Gaussian 09 GINC-KIMIK2023 CBGUSER 000249972 EM64L-G09RevD.01 2-Feb-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 291.1386095999998 0 1 AuxInfo=1/0/N:20,21,18,14,13,12,17,10,19,15,11,9,16,1,2,3,8,5,6,7,4/E:(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:29FFFOOO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s6s7;s4;;s8s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s5s17;s18;s19s20;s12;s13;s14;s17;s18;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9211.inp" -scrdir="/scratch/" chk=000249972.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 000249972 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 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 5 5 6 7 8 9 9 10 10 10 11 12 13 13 14 15 15 17 17 18 18 19 20 20 21 16 16 16 9 15 19 29 8 8 11 11 13 12 14 16 12 22 14 23 24 17 18 19 25 20 26 21 21 27 28 1.3429 1.3438 1.3439 1.3629 1.4139 1.3677 0.992 1.2212 1.2148 1.4725 1.4174 1.4088 1.3958 1.4121 1.4987 1.4063 1.1023 1.3868 1.0923 1.0955 1.3924 1.3988 1.4054 1.0874 1.3986 1.0889 1.4057 1.3972 1.0924 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 19 6 6 7 4 4 11 12 12 14 8 8 9 10 10 11 9 9 14 10 10 13 4 4 17 1 1 1 2 2 3 15 15 19 15 15 20 5 5 17 18 18 21 19 19 20 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 29 7 11 11 11 13 13 14 16 16 9 12 12 11 22 22 14 23 23 13 24 24 17 18 18 2 3 10 3 10 10 19 25 25 20 26 26 17 21 21 21 27 27 20 28 28 120.8233 112.4394 125.3452 116.6392 118.0152 114.5314 125.0868 120.3343 120.009 118.8333 121.1574 121.7943 119.0055 119.2002 120.2591 121.4248 118.316 119.6444 120.2016 120.1493 120.547 120.4254 119.0274 121.9484 113.9487 123.8434 103.6368 103.6414 116.0831 103.9361 114.0747 114.0266 116.1631 123.2642 120.5386 117.9131 120.2692 121.8045 114.9354 122.6878 122.3762 120.9718 119.4149 119.6128 118.7285 120.8899 120.3802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 15 15 9 9 29 29 6 6 7 7 4 4 13 13 4 4 11 11 14 14 16 16 12 12 16 16 12 12 12 14 14 14 8 8 9 9 9 9 23 23 4 4 18 18 4 4 17 17 15 15 25 25 15 15 26 26 5 5 17 17 18 18 27 27 4 4 4 4 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 15 15 19 19 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 13 17 18 17 21 9 12 9 12 8 12 8 12 14 23 14 23 11 22 11 22 13 24 13 24 1 2 3 1 2 3 10 22 10 22 10 24 10 24 19 25 19 25 20 26 20 26 5 21 5 21 21 27 21 27 20 28 20 28 19 28 19 28 169.3564 -13.155 -51.078 134.564 -178.4097 1.8681 -175.216 4.8124 4.9986 -174.973 -1.4952 178.4764 -179.1142 0.8573 -178.0132 1.2002 -0.6604 178.553 -0.2866 179.7651 179.9323 -0.0159 0.4917 -179.358 -179.7325 0.4178 -179.447 -59.0343 60.1737 0.7745 121.1872 -119.6048 179.5918 -0.4583 -0.3806 179.5693 -0.0158 179.836 -179.2296 0.6222 -173.7983 4.0824 -0.0085 177.8722 173.905 -4.7971 -0.3306 -179.0328 -179.738 -0.0149 2.3195 -177.9574 0.7034 -179.5349 179.3844 -0.8538 -179.919 -0.3526 0.3794 179.9458 -0.7308 179.7005 179.5079 -0.0608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 10153 NPrTT= 53766 LenC2= 8476 LenP2D= 27751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.34D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00178 0.00236 0.01572 0.01598 0.01744 0.01943 0.02013 0.02030 0.02052 0.02067 0.02072 0.02103 0.02106 0.02107 0.02113 0.02119 0.02121 0.02141 0.02161 0.02239 0.02402 0.02822 0.09712 0.10737 0.11328 0.15159 0.15709 0.15918 0.15995 0.16000 0.16010 0.16045 0.16091 0.20010 0.21906 0.21994 0.22456 0.22815 0.23418 0.23780 0.24272 0.24425 0.24984 0.25155 0.25323 0.25930 0.27066 0.27575 0.29246 0.33361 0.33803 0.34230 0.34549 0.34767 0.34941 0.35145 0.35311 0.37416 0.40535 0.41181 0.41574 0.41872 0.42191 0.42751 0.44447 0.45075 0.45320 0.45851 0.46306 0.46806 0.47612 0.49208 0.51370 0.52372 0.55054 0.55355 0.57282 0.69276 0.89541 0.95504 RFO step: Lambda=-5.89236423D-08. 