Gaussian 09 GINC-KIMIK2030 CBGUSER 000144023 EM64L-G09RevD.01 19-Jul-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 159.06550959999998 0 1 AuxInfo=1/0/N:7,8,10,11,6,9,1,2,3,5,4/E:(1,2)(3,4)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.1/rA:15FFFO1NC3C3C3CC3C3HHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s5s7;s5s8;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11099.inp" -scrdir="/scratch/" chk=000144023.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 16 14 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 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 1 1 0 2 0 0 0 0 0 0 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 3 4 5 5 6 6 6 7 7 8 8 10 11 9 9 9 5 10 11 7 8 9 10 12 11 13 14 15 1.3661 1.366 1.365 1.2736 1.3815 1.3816 1.3905 1.3906 1.4911 1.3911 1.0858 1.391 1.0861 1.0803 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 7 7 8 6 6 10 6 6 11 1 1 1 2 2 3 5 5 7 5 5 8 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 11 11 8 9 9 10 12 12 11 13 13 2 3 6 3 6 6 7 14 14 8 15 15 120.5204 120.5003 118.9794 119.9353 120.0393 120.0254 119.4714 121.4207 119.1079 119.4729 120.8744 119.6527 105.0906 105.5382 113.6414 105.543 113.6085 112.6381 121.0716 115.0072 123.9213 121.0695 115.0106 123.9199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 11 4 4 10 10 8 8 9 9 7 7 9 9 7 7 7 8 8 8 6 6 12 12 6 6 13 13 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 14 7 14 8 15 8 15 10 12 10 12 11 13 11 13 1 2 3 1 2 3 5 14 5 14 5 15 5 15 -179.9916 -0.0024 0.0137 -179.9972 179.9996 -0.0037 -0.0056 179.9911 0.0039 179.9899 -179.9821 0.0039 0.0039 -179.9881 179.99 -0.0021 0.0032 120.1013 -119.9567 -179.9828 -59.8847 60.0573 -0.0129 179.999 -179.9992 0.0127 -0.0031 -179.9995 179.989 -0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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= 2775 NPrTT= 14778 LenC2= 2597 LenP2D= 9585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.61D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00884 0.01660 0.01936 0.02000 0.02075 0.02103 0.02152 0.02210 0.02211 0.02213 0.10535 0.10580 0.15503 0.16000 0.16001 0.16031 0.21399 0.22002 0.23611 0.24984 0.25000 0.25004 0.25245 0.26505 0.35261 0.35284 0.35957 0.35974 0.37710 0.41724 0.42908 0.45740 0.47229 0.47930 0.48639 0.49201 0.51852 0.52064 0.69639 RFO step: Lambda=-3.85157633D-06. 1 2 0.00095199 0.00000090 0.00000087 0.00000021 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 A24 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 2.67154 2.69074 2.69094 2.50260 2.64337 2.64718 2.67344 2.68068 2.82392 2.63684 2.06531 2.63296 2.06685 2.06070 2.06066 2.10631 2.10306 2.07381 2.06762 2.12375 2.09181 2.09928 2.10986 2.07405 2.09873 2.11586 2.06859 1.86086 1.86048 1.96588 1.83343 1.96659 1.96698 2.11358 1.99545 2.17416 2.11335 1.99454 2.17530 -3.14153 0.00000 0.00013 -3.14153 3.14157 -0.00004 -0.00008 3.14149 0.00019 -3.14157 -3.14157 -0.00015 -0.00014 3.14159 -3.14157 0.00016 0.00001 2.10609 -2.10588 3.14143 -1.03567 1.03554 -0.00019 3.14148 3.14157 0.00005 0.00009 -3.14148 3.14155 -0.00002 -0.00081 -0.00001 -0.00006 0.00006 -0.00071 -0.00058 -0.00003 -0.00012 0.00003 0.00034 -0.00017 0.00026 -0.00012 -0.00018 -0.00017 -0.00009 -0.00016 0.00024 -0.00008 0.00004 0.00004 -0.00007 -0.00005 0.00012 -0.00005 -0.00017 0.00022 -0.00016 -0.00010 0.00048 -0.00011 -0.00003 -0.00012 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00012 -0.00013 0.00001 0.00013 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00014 0.00014 0.00013 -0.00007 -0.00005 -0.00004 -0.00001 -0.00033 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00005 -0.00005 0.00010 0.00004 -0.00003 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00005 0.00000 0.00001 0.00002 -0.00005 0.00001 0.00005 -0.00006 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00147 0.00020 0.00010 0.00027 -0.00154 -0.00128 0.00000 -0.00014 -0.00017 0.00073 -0.00048 0.00054 -0.00034 -0.00050 -0.00049 -0.00028 -0.00058 0.00086 -0.00009 0.00006 0.00003 -0.00017 -0.00049 0.00066 -0.00013 -0.00119 0.00132 -0.00017 0.00012 0.00227 -0.00122 -0.00043 -0.00074 -0.00025 0.00012 0.00012 -0.00022 -0.00009 0.00032 -0.00001 0.00003 -0.00012 -0.00008 -0.00003 0.00000 0.00008 0.00011 -0.00019 0.00001 -0.00005 0.00015 0.00015 0.00000 0.00000 -0.00014 0.00009 0.00122 -0.00119 0.00024 0.00137 -0.00104 0.00018 0.00013 -0.00001 -0.00006 -0.00009 -0.00013 0.00005 0.00001 -0.00145 0.00034 0.00023 0.00039 -0.00162 -0.00133 -0.00003 -0.00015 -0.00051 0.00070 -0.00048 0.00051 -0.00035 -0.00052 -0.00051 -0.00033 -0.00063 0.00096 -0.00005 0.00003 0.00001 -0.00018 -0.00052 0.00070 -0.00016 -0.00120 0.00136 -0.00016 0.00012 0.00223 -0.00123 -0.00042 -0.00072 -0.00030 0.00013 0.00017 -0.00028 -0.00010 0.00038 -0.00001 0.00003 -0.00012 -0.00008 -0.00003 0.00000 0.00008 0.00011 -0.00018 0.00001 -0.00003 0.00016 0.00014 0.00000 -0.00001 -0.00015 0.00009 0.00121 -0.00118 0.00024 0.00136 -0.00102 0.00017 0.00013 -0.00001 -0.00006 -0.00009 -0.00013 0.00005 0.00001 2.67009 2.69107 2.69117 2.50300 2.64176 2.64585 2.67340 2.68053 2.82342 2.63754 2.06484 2.63347 2.06649 2.06018 2.06014 2.10598 2.10243 2.07478 2.06758 2.12379 2.09182 2.09910 2.10934 2.07475 2.09857 2.11466 2.06995 1.86070 1.86061 1.96810 1.83221 1.96617 1.96626 2.11327 1.99558 2.17433 2.11308 1.99443 2.17568 -3.14154 0.00003 0.00001 3.14158 3.14154 -0.00004 0.00000 -3.14158 0.00001 -3.14156 3.14158 0.00001 0.00000 3.14159 -3.14157 0.00001 0.00010 2.10731 -2.10705 -3.14151 -1.03431 1.03452 -0.00001 -3.14158 3.14156 -0.00001 0.00000 3.14158 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000807 0.000185 0.003819 0.000952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.364226e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 5 6 6 6 7 7 8 8 10 11 9 9 9 5 10 11 7 8 9 10 12 11 13 14 15 1.4137 1.4239 1.424 1.3243 1.3988 1.4008 1.4147 1.4186 1.4944 1.3954 1.0929 1.3933 1.0937 1.0905 1.0905 -DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 4 4 10 7 7 8 6 6 10 6 6 11 1 1 1 2 2 3 5 5 7 5 5 8 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 11 11 8 9 9 10 12 12 11 13 13 2 3 6 3 6 6 7 14 14 8 15 15 120.6828 120.4964 118.8208 118.4659 121.6821 119.852 120.2797 120.8862 118.8341 120.2484 121.2301 118.5215 106.6193 106.5978 112.6366 105.048 112.6771 112.6999 121.0989 114.3311 124.57 121.0862 114.2785 