 2.18801 2.07783 2.12022 2.08467 2.16107 2.04216 2.07993 2.07251 2.11216 2.09847 2.15178 2.02118 2.11019 -0.00512 3.11651 1.34343 -2.80105 -0.74254 -1.81344 0.32526 2.38377 -0.05427 3.09368 3.10354 -0.03170 -0.00704 3.12790 -0.00457 -3.13770 -1.04110 -3.12305 1.04714 3.14052 1.05857 -1.05443 1.05481 -1.02714 -3.14014 2.98269 -0.17944 -1.14137 1.97969 0.92926 -2.23286 2.79044 -0.32459 -0.35754 2.81063 -3.12704 -0.01842 -0.01205 3.09657 3.13218 -0.00263 0.01539 -3.11942 0.00160 3.13295 -3.10770 0.02364 0.00720 3.13991 -3.12423 0.00848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000032 0.007297 0.001702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.149360e-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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 11 11 12 13 13 14 10 24 8 10 6 8 16 12 14 7 10 15 17 18 19 9 11 12 13 20 21 14 22 23 1.389 0.9955 1.2738 1.2537 1.4676 1.3824 1.0236 1.3635 1.3678 1.5552 1.5242 1.1065 1.1018 1.1027 1.1039 1.5061 1.4184 1.4208 1.4115 1.0964 1.0947 1.414 1.0942 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 10 6 6 8 12 4 4 4 7 7 10 6 6 6 17 17 18 2 2 4 8 8 11 1 1 3 9 9 13 5 5 9 11 11 14 5 5 13 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 8 16 16 14 7 10 15 10 15 15 17 18 19 18 19 19 4 9 9 11 12 12 3 6 6 13 20 20 9 21 21 14 22 22 13 23 23 109.9567 121.0822 116.4339 122.4788 117.2258 112.8791 107.2234 108.7437 110.9525 107.7632 109.2204 108.2029 110.3025 110.8672 109.102 109.1391 109.1936 121.5454 121.8823 116.5715 124.3969 117.7287 117.8578 122.9891 111.6369 125.3626 119.0508 121.5008 119.4218 123.8244 117.0101 119.1641 118.7477 121.0145 120.235 123.2881 115.8049 120.9055 -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 = 0.0001|-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 = -0.0001|-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 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 24 24 8 8 8 16 16 16 6 6 16 16 14 14 12 12 4 4 4 10 10 10 15 15 15 4 4 7 7 15 15 2 2 4 4 8 8 12 12 8 8 11 11 9 9 20 20 11 11 22 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 10 10 6 6 6 6 6 6 8 8 8 8 12 12 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 6 7 10 15 7 10 15 2 9 2 9 9 21 13 23 17 18 19 17 18 19 17 18 19 1 3 1 3 1 3 11 12 11 12 13 20 13 20 5 21 5 21 14 22 14 22 5 23 5 -0.3174 178.519 76.9822 -160.5269 -42.5475 -103.8184 18.6725 136.6519 -3.0994 177.2361 177.7505 -1.914 -0.3919 179.1839 -0.2425 -179.7932 -59.6172 -178.8899 60.034 180.0036 60.7308 -60.3453 60.4769 -58.7959 -179.872 170.921 -10.2757 -65.3983 113.4049 53.2524 -127.9444 160.0105 -18.4716 -20.3262 161.1916 -179.1581 -1.0465 -0.6778 177.4339 179.4379 -0.1293 0.8545 -178.7127 0.1075 179.5073 -178.044 1.3558 0.3794 179.9079 -179.0252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 0 184.10789999999997 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13231 0.85942 0.95230 0.87060 1.08826 1.19469 1.18328 0.30227 0.40719 0.41598 1.13243 0.85925 0.97136 0.83907 1.29265 1.04692 1.07419 0.42590 0.28071 0.29320 1.13246 0.85922 0.97548 0.82254 1.21451 1.09017 1.10693 0.42207 0.19833 0.38366 1.15918 0.83117 0.82390 0.71705 0.94675 1.09618 1.06394 0.12976 0.35590 0.28270 1.15977 0.83034 0.89309 0.73045 1.07177 1.03441 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4.8112 -2.0135 -2.7977 -9.1421 -0.9258 -6.5881 -84.4035 3.3674 -9.8151 19.1634 -47.8919 14.2019 -13.1817 -6.5639 -4.3721 17.4254 -3424.3174 -642.1959 -317.2007 -4.6855 -124.9595 18.9475 -10.5844 -30.7260 -1.3520 -703.2571 -651.3935 -171.9981 -47.9511 -21.4882 