Gaussian 09 GINC-KIMIK2111 CBGUSER 000152449 EM64L-G09RevD.01 2-Sep-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 121.0687032 0 1 AuxInfo=1/0/N:6,7,9,5,4,8,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,8.2/rA:15FON2C3CC3C3C3C3HHHHHH/rB:;;;s2s4;s4;s3s4;s1s6;s3s8;s5;s5;s6;s7;s9;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26604.inp" -scrdir="/scratch/" chk=000152449.chk nprocshared=8 mem=21GB #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 000152449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 16 14 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 8 5 15 7 9 5 6 7 10 11 8 12 13 9 14 1.3376 1.4235 0.9726 1.3519 1.3518 1.4872 1.3905 1.3856 1.0947 1.0951 1.3905 1.0864 1.0857 1.3856 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 5 5 6 2 2 2 4 4 10 4 4 8 3 3 4 1 1 6 3 3 8 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 9 6 7 7 4 10 11 10 11 11 8 12 12 4 13 13 6 9 9 8 14 14 107.9947 116.3719 121.0307 121.0649 117.9044 107.4086 108.7242 109.2038 111.6287 112.0933 107.7206 119.7378 120.7806 119.4815 124.0396 114.6061 121.3543 121.0266 121.0701 117.9033 124.043 115.2006 120.7564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 9 9 7 7 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 12 12 1 1 6 6 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 7 7 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 4 10 11 4 13 8 14 2 10 11 2 10 11 8 12 8 12 3 13 3 13 1 9 1 9 3 14 3 14 -60.8422 178.2173 60.9345 -0.0065 179.8958 0.0035 -179.9736 89.9925 -150.9146 -29.9621 -90.0106 29.0823 150.0348 179.9937 -0.103 -0.0033 179.9 -179.9905 0.1136 0.0065 -179.8894 179.9292 0.0007 0.0247 -179.9039 -179.9293 0.0466 -0.0008 179.9752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2133 LenP2D= 8029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.38D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00554 0.01613 0.01996 0.02238 0.02256 0.02259 0.02310 0.02410 0.02720 0.06513 0.07515 0.12148 0.15040 0.15876 0.16002 0.16118 0.17533 0.20755 0.22606 0.23399 0.23540 0.24972 0.25028 0.34107 0.34368 0.34404 0.35252 0.35323 0.35475 0.38128 0.43565 0.44264 0.45839 0.46860 0.48237 0.52847 0.53139 0.55323 RFO step: Lambda=-1.06579995D-08. 1 2 3 0.00311521 0.00000583 0.00000000 0.00000470 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.65711 2.77225 1.87294 2.58193 2.57871 2.87857 2.67623 2.68450 2.08670 2.09940 2.65351 2.06976 2.06809 2.66080 2.06901 1.90710 2.05997 2.11194 2.11312 2.05811 1.97720 1.81074 1.94473 1.92912 1.91781 1.87949 2.05457 2.12947 2.09915 2.16032 2.02951 2.09335 2.08028 2.08369 2.11919 2.11413 2.05619 2.11286 -1.04787 -3.14037 1.12531 -0.00150 3.14068 -0.00491 3.13893 2.59014 -1.66950 0.40243 -0.55768 1.46587 -2.74539 3.12338 -0.01645 -0.01218 3.13118 -3.12532 0.01567 0.01023 -3.13196 3.14114 0.00644 -0.00219 -3.13689 -3.13230 0.00697 0.00238 -3.14153 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00013 0.00000 0.00005 -0.00002 0.00007 0.00001 -0.00003 0.00003 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00007 0.00004 0.00003 0.00011 0.00006 0.00002 -0.00006 -0.00002 -0.00012 -0.00002 0.00004 -0.00001 -0.00003 0.00009 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00047 -0.00049 -0.00040 -0.00003 0.00007 -0.00004 0.00003 0.00593 0.00604 0.00584 0.00576 0.00586 0.00567 -0.00032 -0.00030 -0.00015 -0.00014 0.00030 0.00019 0.00013 0.00003 -0.00001 0.00009 -0.00003 0.00008 