124.6353 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-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 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 4 4 11 11 4 4 10 10 8 8 9 9 7 7 9 9 7 7 7 8 8 8 6 6 12 12 6 6 13 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 7 14 7 14 8 15 8 15 10 12 10 12 11 13 11 13 1 2 3 1 2 3 5 14 5 14 5 15 5 -179.9962 0.0001 0.0073 180.0035 179.999 -0.0023 -0.0045 -180.0058 0.0109 -179.9987 180.0012 -0.0084 -0.0081 179.9996 -179.9986 0.0091 0.0005 120.6703 -120.6578 -180.0093 -59.3395 59.3323 -0.0107 -180.0065 179.9988 0.0029 0.005 180.0065 -180.0025 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 159.06550959999998 AuxInfo=1/0/N:7,8,10,11,6,9,1,2,3,5,4/E:(1,2)(3,4)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.1/rA:15FFFO1NC3C3C3CC3C3HHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s5s7;s5s8;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 2.168846 0.000000 2.174556 2.174510 0.000000 6.228018 6.226953 6.207644 0.000000 4.986912 4.985961 4.967297 1.273600 0.000000 2.392369 2.391804 2.377721 4.061900 2.788300 0.000000 2.735411 3.464498 3.450900 3.574853 2.413975 1.390472 0.000000 3.675363 2.996455 2.979840 3.574658 2.413938 1.390609 2.407702 0.000000 1.366129 1.365985 1.365025 5.553000 4.279400 1.491100 2.496515 2.496458 0.000000 4.126451 4.636063 4.619571 2.306009 1.381499 2.402442 1.391067 2.768813 3.770827 0.000000 4.794247 4.301518 4.283047 2.305854 1.381585 2.402492 2.768864 1.390966 3.770733 2.380502 0.000000 2.394298 3.720072 3.710752 4.443935 3.387349 2.164849 1.085814 3.401332 2.727392 2.140930 3.854370 0.000000 4.057024 2.891956 2.878414 4.449471 3.391447 2.159539 3.398074 1.086132 2.717874 3.854810 2.146941 4.310613 0.000000 4.809670 5.562729 5.546839 2.487772 2.082638 3.407524 2.186175 3.846897 4.677916 1.080299 3.327688 2.522672 4.932360 0.000000 5.791846 5.071039 5.052626 2.487492 2.082643 3.407445 3.846812 2.185952 4.677649 3.327572 1.080160 4.931600 2.531533 4.161403 0.000000 2.8625871 0.6324357 0.5705212 -10.16413 -9.97446 -9.97319 -9.96290 -9.96216 -9.96029 -1.23577 -1.14161 -1.13859 -1.06997 -0.86743 -0.78378 -0.75489 -0.67352 -0.64824 -0.60385 -0.55252 -0.54694 -0.54154 -0.49772 -0.47337 -0.45998 -0.45674 -0.43709 -0.41196 -0.41065 -0.40367 -0.38081 -0.37844 -0.37328 -0.35642 -0.35544 -0.34026 -0.28722 -0.22552 -0.21894 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0.04313 0.00075 0.00001 0.00006 0.00004 0.00004 0.00000 0.00001 0.03056 0.07247 -0.04285 -0.03039 -0.00013 0.03455 0.08588 -0.07574 -0.01644 -0.08205 -0.04344 -0.00028 -0.11778 -0.03837 -0.03150 0.00073 0.00032 -0.00569 0.03297 -0.09239 -0.01604 0.13131 -0.00054 -0.02461 -0.00055 -0.01098 0.00422 -0.00258 -0.21334 0.04302 0.04020 0.01766 0.00014 0.06972 -0.05530 -0.04986 -0.00011 0.03067 -0.00036 0.00723 0.04484 -0.09453 0.21716 0.00785 -0.01826 -0.11846 0.10796 0.00315 -0.16905 -0.02698 -0.02018 0.00946 0.87670 0.58596 0.31790 0.38710 -0.04460 -0.78877 -0.62706 -0.10448 0.00107 0.01062 0.06817 0.02610 -0.00996 0.01629 -0.01289 -0.00806 -0.00530 0.01805 0.00197 0.00000 0.00199 -0.00478 -0.00043 -0.00009 -0.00008 0.00052 0.00191 0.00136 0.00261 0.00211 