1 2 3 0.00194211 0.00000328 0.00000000 0.00000112 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.68517 2.69226 2.66365 2.62005 2.70628 2.64860 1.86947 2.44711 2.42995 2.80191 2.69639 2.68621 2.65402 2.68050 2.83405 2.66309 2.06557 2.64878 2.06516 2.06811 2.65997 2.66289 2.67081 2.06607 2.66874 2.06456 2.67898 2.66887 2.06850 2.07284 2.11696 1.94222 2.16998 2.03748 2.07540 2.07049 2.14723 2.06534 2.09309 2.10795 2.08197 2.13799 2.03568 2.10950 2.09274 2.12155 2.06888 2.10655 2.08108 2.09554 2.09862 2.09571 2.08884 2.10729 2.02964 2.14118 1.83652 1.86596 1.95929 1.85631 1.96301 1.97338 2.06073 2.13413 2.08805 2.06047 2.09049 2.13211 2.02653 2.14736 2.10928 2.11206 2.08619 2.08493 2.08253 2.10257 2.09805 2.86537 -0.29296 -0.99162 2.25527 -3.10256 0.03354 -2.65709 0.47933 0.51074 -2.63603 0.00934 -3.12686 -3.11632 0.03067 -3.13123 0.00423 -0.00632 3.12914 0.01280 -3.13189 3.13372 -0.01098 0.01135 -3.12303 -3.10987 0.03893 2.33087 -1.88500 0.21798 -0.83127 1.23604 -2.94416 3.11257 -0.02601 -0.03411 3.11049 -0.01445 3.11996 3.13333 -0.01545 -3.04629 0.06983 -0.01689 3.09923 3.04686 -0.07869 0.01280 -3.11275 -3.13942 0.00753 0.02695 -3.10928 0.00077 -3.13976 3.12592 -0.01461 -3.13058 0.00273 0.00527 3.13858 -0.00953 3.14032 3.13100 -0.00234 -0.00005 0.00007 -0.00008 0.00002 0.00000 -0.00003 0.00000 0.00006 0.00006 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00001 0.00003 -0.00004 -0.00005 0.00005 0.00000 0.00001 -0.00002 0.00002 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -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 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00005 0.00000 -0.00004 0.00001 0.00000 0.00005 0.00010 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00002 -0.00002 0.00004 -0.00003 -0.00012 0.00013 0.00000 0.00002 -0.00007 0.00005 -0.00004 0.00001 0.00004 -0.00003 -0.00003 0.00006 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00012 0.00009 0.00004 -0.00003 0.00006 -0.00005 -0.00009 0.00022 -0.00012 -0.00002 -0.00004 0.00006 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00223 0.00245 -0.00308 -0.00308 -0.00017 -0.00027 0.00009 0.00010 0.00015 0.00016 0.00024 0.00023 0.00003 0.00002 -0.00026 -0.00017 -0.00004 0.00005 -0.00002 -0.00010 -0.00003 -0.00011 -0.00001 -0.00006 0.00001 -0.00005 0.00100 0.00108 0.00104 0.00098 0.00107 0.00102 0.00000 0.00008 0.00001 0.00009 0.00004 0.00009 -0.00005 0.00000 0.00006 0.00002 0.00007 0.00002 -0.00009 0.00000 -0.00008 0.00001 -0.00010 0.00000 -0.00005 0.00005 0.00003 0.00006 -0.00007 -0.00004 0.00005 0.00004 -0.00005 -0.00007 0.00004 0.00005 0.00001 0.00002 -0.00009 0.00012 -0.00005 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00004 -0.00008 0.00002 0.00000 0.00003 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00010 -0.00005 -0.00001 -0.00006 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00027 -0.00034 -0.00032 -0.00042 -0.00023 -0.00032 -0.00032 -0.00035 -0.00034 0.00026 0.00025 0.00003 0.00003 -0.00025 -0.00031 -0.00001 -0.00007 0.00018 -0.00002 -0.00041 -0.00060 -0.00016 0.00009 0.00042 0.00067 0.00109 0.00098 0.00096 0.00051 0.00040 0.00038 -0.00011 0.00008 -0.00011 0.00008 0.00007 -0.00018 0.00014 -0.00011 0.00001 0.00000 -0.00001 -0.00002 0.00006 0.00000 0.00008 0.00002 0.00012 -0.00007 0.00012 -0.00007 -0.00007 -0.00007 -0.00001 0.00000 -0.00012 -0.00012 0.00008 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00008 0.00012 -0.00011 -0.00008 0.00000 -0.00005 0.00000 0.00003 0.00009 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00004 0.00000 0.00005 -0.00005 -0.00013 0.00014 0.00000 0.00001 -0.00009 0.00007 -0.00005 0.00004 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00016 0.00012 0.00004 -0.00006 0.00016 -0.00010 -0.00010 0.00016 -0.00006 -0.00001 -0.00005 0.00006 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00226 0.00272 -0.00341 -0.00340 -0.00059 -0.00050 -0.00023 -0.00022 -0.00020 -0.00018 0.00049 0.00048 0.00006 0.00004 -0.00051 -0.00048 -0.00005 -0.00003 0.00016 -0.00012 -0.00044 -0.00071 -0.00017 0.00003 0.00042 0.00062 0.00209 0.00206 0.00200 0.00150 0.00146 0.00140 -0.00011 0.00016 -0.00010 0.00017 0.00011 -0.00008 0.00009 -0.00011 0.00007 0.00002 0.00006 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00002 -0.00007 0.00007 -0.00002 -0.00004 -0.00001 -0.00007 -0.00004 -0.00007 -0.00008 0.00003 0.00002 0.00003 0.00004 0.00000 0.00001 2.68509 2.69238 2.66354 2.61998 2.70628 2.64856 1.86947 2.44713 2.43004 2.80193 2.69637 2.68622 2.65404 2.68050 2.83409 2.66307 2.06557 2.64879 2.06516 2.06810 2.65993 2.66289 2.67084 2.06607 2.66876 2.06456 2.67899 2.66886 2.06850 2.07284 2.11701 1.94226 2.16998 2.03753 2.07536 2.07036 2.14737 2.06535 2.09309 2.10786 2.08204 2.13795 2.03572 2.10951 2.09274 2.12154 2.06891 2.10655 2.08105 2.09557 2.09861 2.09568 2.08887 2.10712 2.02976 2.14122 1.83646 1.86612 1.95919 1.85620 1.96317 1.97332 2.06071 2.13408 2.08811 2.06045 2.09051 2.13211 2.02654 2.14737 2.10926 2.11204 2.08620 2.08494 2.08256 2.10254 2.09806 2.86763 -0.29023 -0.99503 2.25187 -3.10315 0.03304 -2.65732 0.47911 0.51054 -2.63622 0.00984 -3.12638 -3.11626 0.03071 -3.13174 0.00375 -0.00638 3.12911 0.01296 -3.13201 3.13328 -0.01169 0.01118 -3.12301 -3.10945 0.03955 2.33296 -1.88295 0.21998 -0.82977 1.23750 -2.94276 3.11246 -0.02586 -0.03421 3.11066 -0.01434 3.11988 3.13341 -0.01556 -3.04622 0.06984 -0.01683 3.09923 3.04684 -0.07869 0.01280 -3.11273 -3.13940 0.00746 0.02702 -3.10930 0.00072 -3.13977 3.12585 -0.01465 -3.13065 0.00266 0.00529 3.13860 -0.00950 3.14036 3.13100 -0.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000018 0.008755 0.001943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.232652e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 5 5 6 7 8 9 9 10 10 10 11 12 13 13 14 15 15 17 17 18 18 19 20 20 21 16 16 16 9 15 19 29 8 8 11 11 13 12 14 16 12 22 14 23 24 17 18 19 25 20 26 21 21 27 28 1.4209 1.4247 1.4095 1.3865 1.4321 1.4016 0.9893 1.295 1.2859 1.4827 1.4269 1.4215 1.4044 1.4185 1.4997 1.4092 1.0931 1.4017 1.0928 1.0944 1.4076 1.4091 1.4133 1.0933 1.4122 1.0925 1.4177 1.4123 1.0946 1.0969 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 19 6 6 7 4 4 11 12 12 14 8 8 