0.00011 0.00004 0.00001 -0.00007 -0.00001 0.00003 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00007 0.00004 0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00004 0.00001 0.00006 0.00001 0.00005 0.00000 -0.00005 -0.00002 -0.00001 0.00002 -0.00003 -0.00011 0.00001 0.00008 -0.00005 0.00008 0.00002 -0.00005 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00009 0.00005 0.00004 0.00010 0.00006 0.00001 -0.00003 -0.00003 -0.00011 -0.00003 0.00003 0.00000 -0.00003 0.00008 -0.00005 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00040 -0.00045 -0.00036 -0.00007 0.00006 -0.00002 0.00002 0.00592 0.00603 0.00586 0.00576 0.00587 0.00570 -0.00033 -0.00031 -0.00018 -0.00015 0.00033 0.00019 0.00017 0.00004 0.00004 0.00010 0.00002 0.00008 0.00006 0.00002 0.00000 -0.00004 2.65708 2.77214 1.87295 2.58201 2.57866 2.87864 2.67625 2.68445 2.08674 2.09942 2.65347 2.06976 2.06807 2.66085 2.06901 1.90709 2.05997 2.11185 2.11316 2.05815 1.97730 1.81081 1.94474 1.92909 1.91778 1.87938 2.05454 2.12950 2.09914 2.16030 2.02959 2.09330 2.08029 2.08367 2.11921 2.11414 2.05621 2.11283 -1.04827 -3.14082 1.12495 -0.00156 3.14074 -0.00493 3.13895 2.59606 -1.66346 0.40829 -0.55192 1.47174 -2.73969 3.12304 -0.01675 -0.01236 3.13103 -3.12499 0.01587 0.01040 -3.13192 3.14118 0.00654 -0.00218 -3.13681 -3.13224 0.00699 0.00239 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.012193 0.003115 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.839302e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 8 5 15 7 9 5 6 7 10 11 8 12 13 9 14 1.4061 1.467 0.9911 1.3663 1.3646 1.5233 1.4162 1.4206 1.1042 1.111 1.4042 1.0953 1.0944 1.408 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 5 5 6 2 2 2 4 4 10 4 4 8 3 3 4 1 1 6 3 3 8 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 9 6 7 7 4 10 11 10 11 11 8 12 12 4 13 13 6 9 9 8 14 14 109.2686 118.0278 121.0055 121.0726 117.921 113.2853 103.748 111.4249 110.5304 109.8826 107.6869 117.7182 122.0096 120.2722 123.7774 116.2825 119.94 119.1911 119.3869 121.4208 121.1309 117.8111 121.0578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 9 9 7 7 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 12 12 1 1 6 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 5 5 5 7 7 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 4 10 11 4 13 8 14 2 10 11 2 10 11 8 12 8 12 3 13 3 13 1 9 1 9 3 14 3 -60.0384 -179.9297 64.4758 -0.0858 179.9474 -0.2811 179.8477 148.4042 -95.6552 23.0576 -31.9526 83.988 -157.2992 178.9562 -0.9423 -0.698 179.4035 -179.0676 0.898 0.5864 -179.448 179.9739 0.369 -0.1257 -179.7306 -179.4676 0.3995 0.1365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121.0687032 AuxInfo=1/0/N:6,7,9,5,4,8,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,8.2/rA:15FON2C3CC3C3C3C3HHHHHH/rB:;;;s2s4;s4;s3s4;s1s6;s3s8;s5;s5;s6;s7;s9;s2;/rC:;;;;;;;;;;;;;;; 0.000000 5.432162 0.000000 3.627423 4.387703 0.000000 3.634608 2.346232 2.417598 0.000000 4.880132 1.423524 3.768104 1.487156 0.000000 2.374828 3.190692 2.795253 1.390521 2.505433 0.000000 4.065961 3.187638 1.351906 1.385632 2.501647 2.378436 0.000000 1.337558 4.399015 2.417580 2.405240 3.776709 1.390492 2.728776 0.000000 2.371086 4.836075 1.351836 2.728740 4.215495 2.378401 2.297541 1.385637 0.000000 5.706759 2.055582 4.003457 2.147154 1.094745 3.372484 2.668841 4.519504 4.714874 0.000000 4.953681 2.061843 4.531439 2.153125 1.095098 2.682741 3.370201 4.047667 