43.7762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:7,13,11,14,12,6,9,8,10,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1,14.1/rA:24OO1O1NN2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s2s4;s8;s1s3s6;s9;s5s9;s11;s5s13;s6;s4;s7;s7;s7;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.113524 0.000000 2.323199 4.910108 0.000000 3.648486 2.318600 2.719490 0.000000 8.518043 4.225579 7.243544 4.892528 0.000000 2.411173 2.812354 2.471230 1.467552 6.232704 0.000000 2.989313 3.255959 3.493925 2.519306 6.780260 1.555166 0.000000 4.822275 1.273792 4.072666 1.382359 3.791797 2.481796 3.232850 0.000000 6.068493 2.432624 4.857555 2.458057 2.456456 3.833212 4.588777 1.506148 0.000000 1.388962 4.252544 1.253706 2.408667 7.268588 1.524234 2.537152 3.701552 4.817030 0.000000 6.340397 3.714933 4.679944 2.957155 2.845158 4.408476 5.354821 2.587288 1.418401 4.997433 0.000000 7.307772 2.869965 6.246199 3.716594 1.363451 4.972180 5.492490 2.505665 1.420761 6.115979 2.431821 0.000000 7.727820 4.855986 5.957367 4.355753 2.448126 5.814128 6.694724 3.855345 2.438954 6.374974 1.411488 2.767817 0.000000 8.674643 5.015622 7.095015 5.115262 1.367784 6.555553 7.269276 4.282139 2.780322 7.351119 2.431379 2.331570 1.414022 0.000000 2.628204 2.603749 3.206862 2.102755 6.420383 1.106477 2.166284 2.665879 4.098468 2.158241 4.810841 5.119281 6.200556 6.849331 0.000000 3.840985 3.247958 2.270659 1.023599 5.010909 2.130470 3.148090 2.116205 2.650474 2.463694 2.642312 4.020796 3.994632 4.968179 2.920202 0.000000 3.969797 2.665078 4.404605 2.755450 6.285651 2.168611 1.101751 2.971536 4.318360 3.475090 5.323990 4.972363 6.593333 6.959059 2.474383 3.559454 0.000000 2.698061 4.061069 3.903126 3.462007 7.821771 2.196465 1.102676 4.200253 5.616695 2.796549 6.376874 6.509689 7.740453 8.333562 2.495567 4.070232 1.795798 0.000000 3.394523 3.920500 3.449875 2.800713 6.892375 2.204579 1.103901 3.640125 4.776282 2.802585 5.382710 5.700783 6.654479 7.276992 3.094141 3.125683 1.797209 1.798571 0.000000 5.682219 4.086461 3.821855 2.713741 3.940977 4.060197 5.163912 2.858846 2.199804 4.331116 1.096410 3.442071 2.171371 3.425385 4.545942 2.111044 5.357624 6.120070 5.151495 0.000000 7.441382 2.542680 6.696687 4.016395 2.100765 5.052753 5.367964 2.681698 2.175529 6.368759 3.425241 1.094743 3.862393 3.314350 5.073260 4.540867 4.660918 6.317505 5.684188 4.354900 0.000000 8.192491 5.838112 6.235564 5.058053 3.426038 6.487095 7.439466 4.765372 3.440888 6.834614 2.186614 3.861290 1.094238 2.180613 6.924781 4.523157 7.452445 8.465726 7.327833 2.514053 4.955591 0.000000 9.738490 6.072826 8.087068 6.198253 2.092114 7.644635 8.343991 5.375889 3.875691 8.404170 3.434551 3.306038 2.189158 1.095929 7.941116 6.002958 8.020754 9.414740 8.314038 4.344669 4.185078 2.527938 0.000000 0.995508 6.019733 2.414143 4.367345 9.215054 3.283481 3.870557 5.618107 6.759821 1.965737 6.861660 8.060767 8.208657 9.255076 3.560408 4.368355 4.898474 3.565492 4.101610 6.087008 8.277478 8.561643 10.292240 0.000000 1.6415861 0.3231015 0.2797505 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= 158 158 158 158 158 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 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 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= 5460 NPrTT= 28290 LenC2= 4942 LenP2D= 16834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.38D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.998129329188 -682.889144364841 0.108984964348 -683.177112206321 -0.287967841480 -683.224058606140 -0.046946399819 -683.284580456475 -0.060521850336 -683.287194331467 -0.002613874992 -683.287647072829 -0.000452741362 -683.287733443926 -0.000086371097 -683.287743713873 -0.000010269948 -683.287766106344 -0.000022392471 -683.287765996068 0.000000110276 -683.287766304812 -0.000000308744 -683.287766340682 -0.000000035870 -683.287766358610 -0.000000017927 -683.287766360527 -0.000000001918 -683.287766360573 -0.000000000046 -683.287766360572 0.000000000001 -683.287766360596 -0.000000000024 -683.287766361 18 6.807328584286e+02 -3.284437435276e+03 1.076727828262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.90207621e-01 -1.04486155e+00 -8.16566082e-01 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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.020682545 0.015486071 0.016576466 -0.007686413 0.052291607 0.050741659 0.019951763 -0.062202093 -0.025385133 -0.002908355 0.006765763 0.003979547 0.008977574 0.007564128 -0.001326708 0.006067356 -0.002291255 0.011229514 -0.004495316 0.010640792 -0.008812086 -0.002956244 -0.045613975 -0.048423887 -0.003542037 0.008301467 0.000910139 -0.008681000 0.050790134 0.019210328 -0.007903573 -0.006896485 -0.001121639 0.002230322 0.003437108 0.001082395 0.006798514 -0.007708180 -0.000837045 0.005920053 -0.000419847 -0.001260590 0.004745569 -0.014641056 -0.013323209 0.003532946 -0.003090439 -0.001498303 0.002795244 0.001924380 0.001261744 -0.003361243 -0.000108667 0.001586539 0.000788406 -0.005556972 -0.002340806 -0.002277830 -0.001172814 0.000470234 -0.000442038 -0.002890192 -0.000004319 0.001564630 -0.003952408 0.000038626 -0.001199123 0.000022691 0.000337150 0.002763341 -0.000679758 -0.003090615 0.062202093 0.016741168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -683.302814018688 -683.303172574395 -0.000358555708 -683.303172476815 0.000000097581 -683.303173903728 -0.000001426914 -683.303176202956 -0.000002299228 -683.303199097208 -0.000022894252 -683.303199249710 -0.000000152502 -683.303199188827 0.000000060883 -683.303199277411 -0.000000088584 -683.303199280738 -0.000000003327 -683.303199281061 -0.000000000323 -683.303199281072 -0.000000000010 -683.303199281095 -0.000000000023 -683.303199281 13 6.801737237385e+02 -3.271023942532e+03 1.070321528425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 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 -18.838923 -18.796477 -18.742527 -14.040827 -14.010066 -10.065296 -10.015659 -9.978248 -9.950070 -9.945929 -9.943496 -9.940967 -9.932363 -9.904729 -1.047054 -0.967635 -0.956818 -0.875740 -0.862608 -0.757094 -0.727280 -0.707643 -0.629469 -0.612971 -0.586330 -0.571460 -0.547224 -0.507781 -0.473717 -0.460268 -0.451096 -0.439365 -0.431645 -0.417507 -0.405231 -0.396462 -0.373972 -0.372937 -0.367615 -0.364512 -0.349683 -0.343582 -0.335358 -0.330972 -0.303553 -0.272719 -0.264014 -0.250899 -0.232402 -0.219234 -0.205990 -0.090938 -0.077929 -0.070452 -0.006983 0.013889 0.051006 0.080572 0.088008 0.098293 0.110237 0.119341 0.122356 0.131234 0.145746 0.151892 0.154247 0.167308 0.169836 0.180595 0.186197 0.201416 0.207676 0.226082 0.233201 0.246192 0.249347 0.260093 0.274964 0.276635 0.286775 0.299407 0.304868 0.323520 0.326343 0.336524 0.340809 0.347310 0.364198 0.366378 0.384226 0.386622 0.390906 0.398704 0.411032 0.417190 0.423986 0.437232 0.457649 0.466639 0.485329 0.510368 0.534875 0.542281 0.563802 0.570517 0.592964 0.604210 0.616835 0.620290 0.630682 0.645627 0.658541 0.675198 0.711953 0.734504 0.755968 0.786322 0.795531 0.828939 0.834106 0.860618 0.872365 0.898923 0.920307 0.926431 0.938120 0.964034 0.976318 1.011818 1.047745 1.067359 1.084986 1.119758 1.135563 1.143400 1.177065 1.202051 1.248497 1.284457 1.344335 1.450180 1.473364 1.573051 1.665682 1.696520 22.290312 22.367997 22.467243 22.554649 22.563505 