9 10 10 11 9 9 14 10 10 13 4 4 17 1 1 1 2 2 3 15 15 19 15 15 20 5 5 17 18 18 21 19 19 20 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 29 7 11 11 11 13 13 14 16 16 9 12 12 11 22 22 14 23 23 13 24 24 17 18 18 2 3 10 3 10 10 19 25 25 20 26 26 17 21 21 21 27 27 20 28 28 121.293 111.2811 124.3305 116.739 118.9119 118.6304 123.0274 118.3355 119.925 120.7766 119.288 122.4981 116.6358 120.8655 119.9054 121.5561 118.5383 120.6965 119.2371 120.0655 120.2418 120.0751 119.6818 120.7386 116.2897 122.6806 105.2246 106.9116 112.2591 106.3585 112.472 113.0664 118.0709 122.2767 119.6365 118.0561 119.7762 122.161 116.1115 123.0349 120.8529 121.0121 119.5299 119.458 119.3201 120.4686 120.2096 -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 = 0.0001|-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|-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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 15 15 9 9 29 29 6 6 7 7 4 4 13 13 4 4 11 11 14 14 16 16 12 12 16 16 12 12 12 14 14 14 8 8 9 9 9 9 23 23 4 4 18 18 4 4 17 17 15 15 25 25 15 15 26 26 5 5 17 17 18 18 27 4 4 4 4 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 15 15 19 19 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 13 17 18 17 21 9 12 9 12 8 12 8 12 14 23 14 23 11 22 11 22 13 24 13 24 1 2 3 1 2 3 10 22 10 22 10 24 10 24 19 25 19 25 20 26 20 26 5 21 5 21 21 27 21 27 20 28 20 28 19 28 19 164.1735 -16.7851 -56.8158 129.2172 -177.7637 1.9217 -152.2399 27.4634 29.263 -151.0337 0.5352 -179.1559 -178.5517 1.7572 -179.4064 0.2423 -0.3624 179.2863 0.7337 -179.4439 179.5488 -0.6288 0.6502 -178.9367 -178.1826 2.2305 133.549 -108.0027 12.4895 -47.6284 70.8199 -168.6879 178.3373 -1.4905 -1.9542 178.218 -0.8278 178.7607 179.5263 -0.8851 -174.5397 4.0007 -0.9676 177.5729 174.5725 -4.5088 0.7336 -178.3477 -179.8757 0.4315 1.5441 -178.1488 0.044 -179.8951 179.102 -0.8371 -179.3693 0.1566 0.3017 179.8276 -0.5458 179.927 179.3933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 291.1386095999998 AuxInfo=1/0/N:20,21,18,14,13,12,17,10,19,15,11,9,16,1,2,3,8,5,6,7,4/E:(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:29FFFOOO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s6s7;s4;;s8s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s5s17;s18;s19s20;s12;s13;s14;s17;s18;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.111872 0.000000 2.112056 2.117047 0.000000 6.397581 6.310944 6.303562 0.000000 8.511236 8.910763 9.498802 4.789081 0.000000 6.307186 5.125639 5.170303 3.975207 8.346531 0.000000 7.143721 6.428502 6.402912 2.399390 6.885466 2.164110 0.000000 6.142208 5.288441 5.294636 2.759327 7.238758 1.221202 1.214766 0.000000 5.045952 4.993771 4.997836 1.362900 5.261773 3.594356 2.794804 2.525225 0.000000 2.412306 2.386429 2.385904 4.159940 7.173166 4.102260 4.733733 3.766986 2.801310 0.000000 4.841847 4.303356 4.309363 2.338947 6.527107 2.296143 2.307472 1.472535 1.417409 2.429813 0.000000 3.678227 2.975757 2.983632 3.634906 7.374382 2.707265 3.565971 2.480760 2.435469 1.395780 1.406268 0.000000 4.206468 4.666434 4.660851 2.459612 4.987709 4.747240 4.200025 3.811296 1.408828 2.430595 2.451709 2.815079 0.000000 2.819812 3.495092 3.484511 3.696870 6.053486 4.941012 4.981643 4.283017 2.416727 1.412129 2.810690 2.431844 1.386761 0.000000 7.105246 7.272952 7.329666 1.413868 3.597080 