4.751816 1.768477 0.000000 2.622259 3.307348 3.881612 2.158708 2.734459 1.086411 3.374961 2.144915 3.366539 3.723492 2.508500 0.000000 5.149953 3.313238 2.056387 2.159703 2.739970 3.378645 1.085715 3.813360 3.257882 2.501267 3.726541 4.298333 0.000000 2.639425 5.883912 2.062467 3.813017 5.299263 3.374223 3.261603 2.152886 1.085012 5.768531 5.824193 4.280552 4.112197 0.000000 4.967528 0.972596 4.546209 2.508878 1.956476 2.925298 3.518814 4.102838 4.738047 2.855728 2.310750 2.848855 3.885086 5.750841 0.000000 3.0507687 1.1578113 0.8938988 -9.94934 -9.94448 -9.94107 -9.93856 -1.16005 -0.96380 -0.89513 -0.77092 -0.72832 -0.65181 -0.60399 -0.58130 -0.51429 -0.49474 -0.47746 -0.46397 -0.43659 -0.42386 -0.40364 -0.38435 -0.36928 -0.36324 -0.34642 -0.30081 -0.27320 -0.25389 -0.23578 -0.21677 -0.07979 -0.06044 0.03673 0.05603 0.06844 0.10160 0.11101 0.13432 0.14695 0.15123 0.16222 0.17348 0.18544 0.22963 0.23651 0.25154 0.26236 0.28250 0.30225 0.31135 0.32006 0.33049 0.34356 0.36045 0.37154 0.38409 0.39246 0.39990 0.41724 0.43981 0.45261 0.46624 0.57277 0.59534 0.60895 0.62181 0.62364 0.63167 0.65495 0.69505 0.74666 0.81891 0.83954 0.87794 0.89651 0.91091 0.91660 0.93695 0.95460 0.97894 1.01919 1.08326 1.09542 1.16390 1.21251 1.25832 1.28481 1.45674 1.63031 1.92532 22.26610 22.46357 22.56832 22.57843 22.62950 22.71947 31.49924 41.47100 52.97002 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 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 -24.30622 -18.77246 -14.01748 -10.01077 -9.96218 -9.94934 -9.94448 -9.94107 -9.93856 -1.16005 -0.96380 -0.89513 -0.77092 -0.72832 -0.65181 -0.60399 -0.58130 -0.51429 -0.49474 -0.47746 -0.46397 -0.43659 -0.42386 -0.40364 -0.38435 -0.36928 -0.36324 -0.34642 -0.30081 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13093 0.86135 1.02587 0.90495 1.26304 1.28539 1.39436 0.39320 0.40635 0.49226 1.13230 0.85952 0.94697 0.89057 1.22796 1.19021 1.04285 0.46802 0.37759 0.27218 1.15981 0.83026 0.89798 0.73513 0.94653 1.15172 0.81743 -0.09370 0.25579 0.27318 1.17434 0.81394 0.76563 0.32319 0.92197 0.92792 0.77540 -0.19356 -0.19021 0.21778 1.17428 0.81418 0.74110 0.68139 0.87597 0.97925 0.78753 0.10973 0.25574 0.06094 1.17431 0.81408 0.75364 0.51586 0.91678 0.95523 0.78353 0.06399 0.23165 0.24965 1.17435 0.81406 0.76482 0.52057 0.89639 0.95236 0.76750 0.18387 0.19032 0.20831 1.17438 0.81400 0.78143 0.23828 0.83837 0.86356 0.84732 -0.01378 -0.07305 0.17787 1.17431 0.81415 0.76325 0.50844 0.94805 0.89532 0.78762 0.16294 0.17046 0.22443 0.51750 0.25316 0.52111 0.27515 0.51471 0.21476 0.51988 0.21271 0.51618 0.21471 0.49747 0.15752 -0.4801 -2.2794 -1.0212 2.5434 -58.1420 -52.8978 -51.4773 1.9177 3.9288 -1.6154 -3.9696 1.2746 2.6951 1.9177 3.9288 -1.6154 46.2027 -20.3653 3.7394 -14.6214 10.4999 -11.7177 2.6098 -4.2684 0.6127 4.1909 -1107.1778 -421.6038 -96.5930 0.4681 44.2974 -24.2838 -6.5578 -9.5915 -5.8009 -225.2883 -177.4630 -80.5502 -5.0452 -7.3653 0.5311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121.0687032 AuxInfo=1/0/N:6,7,9,5,4,8,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,8.2/rA:15FON2C3CC3C3C3C3HHHHHH/rB:;;;s2s4;s4;s3s4;s1s6;s3s8;s5;s5;s6;s7;s9;s2;/rC:;;;;;;;;;;;;;;; 0.000000 6.119494 0.000000 3.686061 4.266494 0.000000 3.702900 2.497846 2.458250 0.000000 4.982458 1.467010 3.841160 1.523272 0.000000 2.423776 3.754985 2.845712 1.416200 2.558998 0.000000 4.140219 2.925582 1.366299 1.420574 2.563609 