22.584326 22.608233 22.644999 22.708407 31.486273 31.511854 41.432122 41.495543 41.558500 29.115879 29.117267 29.117622 22.044851 22.046525 15.956944 15.957046 15.958371 15.955812 15.954200 15.954794 15.953305 15.955006 15.956425 2.509794 2.796181 2.455665 1.836284 2.131161 1.692575 1.672728 1.684494 1.576735 1.765541 1.583191 1.745326 1.482326 1.453220 1.356426 1.615383 1.634736 1.851090 1.642729 1.673672 1.349858 1.372752 1.527459 1.689977 1.369925 1.799496 1.356824 1.604162 1.628101 1.486631 2.401123 1.341014 2.372312 1.304821 2.004624 2.208348 2.066128 1.702564 2.314343 1.563225 2.011302 1.585377 1.542459 1.880204 1.217743 1.315759 1.497853 2.254753 1.363085 1.832400 1.324018 1.425860 1.212979 1.440852 1.298993 1.573272 1.376289 1.911165 1.184711 1.459732 1.748683 1.436938 1.365332 1.545661 1.460305 1.175598 1.980072 1.803726 1.438061 1.523242 1.650915 1.918758 1.818068 1.733401 2.042098 1.678956 2.132837 1.820433 2.082035 2.177166 2.432483 1.758114 2.085609 2.298098 2.956997 1.931647 2.678636 1.901709 2.368242 2.623334 2.274507 2.934410 2.561927 2.141842 2.102728 2.935310 2.413882 2.344502 2.143532 2.398899 2.359741 2.587746 2.632091 2.748455 2.610089 2.837150 2.615922 2.858505 2.791575 2.764844 2.755017 2.862818 2.758056 2.830016 3.009765 2.984747 2.751521 2.734394 2.819654 2.638055 2.675900 2.663118 2.783433 2.728540 3.016471 2.949635 2.908422 3.711814 3.651109 4.870431 5.112573 5.166422 57.410298 57.405912 57.408572 57.400503 57.402043 57.401881 57.382061 57.392241 57.384542 80.072603 80.070569 105.853905 105.843005 105.844336 6.801737237385D+02 PT1915S 2018-04-20T02:35:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C H H H H H H H H H H -0.406301 -0.215689 -0.205369 -0.406529 0.006844 -0.119033 -0.698267 0.145429 0.253303 0.169759 -0.316808 -0.451680 -0.178815 -0.320443 0.292751 0.323930 0.250152 0.243085 0.221855 0.272299 0.271862 0.240029 0.246763 0.380872 0.00000 -10.06530 -10.01566 -9.97825 -9.95007 -9.94593 -9.94350 -9.94097 -9.93236 -9.90473 -1.04705 -0.96763 -0.95682 -0.87574 -0.86261 -0.75709 -0.72728 -0.70764 -0.62947 -0.61297 -0.58633 -0.57146 -0.54722 -0.50778 -0.47372 -0.46027 -0.45110 -0.43937 -0.43165 -0.41751 -0.40523 -0.39646 -0.37397 -0.37294 -0.36762 -0.36451 -0.34968 -0.34358 -0.33536 -0.33097 -0.30355 -0.27272 -0.26401 -0.25090 -0.23240 -0.21923 -0.20599 -0.09094 -0.07793 -0.07045 -0.00698 0.01389 0.05101 0.08057 0.08801 0.09829 0.11024 0.11934 0.12236 0.13123 0.14575 0.15189 0.15425 0.16731 0.16984 0.18060 0.18620 0.20142 0.20768 0.22608 0.23320 0.24619 0.24935 0.26009 0.27496 0.27664 0.28677 0.29941 0.30487 0.32352 0.32634 0.33652 0.34081 0.34731 0.36420 0.36638 0.38423 0.38662 0.39091 0.39870 0.41103 0.41719 0.42399 0.43723 0.45765 0.46664 0.48533 0.51037 0.53488 0.54228 0.56380 0.57052 0.59296 0.60421 0.61684 0.62029 0.63068 0.64563 0.65854 0.67520 0.71195 0.73450 0.75597 0.78632 0.79553 0.82894 0.83411 0.86062 0.87237 0.89892 0.92031 0.92643 0.93812 0.96403 0.97632 1.01182 1.04774 1.06736 1.08499 1.11976 1.13556 1.14340 1.17706 1.20205 1.24850 1.28446 1.34433 1.45018 1.47336 1.57305 1.66568 1.69652 22.29031 22.36800 22.46724 22.55465 22.56350 22.58433 22.60823 22.64500 22.70841 31.48627 31.51185 41.43212 41.49554 41.55850 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 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 -18.83892 -18.79648 -18.74253 -14.04083 -14.01007 -10.06530 -10.01566 -9.97825 -9.95007 -9.94593 -9.94350 -9.94097 -9.93236 -9.90473 -1.04705 -0.96763 -0.95682 -0.87574 -0.86261 -0.75709 -0.72728 -0.70764 -0.62947 -0.61297 -0.58633 -0.57146 -0.54722 -0.50778 -0.47372 -0.46027 -0.45110 -0.43937 -0.43165 -0.41751 -0.40523 -0.39646 -0.37397 -0.37294 -0.36762 -0.36451 -0.34968 -0.34358 -0.33536 -0.33097 -0.30355 -0.27272 -0.26401 -0.25090 -0.23240 -0.21923 -0.20599 -0.09094 -0.07793 -0.07045 -0.00698 0.01389 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13236 0.85937 0.95530 0.88559 1.01731 1.17794 1.25322 0.23208 0.39099 0.49471 1.13252 0.85919 0.97186 0.86635 1.31308 1.02698 1.03509 0.45591 0.23277 0.38317 1.13254 0.85916 0.97683 0.85454 1.26763 1.07539 1.03150 0.44531 0.22070 0.38219 1.15914 0.83114 0.82193 0.72314 0.94556 1.00800 1.16412 0.11712 0.19352 0.46322 1.15982 0.83028 0.89541 0.74938 1.06919 1.02451 0.81297 0.12037 0.05085 0.28763 1.17431 0.81415 0.73604 0.57386 0.77331 0.89031 0.94837 0.00900 0.03518 0.14063 1.17424 0.81433 0.72694 0.69780 0.94097 0.90697 0.86218 0.21670 0.19411 0.13596 1.17451 0.81402 0.78938 0.25172 0.89305 0.85398 0.74873 0.07366 0.05263 0.16499 1.17435 0.81390 0.75389 0.46834 0.90663 0.91713 0.78466 -0.07129 -0.22634 0.23192 1.17468 0.81391 0.81013 0.24729 0.81386 0.89981 0.70834 0.10083 0.10221 0.17661 1.17441 0.81404 0.75670 0.53761 0.93726 0.92452 0.74212 0.09838 0.05621 0.23090 1.17443 0.81401 0.76615 0.56367 0.86701 0.98011 0.72833 0.14643 0.18877 0.19993 1.17440 0.81413 0.75689 0.51137 0.91118 0.94445 0.75720 -0.06637 0.15060 0.23937 1.17446 0.81418 0.77158 0.49892 0.96399 0.86810 0.73971 0.16472 0.10955 0.21695 0.50399 0.20922 0.48574 0.17220 0.50583 0.22123 0.50795 0.25140 0.50879 0.27736 0.51551 0.25058 0.51069 0.20380 0.51297 0.25174 0.51547 0.23805 0.47047 0.13888 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 N N C C C C C C C C C H H H H H H H H H H -0.398873 -0.276929 -0.245782 -0.426887 -0.000410 -0.095153 -0.670204 0.183322 0.246821 0.152332 -0.272146 -0.428839 -0.193217 -0.322158 0.286796 0.342059 0.272933 0.240650 0.213847 0.233910 0.285509 0.235295 0.246478 0.390644 0.00000 -1.29754715e+00 -1.51228934e+00 -2.10440829e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2980 -3.8439 -0.5349 5.0930 -72.1124 -85.9996 -82.3535 -7.9341 0.2795 -3.1831 8.0428 -5.8444 -2.1984 -7.9341 0.2795 -3.1831 -104.6993 -11.2716 15.8628 16.0672 -62.4267 15.5244 -8.3652 1.2641 2.4954 7.2263 -3469.6232 -782.5018 -180.6221 33.9292 -37.3748 -13.8288 15.6745 -6.8470 35.8770 -729.3176 -691.4505 -161.8344 -13.7196 -7.0477 23.0831 0 -683.3031993 8.62E-9 5.127E-5 5.9795912,-4.3451709,-1.6344203,-5.8988416,0.2078362,-2.3665518 C01 [X(C9H10N2O3)] -1.2975472 -1.5122893 -0.2104408 @ -0.000111678 -0.000001072 0.000012795 -0.000024061 0.000003843 0.000017462 -0.000033920 0.000076466 0.000007876 -0.000091963 -0.000048391 -0.000127579 -0.000054708 0.000018473 0.000008761 -0.000001549 0.000033841 -0.000171395 0.000045446 0.000089341 0.000052828 0.000112298 0.000014962 0.000076682 -0.000072301 0.000067881 -0.000044987 0.000090054 -0.000140179 0.000049630 0.000013666 -0.000060153 0.000011948 0.000092492 -0.000013741 0.000033298 -0.000001270 0.000008879 0.000021996 0.000012689 0.000009128 -0.000055049 -0.000029133 -0.000004851 0.000041905 0.000056447 -0.000030852 0.000064414 0.000008846 -0.000019054 0.000002725 -0.000005623 -0.000040791 0.000005079 0.000005122 -0.000009883 -0.000006601 -0.000031387 0.000030431 -0.000008440 0.000003213 0.000010301 -0.000021402 0.000008198 0.000002166 0.000000816 -0.000000848 0.000006043 0.000011628 0.000009970 -0.000002787 0.000015607 184.10789999999997 AuxInfo=1/0/N:7,13,11,14,12,6,9,8,10,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1,14.1/rA:24OO1O1NN2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s2s4;s8;s1s3s6;s9;s5s9;s11;s5s13;s6;s4;s7;s7;s7;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000299355 