0.00049 0.00220 -0.00087 0.00290 0.00379 -0.00025 -0.01587 0.00019 -0.01017 -0.01180 -0.01201 -0.00502 0.00187 0.01332 -0.02088 0.00024 -0.01273 0.01385 0.00014 0.07736 0.10124 -0.00414 0.03162 0.03413 -0.00285 0.10652 0.03054 -0.00408 0.05727 0.00112 0.00007 0.00761 -0.00005 -0.00028 -0.00014 0.00076 0.12798 0.45265 -0.25488 -0.11240 0.01043 -0.17786 0.74647 -0.42204 -0.20774 -0.35706 -0.68396 0.00040 -0.87763 -0.53753 0.25013 -0.00505 -0.00355 0.54115 1.39868 -1.79824 1.06167 1.07575 0.00265 -0.39752 -0.00679 -0.36538 0.27511 -0.03580 -1.59004 1.77309 1.89634 -0.34584 0.01302 1.00828 -1.77591 -1.62449 -0.00552 -0.30530 0.00989 -0.18387 -0.08769 0.96451 -1.31134 -0.04721 0.02386 1.24253 -1.15487 -0.01097 -0.23807 0.90211 0.12897 -0.02956 -2.15867 -1.68951 -0.40333 -1.15717 -0.42555 2.67805 2.27712 0.18302 -0.00963 0.39757 -0.23486 -0.11010 0.03361 -0.09446 0.09726 0.08070 -0.01153 -0.11763 -0.03906 -0.00080 0.03316 0.03165 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13097 0.86127 1.02883 0.90028 1.36080 1.16447 1.41142 0.45844 0.33569 0.49887 1.13098 0.86127 1.02913 0.90300 1.36402 1.34620 1.22356 0.45685 0.45629 0.37382 1.13098 0.86127 1.02911 0.90275 1.36984 1.34408 1.22032 0.45959 0.45539 0.37144 1.13265 0.85900 0.97470 0.96582 0.84580 1.36969 1.10989 0.17991 0.47116 0.40199 1.15938 0.83080 0.87858 0.59148 0.97729 1.04905 1.01136 0.00484 0.08300 0.34421 1.17418 0.81415 0.75513 0.33864 0.87607 0.94042 0.85748 -0.08364 -0.18601 0.24119 1.17434 0.81403 0.75421 0.56146 0.93048 0.96168 0.74847 0.01175 0.12645 0.21941 1.17433 0.81403 0.75597 0.53455 0.93004 0.95830 0.75261 0.01965 0.10956 0.21473 1.17470 0.81380 0.82359 0.25462 0.93415 0.70603 0.71706 0.11237 0.10392 0.08000 1.17431 0.81419 0.76436 0.45331 0.93315 0.86404 0.82322 0.08208 0.09868 0.20978 1.17431 0.81420 0.76507 0.44774 0.93230 0.86500 0.82259 0.08063 0.10549 0.20894 0.51044 0.21554 0.51169 0.22049 0.51136 0.19512 0.51129 0.19528 -0.0460 -0.0076 0.0065 0.0470 -82.3297 -52.2084 -63.8916 0.0490 0.0025 0.0217 -16.1865 13.9349 2.2516 0.0490 0.0025 0.0217 -62.1807 1.4508 -0.0002 9.3075 0.0299 -0.0907 -0.9277 -1.6046 0.0113 0.0067 -1909.4767 -313.5211 -127.9708 0.3029 0.2060 -3.2066 0.0396 -0.0536 -0.0613 -303.9117 -292.3252 -88.1469 0.0082 -0.0096 3.4803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.06550959999998 AuxInfo=1/0/N:7,8,10,11,6,9,1,2,3,5,4/E:(1,2)(3,4)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.1/rA:15FFFO1NC3C3C3CC3C3HHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s5s7;s5s8;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 2.275406 0.000000 2.275176 2.260086 0.000000 6.343886 6.329274 6.329726 0.000000 5.053127 5.042423 5.042864 1.324321 0.000000 2.420311 2.429238 2.429649 4.155620 2.831300 0.000000 2.783324 3.542978 3.543274 3.641444 2.433107 1.414722 0.000000 3.736259 3.024976 3.025405 3.639506 2.432921 1.418554 2.434506 0.000000 1.413717 1.423876 1.423985 5.649828 4.325530 1.494355 2.540710 2.521056 0.000000 4.178614 4.705865 4.706270 2.366661 1.398813 2.437039 1.395355 2.794740 3.816018 0.000000 4.857743 4.331742 4.332207 2.366230 1.400825 2.438213 2.795026 1.393302 3.801630 2.410026 0.000000 2.438161 