2.430583 0.000000 1.406083 4.864662 2.414828 2.413962 3.826273 1.404176 2.734574 0.000000 2.429537 5.062191 1.364595 2.797418 4.319866 2.452695 2.341174 1.408037 0.000000 5.466757 2.035046 4.296849 2.172441 1.104237 3.124104 3.045577 4.344487 4.809074 0.000000 4.995026 2.139393 4.605410 2.169253 1.110957 2.674201 3.443375 4.059012 4.837032 1.788570 0.000000 2.657054 4.131902 3.940599 2.202182 2.806901 1.095268 3.443181 2.172995 3.442328 3.306924 2.493449 0.000000 5.233866 2.620683 2.094909 2.183471 2.775995 3.428549 1.094385 3.828586 3.314870 3.134027 3.797811 4.363950 0.000000 2.678314 6.119272 2.110685 3.892227 5.414419 3.446714 3.326527 2.184483 1.094872 5.880551 5.916033 4.348520 4.198339 0.000000 6.060949 0.991116 4.248794 2.695828 2.023375 3.829203 3.031450 4.840629 5.004972 2.874377 2.439372 4.228750 2.796749 6.020665 0.000000 3.4668292 1.0249909 0.8096793 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2124 LenP2D= 7957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.54D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -461.351065632050 -461.362193990390 -0.011128358339 -461.451237766150 -0.089043775761 -461.460770525499 -0.009532759349 -461.463971830275 -0.003201304776 -461.464822866114 -0.000851035839 -461.464847965125 -0.000025099011 -461.464851283536 -0.000003318412 -461.464852002427 -0.000000718891 -461.464828351922 0.000023650505 -461.464828408199 -0.000000056277 -461.464828405361 0.000000002838 -461.464828422314 -0.000000016953 -461.464828423409 -0.000000001096 -461.464828423454 -0.000000000044 -461.464828423469 -0.000000000015 -461.464828423467 0.000000000001 -461.464828423 17 4.600698428748e+02 -1.930131069390e+03 5.843496428635e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14783159. IVT= 51220 IEndB= 51220 NGot= 2818572288 MDV= 2804721438 LenX= 2804721438 LenY= 2804710593 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88903641e-01 -8.96794882e-01 -4.01757145e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 8 7 6 6 6 6 6 6 1 1 1 1 1 1 0.034949150 -0.032252748 0.002381046 -0.031606212 0.007597071 0.020570390 0.001085559 0.004425803 0.001490806 -0.001177615 -0.003177090 -0.014660667 0.003808573 -0.001997801 -0.013880371 0.002541275 -0.022171353 -0.001532025 -0.001960532 0.024551278 0.001171096 -0.033416401 0.022586570 -0.000872711 0.021389819 0.017357084 0.004797361 -0.004132648 0.004180585 0.002144489 0.002519430 -0.006502580 -0.010139138 -0.001118020 -0.007361650 -0.002498375 -0.006762246 0.003678045 -0.000942383 0.008789607 0.000046131 0.000955639 0.005090261 -0.010959345 0.011014843 0.034949150 0.013649090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -461.477823318781 -461.478072492256 -0.000249173475 -461.478064942731 0.000007549525 -461.478076598193 -0.000011655462 -461.478033153439 0.000043444755 -461.478032367020 0.000000786419 -461.478033378705 -0.000001011685 -461.478033377068 0.000000001637 -461.478033384655 -0.000000007587 -461.478033385368 -0.000000000713 -461.478033385384 -0.000000000017 -461.478033385388 -0.000000000004 -461.478033385 12 4.593708790446e+02 -1.910194200045e+03 5.749225431526e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14781400. IVT= 51220 IEndB= 51220 NGot= 2818572288 MDV= 2804721438 LenX= 2804721438 LenY= 2804710593 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= 5253 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 