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:7,13,11,14,12,6,9,8,10,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1,14.1/rA:24OO1O1NN2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s2s4;s8;s1s3s6;s9;s5s9;s11;s5s13;s6;s4;s7;s7;s7;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28832.inp" -scrdir="/scratch/" chk=000299355-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 000299355 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000051 0.018002 0.006735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.445068e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 837.2255196062 160 376 160 51 51 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 0 184.10789999999997 AuxInfo=1/0/N:7,13,11,14,12,6,9,8,10,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1,14.1/rA:24OO1O1NN2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s2s4;s8;s1s3s6;s9;s5s9;s11;s5s13;s6;s4;s7;s7;s7;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.113524 0.000000 2.323199 4.910109 0.000000 3.648486 2.318601 2.719491 0.000000 8.518042 4.225579 7.243544 4.892527 0.000000 2.411172 2.812355 2.471230 1.467552 6.232704 0.000000 2.989313 3.255959 3.493925 2.519306 6.780260 1.555166 0.000000 4.822275 1.273793 4.072666 1.382359 3.791796 2.481796 3.232850 0.000000 6.068492 2.432624 4.857555 2.458057 2.456456 3.833211 4.588776 1.506147 0.000000 1.388961 4.252545 1.253706 2.408667 7.268588 1.524234 2.537151 3.701552 4.817030 0.000000 6.340397 3.714933 4.679944 2.957155 2.845158 4.408476 5.354821 2.587287 1.418402 4.997434 0.000000 7.307771 2.869964 6.246200 3.716594 1.363452 4.972180 5.492490 2.505664 1.420761 6.115979 2.431821 0.000000 7.727819 4.855985 5.957367 4.355752 2.448126 5.814128 6.694724 3.855344 2.438954 6.374974 1.411487 2.767817 0.000000 8.674642 5.015622 7.095014 5.115261 1.367784 6.555553 7.269275 4.282138 2.780322 7.351118 2.431378 2.331570 1.414022 0.000000 2.628204 2.603749 3.206862 2.102755 6.420382 1.106478 2.166284 2.665879 4.098467 2.158241 4.810841 5.119280 6.200555 6.849330 0.000000 3.840985 3.247958 2.270659 1.023598 5.010908 2.130470 3.148090 2.116205 2.650474 2.463694 2.642312 4.020796 3.994631 4.968179 2.920202 0.000000 3.969797 2.665079 4.404606 2.755451 6.285652 2.168611 1.101751 2.971537 4.318361 3.475091 5.323991 4.972363 6.593333 6.959060 2.474383 3.559455 0.000000 2.698060 4.061069 3.903126 3.462007 7.821771 2.196465 1.102677 4.200254 5.616695 2.796549 6.376875 6.509689 7.740452 8.333562 2.495568 4.070232 1.795798 0.000000 3.394523 3.920500 3.449876 2.800713 6.892375 2.204578 1.103901 3.640125 4.776282 2.802585 5.382711 5.700783 6.654479 7.276991 3.094141 3.125683 1.797210 1.798571 0.000000 5.682218 4.086461 3.821854 2.713741 3.940977 4.060196 5.163912 2.858846 2.199805 4.331115 1.096410 3.442071 2.171371 3.425385 4.545942 2.111044 5.357625 6.120070 5.151495 0.000000 7.441381 2.542680 6.696687 4.016395 2.100765 5.052753 5.367964 2.681698 2.175530 6.368759 3.425242 1.094743 3.862393 3.314350 5.073260 4.540867 4.660918 6.317505 5.684189 4.354901 0.000000 8.192491 5.838112 6.235564 5.058053 3.426038 6.487095 7.439466 4.765371 3.440888 6.834615 2.186614 3.861291 1.094239 2.180613 6.924781 4.523157 7.452446 8.465726 7.327834 2.514054 4.955591 0.000000 9.738489 6.072825 8.087067 6.198252 2.092114 7.644634 8.343990 5.375887 3.875691 8.404169 3.434551 3.306038 2.189158 1.095929 7.941115 6.002958 8.020754 9.414740 8.314037 4.344670 4.185077 2.527938 0.000000 0.995508 6.019733 2.414143 4.367345 9.215054 3.283481 3.870557 5.618107 6.759820 1.965737 6.861661 8.060767 