5.365906 3.659209 4.152679 2.414796 5.096268 3.657110 4.840949 2.910470 4.291909 0.000000 1.342874 1.343797 1.343945 5.657582 8.410082 5.021898 6.046481 4.971059 4.299927 1.498716 3.792320 2.492392 3.807937 2.535793 6.574836 0.000000 7.092573 7.311007 7.677896 2.453791 2.338114 6.127658 4.634979 4.975839 3.024049 5.331423 4.302553 5.301366 3.093774 4.370547 1.392360 6.726076 0.000000 8.186778 8.462358 8.281032 2.358249 4.159106 6.136779 4.204567 4.925369 3.505199 6.190153 4.645802 5.882582 4.013005 5.382448 1.398823 7.664294 2.462677 0.000000 8.222316 8.595955 8.950437 3.695701 1.367742 7.478454 5.847588 6.310331 4.379148 6.629086 5.689298 6.684518 4.307315 5.550539 2.374775 7.983438 1.405427 2.792868 0.000000 9.168936 9.577378 9.465776 3.643696 3.684645 7.486223 5.522192 6.273450 4.724801 7.328275 5.951829 7.148196 5.004254 6.369063 2.396772 8.776453 2.830120 1.398607 2.411695 0.000000 9.197484 9.652106 9.779054 4.179643 2.433794 8.090337 6.241964 6.882702 5.092854 7.532574 6.405541 7.508468 5.139668 6.454469 2.772775 8.931716 2.463119 2.433026 1.405690 1.397220 0.000000 4.046299 2.868462 2.883517 4.497583 8.376685 2.364459 3.867007 2.662160 3.426592 2.183492 2.159450 1.102303 3.917230 3.441732 5.787698 2.718882 6.291892 6.783455 7.689290 8.090136 8.501920 0.000000 4.854367 5.575079 5.560586 2.747148 4.218030 5.719732 4.881405 4.695821 2.173977 3.421581 3.442094 3.907294 1.092308 2.153567 2.636207 4.687693 2.588556 3.630914 3.569610 4.381783 4.369502 5.009432 0.000000 2.493269 3.753298 3.732223 4.595406 6.212264 6.013735 6.056525 5.378477 3.406114 2.181994 3.906169 3.426195 2.144195 1.095509 4.963386 2.763082 4.857504 6.006133 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6.564776 2.367083 2.386508 1.482709 1.426866 2.435569 0.000000 3.601491 3.435816 2.785409 3.715877 7.390198 2.759262 3.580719 2.461286 2.466803 1.404444 1.409249 0.000000 4.270884 4.389820 4.867767 2.468053 5.142076 4.784651 4.321259 3.828425 1.421480 2.445294 2.445795 2.825084 0.000000 2.920637 3.113065 3.728091 3.738134 6.170045 4.987743 5.068168 4.295810 2.453479 1.418460 2.814727 2.443793 1.401676 0.000000 7.176840 7.119514 7.488772 1.432101 3.674591 5.458335 4.014665 4.291938 2.456804 5.147061 3.732814 4.909175 2.926576 4.321227 0.000000 1.420930 1.424681 1.409543 5.726927 8.407754 5.096652 6.079799 4.984613 4.341133 1.499717 3.816153 2.525299 3.809463 2.518436 6.611598 0.000000 7.385933 6.987264 7.752286 2.468382 2.388640 6.031163 4.988033 5.026731 3.089505 5.392361 4.335785 5.333955 3.207078 4.467402 1.407598 6.760020 0.000000 8.105992 8.316177 8.553456 2.413339 4.234374 6.418112 4.609332 5.181002 3.549771 6.233331 4.778029 5.992091 3.968104 5.356907 1.409140 7.692372 2.471642 0.000000 8.495340 8.116257 9.045882 3.740649 1.401581 7.415334 6.258822 6.403657 4.448359 6.661888 5.737497 6.712589 4.388745 5.606426 2.418909 7.974548 1.413332 2.834265 0.000000 9.122969 9.273191 9.734021 3.703951 3.747860 7.727815 5.962867 6.522404 4.775681 7.352233 6.074100 7.240480 4.966918 6.331475 2.419104 8.770948 2.834117 1.412237 2.442380 0.000000 9.306339 9.194965 9.964184 4.230771 2.478015 8.173981 6.682423 7.055788 5.149264 7.547992 6.487339 7.560918 5.150741 6.448009 2.802848 8.905870 2.462176 2.458502 1.417656 1.412304 0.000000 3.929176 3.653052 2.453603 4.575146 8.342249 2.415576 3.828362 