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 -24.292759 -18.779453 -14.021712 -10.012227 -9.972088 -9.957050 -9.950446 -9.949413 -9.947547 -1.121315 -0.947384 -0.886252 -0.765259 -0.720769 -0.650719 -0.597778 -0.573195 -0.500994 -0.485633 -0.469786 -0.448017 -0.420319 -0.412124 -0.404952 -0.386573 -0.367769 -0.352438 -0.342917 -0.297150 -0.275998 -0.253294 -0.239979 -0.217387 -0.083733 -0.066858 0.026339 0.031588 0.060612 0.088952 0.098572 0.118232 0.136037 0.151920 0.165898 0.170691 0.176280 0.215461 0.235343 0.237480 0.249797 0.272679 0.290375 0.302489 0.320994 0.328017 0.337189 0.347526 0.363985 0.371755 0.381183 0.392488 0.407273 0.428455 0.444805 0.449999 0.555386 0.575966 0.588428 0.607301 0.614428 0.627164 0.661854 0.690250 0.743220 0.818100 0.835600 0.876691 0.883209 0.911142 0.912045 0.935595 0.950615 0.972671 1.035570 1.074345 1.085141 1.153469 1.218201 1.250248 1.279215 1.450071 1.589190 1.909602 22.262198 22.456927 22.558612 22.569762 22.607797 22.688588 31.495006 41.454739 52.970032 37.167874 29.119019 22.046733 15.957021 15.959120 15.954546 15.954799 15.954959 15.953970 3.670764 2.532110 1.845612 1.778038 1.861919 1.659781 1.645435 1.885814 1.697647 1.489807 1.844228 1.914017 1.490198 1.375221 1.833704 1.424374 1.635706 1.766161 2.875184 2.155369 1.436924 1.871654 1.949137 1.978598 1.635954 1.656355 1.952022 2.307597 1.840524 1.439979 1.504878 1.513733 1.520830 1.435192 1.426497 1.451908 1.627895 1.472418 1.120570 1.530432 1.369785 1.224571 1.712032 1.601517 1.403337 1.886625 1.434900 2.086125 1.794504 2.290621 2.227733 2.594645 1.517693 1.535809 2.101143 2.121874 2.972968 3.173561 2.498755 2.009665 2.094567 2.293863 2.345647 2.262226 2.594831 3.135123 2.749381 3.109325 3.147397 2.931612 2.698390 2.895015 2.953959 3.027445 2.802816 2.911056 2.807750 2.886154 2.754379 2.718377 2.754022 3.732905 4.725648 6.422779 57.407588 57.410577 57.398313 57.395962 57.393790 57.385988 80.069069 105.852744 135.434973 4.593708790446D+02 PT696.900S Sat Sep 2 10:09:40 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F O N C C C C C C H H H H H H -0.157705 -0.408171 0.025851 0.463614 -0.480127 -0.458711 -0.472540 0.351630 -0.448981 0.229337 0.203744 0.270529 0.267403 0.269114 0.345013 0.00000 -9.95705 -9.95045 -9.94941 -9.94755 -1.12131 -0.94738 -0.88625 -0.76526 -0.72077 -0.65072 -0.59778 -0.57320 -0.50099 -0.48563 -0.46979 -0.44802 -0.42032 -0.41212 -0.40495 -0.38657 -0.36777 -0.35244 -0.34292 -0.29715 -0.27600 -0.25329 -0.23998 -0.21739 -0.08373 -0.06686 0.02634 0.03159 0.06061 0.08895 0.09857 0.11823 0.13604 0.15192 0.16590 0.17069 0.17628 0.21546 0.23534 0.23748 0.24980 0.27268 0.29037 0.30249 0.32099 0.32802 0.33719 0.34753 0.36399 0.37175 0.38118 0.39249 0.40727 0.42846 0.44480 0.45000 0.55539 0.57597 0.58843 0.60730 0.61443 0.62716 0.66185 0.69025 0.74322 0.81810 0.83560 0.87669 0.88321 0.91114 0.91205 0.93560 0.95061 0.97267 1.03557 1.07435 1.08514 1.15347 1.21820 1.25025 1.27921 1.45007 1.58919 1.90960 22.26220 22.45693 22.55861 22.56976 22.60780 22.68859 31.49501 41.45474 52.97003 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 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 -24.29276 -18.77945 -14.02171 -10.01223 -9.97209 -9.95705 -9.95045 -9.94941 -9.94755 -1.12131 -0.94738 -0.88625 -0.76526 -0.72077 -0.65072 -0.59778 -0.57320 -0.50099 -0.48563 -0.46979 -0.44802 -0.42032 -0.41212 -0.40495 -0.38657 -0.36777 -0.35244 -0.34292 -0.29715 -0.27600 -0.25329 -0.23998 -0.21739 -0.08373 -0.06686 0.02634 0.03159 0.06061 0.08895 0.09857 0.11823 0.13604 0.15192 0.16590 0.17069 0.17628 0.21546 0.23534 0.23748 0.24980 0.27268 0.29037 0.30249 0.32099 0.32802 0.33719 0.34753 0.36399 0.37175 0.38118 0.39249 0.40727 0.42846 0.44480 0.45000 0.55539 0.57597 0.58843 0.60730 0.61443 0.62716 0.66185 0.69025 0.74322 0.81810 0.83560 0.87669 0.88321 0.91114 0.91205 0.93560 0.95061 0.97267 1.03557 1.07435 1.08514 1.15347 1.21820 1.25025 1.27921 1.45007 1.58919 1.90960 22.26220 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1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13099 0.86131 1.02722 0.91567 1.22033 1.30310 1.39084 0.40041 0.44267 0.50101 1.13238 0.85947 0.94968 0.90442 1.17813 1.27063 0.98262 0.44842 0.50219 0.20507 1.15983 0.83028 0.89604 0.74984 0.93034 1.12234 0.84984 -0.10919 0.28027 0.28689 1.17443 0.81401 0.76199 0.38790 0.90578 0.89804 0.77556 -0.13719 -0.15765 0.19798 1.17437 0.81422 0.74047 0.65989 0.81267 0.91961 0.86892 0.09639 0.17237 0.15947 1.17435 0.81410 0.75283 0.53997 0.90666 0.93403 0.79017 0.06670 0.22068 0.23952 1.17440 0.81411 0.76110 0.54533 0.89843 0.91217 0.77876 0.16360 0.17999 0.21208 1.17453 0.81398 0.78284 0.31168 0.79288 0.85490 0.84185 -0.02082 -0.05757 0.16314 1.17437 0.81418 0.76325 0.52821 0.93864 0.87375 0.79152 0.14495 0.16966 0.22002 0.51146 0.24106 0.51360 0.28286 0.50828 0.21967 0.51213 0.20205 0.50995 0.22436 0.48794 0.16939 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F O N C C C C C C H H H H H H -0.193570 -0.433009 0.003522 0.379155 -0.418384 -0.439017 -0.439979 0.342582 -0.418542 0.247485 0.203530 0.272043 0.285825 0.265686 0.342673 0.00000 -3.31206993e-01 -9.02439700e-01 -1.20740145e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8418 -2.2938 -0.0307 2.4436 -59.3273 -54.7421 -49.3392 4.8004 -0.7902 -0.8405 -4.8578 -0.2725 5.1303 4.8004 -0.7902 -0.8405 45.7826 -20.1928 10.5401 -7.3877 3.8759 12.5504 -8.6777 -4.1924 -2.3222 -1.7161 -1288.5243 -377.8389 -105.1136 71.9752 7.4064 0.3734 -55.3889 -0.9387 -55.5332 -249.3491 -170.4371 -81.6566 -21.6721 0.9655 3.0548 0 -461.4780334 4.37E-9 8.612E-6 -3.6116485,-0.2026176,3.8142661,3.5690103,-0.5875314,-0.6248985 C01 [X(C6H6F1N1O1)] -0.331207 -0.9024397 -0.012074 @ -0.000005622 0.000010968 0.000003254 -0.000012285 0.000012301 -0.000001054 0.000014259 0.000006623 -0.000009645 0.000013138 -0.000008983 0.000014358 0.000012824 -0.000013217 -0.000011863 0.000000502 0.000000024 0.000001281 -0.000024698 0.000005258 -0.000000748 0.000010992 -0.000010624 -0.000010731 -0.000005479 0.000008969 0.000001921 -0.000010636 -0.000007038 -0.000002758 0.000001977 0.000000647 0.000000317 -0.000000180 -0.000001395 0.000006257 -0.000004005 -0.000009288 0.000008664 0.000000839 0.000001786 -0.000001270 0.000008374 0.000003971 0.000002018 121.0687032 AuxInfo=1/0/N:6,7,9,5,4,8,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,8.2/rA:15FON2C3CC3C3C3C3HHHHHH/rB:;;;s2s4;s4;s3s4;s1s6;s3s8;s5;s5;s6;s7;s9;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000152449 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H6FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 121.0687032 0 1 AuxInfo=1/0/N:6,7,9,5,4,8,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,8.2/rA:15FON2C3CC3C3C3C3HHHHHH/rB:;;;s2s4;s4;s3s4;s1s6;s3s8;s5;s5;s6;s7;s9;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28150.inp" -scrdir="/scratch/" chk=000152449-Freq.chk