8.208656 9.255076 3.560408 4.368355 4.898474 3.565491 4.101610 6.087007 8.277478 8.561643 10.292240 0.000000 C9H10N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:7,13,11,14,12,6,9,8,10,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1,14.1/rA:24OO1O1NN2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s2s4;s8;s1s3s6;s9;s5s9;s11;s5s13;s6;s4;s7;s7;s7;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6415860 0.3231015 0.2797506 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= 5460 NPrTT= 28290 LenC2= 4942 LenP2D= 16834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.38D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -683.012434922339 -682.826244265532 0.186190656807 -683.178368345098 -0.352124079566 -683.219114075902 -0.040745730803 -683.295850687708 -0.076736611806 -683.301374889320 -0.005524201612 -683.302995442595 -0.001620553275 -683.303144769507 -0.000149326912 -683.303160829145 -0.000016059638 -683.303163062972 -0.000002233826 -683.303208885472 -0.000045822500 -683.303208944638 -0.000000059167 -683.303209003367 -0.000000058729 -683.303209035037 -0.000000031670 -683.303209046083 -0.000000011045 -683.303209046442 -0.000000000360 -683.303209046505 -0.000000000063 -683.303209046498 0.000000000007 -683.303209046 18 6.801736571049e+02 -3.271023868172e+03 1.070321482415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047429. 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= 12880 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= 7.41D-15 1.33D-09 XBig12= 2.74D+02 1.05D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.25D+02 2.55D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 4.39D-01 7.76D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 3.57D-04 2.24D-03. 57 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 5.99D-08 2.59D-05. 8 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 4.21D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 7.46D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.978 7.436 123.639 4.353 4.322 62.107 274.600 13.174 277.366 14.400 26.745 99.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT949.500S 2018-04-20T02:39:57.000+02:00 -18.83892 -18.79648 -18.74253 -14.04083 -14.01007 -10.06529 -10.01566 -9.97825 -9.95007 -9.94593 -9.94350 -9.94097 -9.93237 -9.90473 -1.04705 -0.96763 -0.95682 -0.87575 -0.86261 -0.75710 -0.72728 -0.70764 -0.62947 -0.61297 -0.58633 -0.57146 -0.54722 -0.50778 -0.47372 -0.46027 -0.45110 -0.43936 -0.43165 -0.41751 -0.40523 -0.39646 -0.37397 -0.37294 -0.36762 -0.36451 -0.34969 -0.34358 -0.33536 -0.33097 -0.30355 -0.27272 -0.26401 -0.25090 -0.23240 -0.21924 -0.20599 -0.09094 -0.07792 -0.07045 -0.00698 0.01389 0.05100 0.08057 0.08800 0.09829 0.11023 0.11934 0.12236 0.13124 0.14575 0.15189 0.15425 0.16730 0.16984 0.18059 0.18620 0.20142 0.20767 0.22608 0.23319 0.24619 0.24934 0.26009 0.27495 0.27663 0.28677 0.29940 0.30486 0.32351 0.32633 0.33652 0.34079 0.34727 0.36418 0.36637 0.38423 0.38662 0.39090 0.39871 0.41101 0.41720 0.42397 0.43723 0.45764 0.46663 0.48530 0.51035 0.53487 0.54229 0.56380 0.57052 0.59297 0.60421 0.61685 0.62029 0.63068 0.64563 0.65854 0.67521 0.71195 0.73450 0.75598 0.78632 0.79554 0.82894 0.83411 0.86062 0.87237 0.89892 0.92030 0.92644 0.93811 0.96404 0.97631 1.01182 1.04774 1.06735 1.08497 1.11975 1.13557 1.14339 1.17706 1.20205 1.24849 1.28445 1.34432 1.45016 1.47335 1.57304 1.66567 1.69651 22.29031 22.36800 22.46724 22.55465 22.56351 22.58432 22.60823 22.64500 22.70840 31.48627 31.51185 41.43213 41.49555 41.55850 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 N N C C C C C C C C C H H H H H H