3.817961 3.818165 4.512020 3.411834 2.187080 1.092918 3.436082 2.780698 2.147657 3.887638 0.000000 4.136041 2.917378 2.917809 4.507290 3.410543 2.194853 3.438451 1.093728 2.753205 3.888035 2.143085 4.362056 0.000000 4.874617 5.651383 5.651777 2.528058 2.098272 3.454249 2.205198 3.882044 4.740154 1.090475 3.361554 2.541887 4.974316 0.000000 5.869609 5.105282 5.105775 2.525548 2.099418 3.456250 3.882238 2.203951 4.720895 3.360738 1.090452 4.973939 2.536107 4.194227 0.000000 2.7055896 0.6133121 0.5530744 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= 116 116 116 116 116 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 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= 2775 NPrTT= 14778 LenC2= 2583 LenP2D= 9513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.73D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -659.551498957349 -659.602864531432 -0.051365574083 -659.563819451867 0.039045079565 -659.295631688071 0.268187763797 -659.295591988990 0.000039699081 -659.328236646043 -0.032644657053 -659.591001705868 -0.262765059825 -659.720959636935 -0.129957931067 -659.740547220605 -0.019587583670 -659.768102421957 -0.027555201352 -659.769597460611 -0.001495038654 -659.769874696529 -0.000277235918 -659.769890399616 -0.000015703087 -659.769891174131 -0.000000774515 -659.769891357142 -0.000000183011 -659.769891377428 -0.000000020286 -659.769891379250 -0.000000001822 -659.769891379615 -0.000000000366 -659.769891379642 -0.000000000026 -659.769891379642 0.000000000000 -659.769891380 20 6.577828888431e+02 -2.795912063882e+03 8.575232887380e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25668401. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80874995e-02 -2.97608091e-03 2.53928070e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 9 8 7 6 6 6 6 6 6 1 1 1 1 -0.009714741 -0.042026647 -0.000570980 -0.012243007 0.024776690 0.037994651 -0.013640677 0.024656023 -0.038792009 0.054738582 0.000292326 0.000009900 -0.029835405 -0.001031170 0.000008889 -0.020823935 -0.005413558 0.001161984 0.011689853 -0.010959830 0.000092449 0.009929060 0.011653893 0.000042635 0.025293825 -0.004790685 0.000147511 -0.010462080 -0.010249654 -0.000094899 -0.012140032 0.011583990 -0.000015455 -0.001991220 -0.003880129 0.000017613 -0.000685802 0.005286886 0.000009206 0.004954617 -0.004865720 -0.000014204 0.004930964 0.004967584 0.000002708 0.054738582 0.016675798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -659.781568977947 -659.781582770529 -0.000013792582 -659.781511714794 0.000071055736 -659.781609151089 -0.000097436296 -659.781615830088 -0.000006678998 -659.781615984042 -0.000000153954 -659.781616006348 -0.000000022306 -659.781616007351 -0.000000001003 -659.781616007482 -0.000000000131 -659.781616007506 -0.000000000024 -659.781616007508 -0.000000000002 -659.781616008 11 6.569758521873e+02 -2.770830790728e+03 8.455901173206e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25667611. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -24.321609 -24.313425 -24.313390 -18.774119 -14.165313 -10.168612 -9.982393 -9.981693 -9.974058 -9.969090 -9.968213 -1.200192 -1.127351 -1.118891 -1.038195 -0.858841 -0.780557 -0.753404 -0.676772 -0.641847 -0.600248 -0.544316 -0.536723 -0.527092 -0.491881 -0.474591 -0.456784 -0.447752 -0.438393 -0.403480 -0.402337 -0.399172 -0.377543 -0.376053 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13103 0.86123 1.03114 0.91047 1.36462 1.13887 1.40689 0.46657 0.35066 0.50193 1.13104 0.86123 1.03140 0.91394 1.36871 1.33077 1.20526 0.46925 0.46244 0.38941 1.13104 0.86123 1.03141 0.91395 1.36893 1.33033 1.20543 0.46942 0.46221 0.38955 1.13276 0.85892 0.98214 0.97140 0.80469 1.36669 1.11070 0.18658 0.48580 0.41435 1.15946 0.83079 0.87444 0.63594 0.96360 1.03249 1.00185 0.02632 0.08306 0.35141 1.17423 0.81420 0.75430 0.36016 0.86535 0.92801 0.85185 -0.11529 -0.17624 0.24637 1.17437 0.81405 0.75480 0.56612 0.92292 0.95396 0.74510 0.01074 0.12283 0.22201 1.17437 0.81405 0.75655 0.54407 0.92333 0.95038 0.74747 0.01695 0.10530 0.21733 1.17489 0.81375 0.81603 0.34784 0.90678 0.68165 0.69535 0.10729 0.10000 0.07947 1.17436 0.81421 0.76545 0.46517 0.92762 0.85654 0.81514 0.07704 0.09008 0.21009 1.17436 0.81421 0.76633 0.46076 0.92641 0.85811 0.81348 0.07434 0.09798 0.20937 0.50701 0.22224 0.50784 0.22657 0.50626 0.20323 0.50626 0.20314 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F O N C C C C C C H H H H -0.163409 -0.163456 -0.163510 -0.314018 0.040657 0.297062 -0.286897 -0.249797 0.276959 -0.195686 -0.195354 0.270747 0.265592 0.290510 0.290600 0.00000 3.81540985e-02 -4.10260465e-02 1.90297877e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0970 -0.1043 0.0005 0.1424 -83.4472 -52.0230 -64.3562 0.1700 -0.0175 0.0130 -16.8384 14.5858 2.2525 0.1700 -0.0175 0.0130 -61.3538 1.1117 -0.0065 10.6833 -0.9144 -0.0472 -0.5780 -1.7526 0.0154 0.0126 -1971.4875 -323.4891 -134.3555 2.0769 -0.9448 -1.2324 -0.0553 -0.6724 -0.1391 -313.5800 -303.1182 -91.5462 -0.0177 -0.2064 4.4002 0 -659.781616 4.72E-9 3.477E-4 -12.5189233,10.8442078,1.6747155,0.1263637,-0.0130293,0.0096853 C01 [X(C6H4F3N1O1)] 0.0381541 -0.041026 0.0001903 @ 0.000106260 0.000829227 0.000025457 -0.000035874 0.000053999 -0.000069267 0.000025808 0.000056708 0.000105214 0.000061344 0.000035034 -0.000000426 -0.000966257 -0.000140390 0.000007108 0.000004899 0.000351810 -0.000042685 -0.000334475 -0.000205793 0.000014764 -0.000134436 0.000144438 0.000013487 -0.000133678 -0.001215727 -0.000034545 0.000930024 0.000462422 -0.000007346 0.000765306 -0.000354465 -0.000002513 0.000012031 0.000189192 -0.000002374 -0.000114181 -0.000198997 -0.000002667 -0.000103716 0.000146399 -0.000001188 -0.000083057 -0.000153856 -0.000003022 159.06550959999998 AuxInfo=1/0/N:7,8,10,11,6,9,1,2,3,5,4/E:(1,2)(3,4)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.1/rA:15FFFO1NC3C3C3CC3C3HHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s5s7;s5s8;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000144023 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H4F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.06550959999998 0 1 AuxInfo=1/0/N:7,8,10,11,6,9,1,2,3,5,4/E:(1,2)(3,4)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.1/rA:15FFFO1NC3C3C3CC3C3HHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s5s7;s5s8;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11531.inp" -scrdir="/scratch/" chk=000144023-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 