nprocshared=8 mem=21GB #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 000152449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 16 14 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 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 (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| 0.000077 0.000025 0.014170 0.004483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.349654e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 414.4227487600 102 240 102 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121.0687032 AuxInfo=1/0/N:6,7,9,5,4,8,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,8.2/rA:15FON2C3CC3C3C3C3HHHHHH/rB:;;;s2s4;s4;s3s4;s1s6;s3s8;s5;s5;s6;s7;s9;s2;/rC:;;;;;;;;;;;;;;; 0.000000 6.119494 0.000000 3.686060 4.266495 0.000000 3.702900 2.497846 2.458250 0.000000 4.982458 1.467010 3.841160 1.523271 0.000000 2.423775 3.754985 2.845712 1.416200 2.558998 0.000000 4.140218 2.925583 1.366298 1.420575 2.563609 2.430583 0.000000 1.406083 4.864662 2.414828 2.413963 3.826273 1.404176 2.734574 0.000000 2.429537 5.062191 1.364594 2.797419 4.319866 2.452695 2.341174 1.408037 0.000000 5.466757 2.035046 4.296849 2.172441 1.104237 3.124105 3.045578 4.344488 4.809075 0.000000 4.995026 2.139393 4.605410 2.169253 1.110957 2.674202 3.443376 4.059012 4.837033 1.788570 0.000000 2.657053 4.131902 3.940599 2.202183 2.806901 1.095268 3.443181 2.172995 3.442329 3.306925 2.493449 0.000000 5.233865 2.620684 2.094909 2.183471 2.775996 3.428549 1.094385 3.828585 3.314870 3.134027 3.797811 4.363950 0.000000 2.678314 6.119273 2.110685 3.892227 5.414419 3.446713 3.326527 2.184482 1.094871 5.880551 5.916033 4.348520 4.198339 0.000000 6.060949 0.991117 4.248795 2.695828 2.023375 3.829203 3.031451 4.840629 5.004972 2.874377 2.439372 4.228749 2.796749 6.020665 0.000000 C6H6FNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121.0687032 AuxInfo=1/0/N:6,7,9,5,4,8,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,8.2/rA:15FON2C3CC3C3C3C3HHHHHH/rB:;;;s2s4;s4;s3s4;s1s6;s3s8;s5;s5;s6;s7;s9;s2;/rC:;;;;;;;;;;;;;;; 3.4668289 1.0249909 0.8096793 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= 2211 NPrTT= 11532 LenC2= 2124 LenP2D= 7957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.54D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -461.377715338242 -461.389017179898 -0.011301841655 -461.466093600958 -0.077076421061 -461.472239731613 -0.006146130654 -461.477049245095 -0.004809513482 -461.477973384981 -0.000924139886 -461.478000571259 -0.000027186278 -461.478003866925 -0.000003295666 -461.478004670577 -0.000000803653 -461.478040550883 -0.000035880306 -461.478040625434 -0.000000074551 -461.478040622059 0.000000003375 -461.478040638101 -0.000000016042 -461.478040639633 -0.000000001531 -461.478040639705 -0.000000000072 -461.478040639710 -0.000000000005 -461.478040639704 0.000000000006 -461.478040640 17 4.593708635910e+02 -1.910194183802e+03 5.749225308112e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14781568. IVT= 51388 IEndB= 51388 NGot= 2818572288 MDV= 2804721270 LenX= 2804721270 LenY= 2804710425 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14773492. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.74D-15 2.08D-09 XBig12= 1.86D+02 7.19D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.74D-15 2.08D-09 XBig12= 5.33D+01 1.37D+00. 45 vectors produced by pass 2 Test12= 4.74D-15 2.08D-09 XBig12= 5.41D-01 9.92D-02. 