H H H H -0.398891 -0.276939 -0.245785 -0.426828 -0.000402 -0.095249 -0.670147 0.183288 0.246851 0.152415 -0.272181 -0.428863 -0.193243 -0.322134 0.286793 0.342051 0.272909 0.240639 0.213836 0.233948 0.285510 0.235311 0.246468 0.390643 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 O O O N N C C C C C C C C C -0.008248 -0.276939 -0.245785 -0.084777 -0.000402 0.191544 0.057237 0.183288 0.246851 0.152415 -0.038232 -0.143352 0.042068 -0.075666 0.00000 -1.27576349e+00 1.50066772e+00 3.67531718e-01 1.66977821e+02 7.43645791e+00 1.23638902e+02 4.35317499e+00 4.32242213e+00 6.21073684e+01 -11.2218 -5.2694 -0.0010 -0.0009 -0.0005 6.2130 28.9463 51.7115 63.1730 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 28.8526 51.7104 63.1711 71.2106 92.5949 180.4958 201.9120 208.4599 237.1437 288.4498 309.0107 359.2382 386.8836 432.2407 449.9616 534.0406 568.8379 590.3573 602.9102 612.0552 684.0507 700.3322 709.6086 721.8108 787.2857 822.0635 873.8817 919.2011 932.1981 960.3457 986.9214 1000.8869 1024.0481 1051.2067 1060.0534 1077.5959 1108.6878 1132.6946 1181.7333 1202.0497 1235.1937 1273.6432 1306.7733 1307.0628 1328.6547 1350.9125 1385.6019 1404.7411 1449.1769 1465.1395 1481.1686 1497.3491 1543.1499 1581.3961 1590.4159 1648.4985 3001.6210 3021.1558 3107.9541 3119.3609 3127.7327 3136.8416 3156.2669 3168.9240 3520.1579 3522.0446 4.8177 6.6436 5.8466 6.3678 5.0632 4.3961 5.6574 3.5515 1.1339 4.0937 6.9938 3.4913 3.2138 4.8024 5.2862 3.9587 2.6442 1.2580 1.6811 4.9554 6.4652 4.2994 4.8100 1.7521 4.1489 1.8697 3.3625 2.3025 1.3691 1.4977 1.4268 3.4961 4.0874 2.5683 1.6779 2.9017 1.8163 1.8523 2.6899 1.2763 1.3964 1.9778 1.3756 8.2873 1.2690 1.9781 1.3322 2.1450 1.8718 1.2177 1.0485 1.9372 5.7713 5.8396 7.6198 8.4074 1.0349 1.0825 1.1013 1.1015 1.0888 1.0910 1.0924 1.0997 1.0668 1.0748 0.0024 0.0105 0.0137 0.0190 0.0256 0.0844 0.1359 0.0909 0.0376 0.2007 0.3935 0.2655 0.2834 0.5286 0.6306 0.6652 0.5041 0.2583 0.3600 1.0937 1.7824 1.2424 1.4270 0.5378 1.5151 0.7444 1.5129 1.1462 0.7010 0.8138 0.8188 2.0635 2.5254 1.6721 1.1109 1.9852 1.3154 1.4002 2.2132 1.0866 1.2552 1.8903 1.3841 8.3417 1.3199 2.1269 1.5070 2.4938 2.3161 1.5400 1.3553 2.5590 8.0974 8.6043 11.3557 13.4613 5.4935 5.8216 6.2676 6.3150 6.2758 6.3251 6.4118 6.5064 7.7888 7.8554 1.2945 0.9173 3.1967 3.5609 1.5428 3.9569 9.8985 2.2941 0.0801 1.7600 1.6123 0.8115 7.3895 14.9929 4.1114 70.3176 34.8891 98.7102 68.1229 6.0206 6.7796 48.1834 10.4261 68.7040 2.1175 21.6122 31.4508 13.6648 0.9185 5.2067 0.3665 2.8116 23.2559 244.1158 21.1488 31.9184 26.1847 8.1187 4.3295 6.6542 4.5300 22.8380 18.8819 2.9014 2.9813 153.0116 38.5452 16.9940 74.9126 78.6580 16.4900 230.1850 36.8439 41.4321 159.0563 162.1141 17.1957 11.6778 19.0600 9.1995 4.7321 18.6814 3.2847 20.5405 72.1794 21.9768 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 0.06 0.09 0.01 0.00 -0.09 0.02 -0.01 0.16 0.01 -0.01 -0.05 -0.03 0.01 0.27 0.00 0.01 -0.06 0.02 -0.08 -0.13 0.00 -0.01 -0.06 0.00 -0.01 -0.04 0.01 0.02 0.07 0.00 0.00 -0.25 -0.02 -0.01 0.21 -0.01 0.01 -0.21 -0.02 0.02 0.05 -0.03 0.09 -0.10 0.02 -0.03 0.01 0.02 -0.08 -0.22 0.02 -0.06 -0.13 0.05 -0.16 -0.09 0.01 -0.02 -0.46 -0.01 -0.01 0.38 0.00 0.02 -0.38 -0.03 0.03 0.10 0.00 0.06 0.18 -0.13 -0.14 0.34 -0.01 0.05 -0.09 -0.05 0.04 -0.27 0.00 0.09 -0.18 -0.02 -0.07 0.10 0.00 0.02 -0.03 0.17 0.05 0.06 0.00 0.07 -0.13 0.01 0.03 -0.07 -0.06 -0.02 -0.01 0.06 0.02 -0.01 -0.03 -0.01 -0.02 0.06 -0.04 0.12 0.02 -0.08 0.17 -0.07 -0.02 0.00 0.00 0.12 -0.27 0.20 0.08 0.03 0.16 0.00 0.18 0.25 0.10 0.03 0.09 0.05 -0.03 -0.07 0.00 -0.07 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