000144023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 16 14 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 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 1 1 0 2 0 0 0 0 0 0 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| 0.001215 0.000347 0.004269 0.001537 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.024570e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 608.4831631520 118 280 118 41 41 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 0 159.06550959999998 AuxInfo=1/0/N:7,8,10,11,6,9,1,2,3,5,4/E:(1,2)(3,4)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.1/rA:15FFFO1NC3C3C3CC3C3HHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s5s7;s5s8;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 2.275407 0.000000 2.275176 2.260086 0.000000 6.343886 6.329275 6.329727 0.000000 5.053127 5.042423 5.042864 1.324321 0.000000 2.420311 2.429238 2.429649 4.155620 2.831300 0.000000 2.783324 3.542978 3.543275 3.641444 2.433107 1.414722 0.000000 3.736259 3.024976 3.025405 3.639506 2.432921 1.418554 2.434506 0.000000 1.413717 1.423876 1.423985 5.649828 4.325530 1.494355 2.540711 2.521056 0.000000 4.178614 4.705865 4.706270 2.366662 1.398813 2.437038 1.395354 2.794740 3.816018 0.000000 4.857744 4.331742 4.332208 2.366230 1.400825 2.438214 2.795026 1.393303 3.801630 2.410026 0.000000 2.438161 3.817961 3.818165 4.512020 3.411833 2.187079 1.092917 3.436081 2.780699 2.147656 3.887637 0.000000 4.136042 2.917378 2.917809 4.507290 3.410543 2.194854 3.438451 1.093729 2.753205 3.888036 2.143086 4.362056 0.000000 4.874618 5.651384 5.651778 2.528058 2.098272 3.454249 2.205199 3.882044 4.740154 1.090475 3.361554 2.541887 4.974317 0.000000 5.869610 5.105282 5.105775 2.525548 2.099418 3.456250 3.882238 2.203952 4.720895 3.360739 1.090453 4.973939 2.536107 4.194227 0.000000 C6H4F3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.06550959999998 AuxInfo=1/0/N:7,8,10,11,6,9,1,2,3,5,4/E:(1,2)(3,4)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.1/rA:15FFFO1NC3C3C3CC3C3HHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s5s7;s5s8;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; 2.7055891 0.6133120 0.5530743 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= 2775 NPrTT= 14778 LenC2= 2583 LenP2D= 9513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.73D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -659.549470222319 -659.595353075666 -0.045882853346 -659.553827228526 0.041525847139 -659.142586514876 0.411240713650 -659.142557040521 0.000029474355 -658.558079333437 0.584477707084 -659.113708292064 -0.555628958626 -659.282725667348 -0.169017375285 -659.761270050728 -0.478544383380 -659.767886975309 -0.006616924580 -659.780768801499 -0.012881826190 -659.781473447256 -0.000704645757 -659.781602862864 -0.000129415607 -659.781612745420 -0.000009882556 -659.781616623749 -0.000003878329 -659.781616887320 -0.000000263571 -659.781616915127 -0.000000027806 -659.781616917097 -0.000000001971 -659.781616917167 -0.000000000070 -659.781616917180 -0.000000000013 -659.781616917176 0.000000000004 -659.781616917 21 6.569758424080e+02 -2.770830694117e+03 8.455900716400e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25667803. IVT= 61960 IEndB= 61960 NGot= 939524096 MDV= 914811406 LenX= 914811406 LenY= 914797041 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= 7021 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25656322. 