45 vectors produced by pass 3 Test12= 4.74D-15 2.08D-09 XBig12= 2.04D-04 2.02D-03. 35 vectors produced by pass 4 Test12= 4.74D-15 2.08D-09 XBig12= 4.14D-08 4.35D-05. 5 vectors produced by pass 5 Test12= 4.74D-15 2.08D-09 XBig12= 4.89D-12 4.07D-07. 2 vectors produced by pass 6 Test12= 4.74D-15 2.08D-09 XBig12= 4.57D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 222 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.407 -0.993 75.825 2.658 -1.280 39.127 184.579 5.829 159.972 8.476 -1.901 59.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT219.800S Sat Sep 2 10:10:13 2017 -24.29276 -18.77945 -14.02171 -10.01223 -9.97209 -9.95705 -9.95045 -9.94941 -9.94755 -1.12132 -0.94738 -0.88625 -0.76526 -0.72077 -0.65072 -0.59778 -0.57320 -0.50100 -0.48563 -0.46979 -0.44802 -0.42032 -0.41212 -0.40495 -0.38657 -0.36777 -0.35244 -0.34292 -0.29715 -0.27600 -0.25329 -0.23998 -0.21739 -0.08373 -0.06686 0.02634 0.03159 0.06061 0.08894 0.09857 0.11823 0.13604 0.15192 0.16590 0.17069 0.17628 0.21546 0.23532 0.23748 0.24980 0.27268 0.29036 0.30247 0.32098 0.32802 0.33717 0.34753 0.36402 0.37176 0.38117 0.39249 0.40729 0.42846 0.44479 0.45001 0.55539 0.57596 0.58842 0.60730 0.61442 0.62719 0.66186 0.69029 0.74322 0.81810 0.83561 0.87669 0.88321 0.91115 0.91205 0.93560 0.95061 0.97267 1.03558 1.07436 1.08514 1.15347 1.21820 1.25026 1.27921 1.45007 1.58919 1.90961 22.26220 22.45693 22.55861 22.56976 22.60780 22.68859 31.49500 41.45474 52.97003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F O N C C C C C C H H H H H H -0.193571 -0.432998 0.003516 0.379202 -0.418409 -0.439038 -0.440061 0.342598 -0.418570 0.247490 0.203535 0.272069 0.285866 0.265698 0.342671 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 F O N C C C C C C -0.193571 -0.090327 0.003516 0.379202 0.032616 -0.166969 -0.154195 0.342598 -0.152871 0.00000 2.59836429e-01 -8.79258939e-01 -2.88985937e-01 9.54072124e+01 -9.93253322e-01 7.58245162e+01 2.65791509e+00 -1.28013305e+00 3.91268993e+01 -11.6697 -3.9423 -0.0016 -0.0007 -0.0007 7.1174 43.3194 154.9271 219.9952 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 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 43.3155 154.9264 219.9945 220.7776 317.4718 359.0905 427.9548 452.1705 515.3449 521.2342 603.3234 698.8024 714.4200 873.5657 892.0525 911.9051 930.1218 963.6721 1001.7881 1006.0772 1125.5424 1135.0320 1164.1365 1242.6028 1284.3334 1309.6184 1322.7955 1362.9221 1422.9885 1433.4774 1463.0843 1554.8669 1589.4115 2957.8859 3054.3043 3154.0995 3155.1248 3159.8404 3556.3905 3.3283 4.1210 4.0213 3.7949 4.3007 1.4336 3.8410 4.2432 7.7074 4.0743 5.8443 5.1671 2.9290 1.5764 1.3832 5.0427 1.3962 1.7931 4.6908 4.2077 2.6513 1.6458 1.1277 2.5773 1.7511 1.5318 2.2092 1.2723 2.5712 2.5361 1.0894 6.4110 6.3964 1.0681 1.0941 1.0928 1.0904 1.0951 1.0663 0.0037 0.0583 0.1147 0.1090 0.2554 0.1089 0.4145 0.5112 1.2060 0.6522 1.2534 1.4866 0.8808 0.7088 0.6485 2.4707 0.7117 0.9811 2.7736 2.5093 1.9789 1.2492 0.9005 2.3447 1.7018 1.5478 2.2775 1.3925 3.0675 3.0705 1.3740 9.1320 9.5204 5.5059 6.0136 6.4054 6.3956 6.4419 7.9459 4.5573 0.3963 5.7428 6.0882 17.0631 137.4449 36.9546 2.7418 8.7624 8.0318 1.3873 13.4642 23.3921 67.0339 4.3159 48.4334 0.2194 37.6151 7.9529 14.4485 11.0357 22.8788 15.9344 65.8314 5.0918 1.7072 8.0590 12.4241 86.1089 13.8950 5.6892 13.0664 25.0641 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