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= 7021 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= 6.58D-15 2.08D-09 XBig12= 6.58D+02 2.37D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.58D-15 2.08D-09 XBig12= 5.89D+02 8.17D+00. 45 vectors produced by pass 2 Test12= 6.58D-15 2.08D-09 XBig12= 4.15D+00 4.10D-01. 45 vectors produced by pass 3 Test12= 6.58D-15 2.08D-09 XBig12= 4.31D-03 1.13D-02. 41 vectors produced by pass 4 Test12= 6.58D-15 2.08D-09 XBig12= 2.66D-06 2.12D-04. 9 vectors produced by pass 5 Test12= 6.58D-15 2.08D-09 XBig12= 3.07D-10 2.74D-06. 1 vectors produced by pass 6 Test12= 6.58D-15 2.08D-09 XBig12= 6.05D-14 3.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 231 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.281 -0.409 77.190 -0.001 0.001 36.865 355.233 0.136 156.648 0.005 0.003 57.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT376.800S 2017-07-19T06:02:10.000+02:00 -24.32161 -24.31342 -24.31339 -18.77412 -14.16531 -10.16861 -9.98239 -9.98169 -9.97406 -9.96909 -9.96821 -1.20019 -1.12735 -1.11889 -1.03819 -0.85884 -0.78056 -0.75340 -0.67677 -0.64185 -0.60025 -0.54432 -0.53672 -0.52709 -0.49188 -0.47459 -0.45678 -0.44775 -0.43839 -0.40348 -0.40234 -0.39917 -0.37754 -0.37605 -0.37241 -0.35823 -0.35556 -0.33659 -0.29000 -0.22541 -0.22116 -0.11889 -0.09263 -0.00059 0.01453 0.02615 0.05977 0.08112 0.08400 0.10955 0.11499 0.11827 0.13777 0.15483 0.18946 0.21737 0.22381 0.23316 0.25596 0.26408 0.28749 0.29242 0.30406 0.32238 0.32294 0.32866 0.35151 0.35206 0.38132 0.38848 0.40123 0.41539 0.43800 0.48567 0.54983 0.57071 0.58115 0.58534 0.59454 0.63134 0.68986 0.73431 0.75264 0.77606 0.79596 0.83453 0.84180 0.85802 0.89171 0.90080 0.90443 0.93944 0.96052 1.00803 1.01382 1.07049 1.07816 1.10288 1.12433 1.18030 1.24794 1.33692 1.41672 1.62515 1.74942 1.84143 2.16941 22.19113 22.39382 22.46304 22.52519 22.63138 22.67347 31.34951 41.50217 52.88340 52.92005 53.04630 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F O N C C C C C C H H H H -0.163410 -0.163456 -0.163510 -0.314018 0.040656 0.297060 -0.286897 -0.249804 0.276962 -0.195684 -0.195351 0.270748 0.265596 0.290510 0.290600 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F F F O N C C C C C C -0.163410 -0.163456 -0.163510 -0.314018 0.040656 0.297060 -0.016149 0.015792 0.276962 0.094826 0.095248 0.00000 -3.82925548e-02 4.08986787e-02 2.01483213e-04 1.21280890e+02 -4.09394557e-01 7.71897820e+01 -7.78920007e-04 1.38903599e-03 3.68645894e+01 -14.0349 -4.9483 -4.4721 -0.0001 0.0010 0.0013 21.0391 88.2174 163.9489 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 -10.8683 88.2171 163.9465 205.8555 294.8729 346.8876 360.0938 415.0515 449.8969 468.7150 522.2310 552.1437 570.1345 644.9990 684.9619 715.8839 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