2.621885 3.444889 2.184947 2.156980 1.093051 3.917796 3.445749 5.850771 2.767031 6.292105 6.914519 7.689365 8.200205 8.549398 0.000000 4.955645 5.140775 5.842774 2.718965 4.451062 5.752163 5.022788 4.719092 2.175401 3.436389 3.436824 3.917916 1.092834 2.166520 2.615396 4.683525 2.745210 3.498338 3.682175 4.268898 4.354435 5.010597 0.000000 2.696862 3.073198 4.091609 4.626991 6.367571 6.055610 6.140606 5.389698 3.441913 2.183027 3.908938 3.435015 2.163702 1.094395 4.981104 2.724921 4.976264 5.935561 5.935111 6.752794 6.760840 4.354089 2.491148 0.000000 6.945733 6.254445 7.169750 2.741626 2.589417 5.634403 5.011780 4.795239 2.977736 4.901650 4.033475 4.870842 3.039309 4.094644 2.195519 6.189519 1.093319 3.468029 2.172801 3.926987 3.447298 5.783690 2.811846 4.620381 0.000000 8.201776 8.624484 8.585924 2.609135 5.325746 6.302401 4.279956 5.032247 3.732134 6.383287 4.790002 6.028448 4.306419 5.635530 2.169874 7.839078 3.449993 1.092517 3.926327 2.197857 3.459109 6.880440 3.994615 6.276546 4.357792 0.000000 9.935505 10.233720 10.607940 4.580915 4.641889 8.547558 6.633222 7.317197 5.680322 8.250643 6.944392 8.126573 5.880171 7.226992 3.414367 9.663350 3.928693 2.171724 3.433261 1.094602 2.171006 9.071013 5.167082 7.617460 5.021460 2.533477 0.000000 10.228653 10.103967 10.976242 5.327223 2.747538 9.251295 7.752368 8.144862 6.229666 8.554738 7.575196 8.625035 6.151462 7.404164 3.899746 9.875840 3.455865 3.450253 2.188595 2.180999 1.096901 9.622079 5.289896 7.626842 4.351601 4.367235 2.502541 0.000000 9.823693 9.224133 10.478731 5.677641 0.989281 9.107396 8.136934 8.201525 6.261250 8.156632 7.501282 8.348478 6.016101 7.052240 4.401308 9.328755 3.236575 4.715637 1.987358 3.946694 2.547704 9.312222 5.244278 7.185611 3.563137 5.798420 4.671001 2.395640 0.000000 0.4696055 0.1557823 0.1292072 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= 219 219 219 219 219 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10153 NPrTT= 53766 LenC2= 8452 LenP2D= 27512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.57D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1153.47213392596 -1153.63013294474 -0.157999018785 -1153.86700145953 -0.236868514785 -1153.89062899838 -0.023627538857 -1153.90397322800 -0.013344229613 -1153.90902421728 -0.005050989284 -1153.91235632949 -0.003332112209 -1153.91255005663 -0.000193727143 -1153.91255939104 -0.000009334412 -1153.91262189522 -0.000062504181 -1153.91262182720 0.000000068024 -1153.91262219563 -0.000000368433 -1153.91262220792 -0.000000012291 -1153.91262234488 -0.000000136951 -1153.91262235333 -0.000000008452 -1153.91262235362 -0.000000000289 -1153.91262235358 0.000000000034 -1153.91262235360 -0.000000000014 -1153.91262235 18 1.150492500782e+03 -5.984891474030e+03 2.043240737850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49293223e+00 -2.03500252e+00 -2.27995783e-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 25 26 27 28 29 9 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009693011 -0.071121139 -0.002832957 -0.020684481 0.030622449 0.064644921 -0.027654638 0.034549685 -0.060002947 0.014100213 -0.009555210 -0.000570047 0.007427766 -0.019293068 0.021379015 -0.078593658 0.059627716 0.014139786 0.090079697 0.038992872 -0.011657231 -0.015499715 -0.069291292 -0.001479634 -0.003905726 0.010072302 0.000161327 0.001235635 -0.008630032 -0.000066594 -0.013760591 -0.020129025 0.000295431 -0.005253286 0.015718320 0.000865061 0.008770255 -0.002929574 -0.001105048 -0.010912113 -0.009039032 0.000098286 -0.003848747 0.007529178 -0.006505498 0.032890210 0.006775464 -0.001604615 0.003776449 0.001122818 -0.000585856 0.003051669 0.002728197 -0.004325011 -0.003092863 0.002743594 -0.003820287 0.007561245 0.002744736 -0.009932247 0.000296618 -0.000432981 0.000947123 0.004090338 -0.003028028 -0.000322158 -0.000015536 0.000734567 -0.000072323 -0.001771416 0.001114137 -0.000073731 -0.001253984 -0.000715391 0.002773946 -0.001509129 0.001773231 -0.000785466 0.001394917 0.000093162 -0.001098092 0.006296000 -0.004045038 0.001376749 -0.002908137 0.001267381 0.000158099 0.090079697 0.022779555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1153.95030050056 -1153.95038430473 -0.000083804166 -1153.95038021699 0.000004087735 -1153.95038469505 -0.000004478055 -1153.95038519577 -0.000000500718 -1153.95038534941 -0.000000153640 -1153.95038537426 -0.000000024853 -1153.95038537448 -0.000000000223 -1153.95038537452 -0.000000000038 -1153.95038537452 0.000000000000 -1153.95038537 10 1.148905661833e+03 -5.924648776867e+03 2.014180664431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13104 0.86124 1.03067 0.91467 1.39755 1.26158 1.24787 0.49066 0.41749 0.41232 1.13104 0.86123 1.03148 0.91404 1.40747 1.33203 1.16485 0.49608 0.45851 0.36581 1.13102 0.86123 1.03126 0.91090 1.26225 1.24248 1.40620 0.40765 0.40574 0.49940 1.13227 0.85936 0.94279 0.90934 0.96450 1.19559 1.28865 0.15429 0.35803 0.45293 1.13231 0.85944 0.94915 0.89898 1.13612 1.19186 1.12716 0.34371 0.41050 0.38020 1.13277 0.85881 0.99225 0.93160 1.03795 1.23132 1.01256 0.29993 0.37712 0.32446 1.13279 0.85877 0.99608 0.92872 0.95951 1.30154 1.01594 0.24794 0.40088 0.32375 1.15966 0.83050 0.89264 0.65046 0.95621 0.99358 0.96079 0.13972 0.18025 0.22602 1.17445 0.81392 0.77828 0.30947 0.78598 0.94389 0.80098 -0.05278 0.03653 0.17368 1.17424 0.81408 0.75248 0.40147 0.87170 0.92577 0.84845 -0.11511 -0.23584 0.23301 1.17431 0.81388 0.75674 0.39817 0.93834 0.77874 0.87508 -0.15611 -0.06332 0.21683 1.17436 0.81393 0.75335 0.61666 0.93626 0.94591 0.73632 0.15112 0.15437 0.20029 1.17431 0.81408 0.75139 0.52558 0.94372 0.90528 0.79000 0.08467 0.06179 0.24945 1.17441 0.81398 0.75672 0.57180 0.91240 0.95678 0.73450 0.03952 0.15502 0.20701 1.17446 0.81400 0.77518 0.32153 0.78951 0.80483 0.93419 -0.02291 0.09958 -0.07997 1.17488 0.81372 0.81432 0.35592 0.88111 0.71062 0.69390 0.10810 0.10520 0.07963 1.17427 0.81410 0.74541 0.54108 0.90485 0.84910 0.90072 0.16967 0.20145 0.17971 1.17433 0.81414 0.74908 0.55856 0.87943 0.85191 0.90194 0.07468 0.20983 0.19356 1.17448 0.81402 0.77753 0.31320 0.92979 0.80511 0.78763 -0.05808 0.11538 0.00971 1.17443 0.81415 0.75884 0.51236 0.90050 0.80781 0.89155 0.08925 0.12119 0.07998 1.17432 0.81417 0.74436 0.55068 0.89670 0.85651 0.88243 0.15225 0.22694 0.10975 0.50168 0.18404 0.50908 0.20454 0.51033 0.22102 0.50677 0.20149 0.50942 0.21941 0.51416 0.24842 0.51196 0.25815 0.48259 0.15467 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 25 26 27 28 29 F F F O O O O N C C C C C C C C C C C C C H H H H H H H H -0.165083 -0.162549 -0.158121 -0.257754 -0.429420 -0.198770 -0.165933 0.010172 0.235593 0.329755 0.267341 -0.482583 -0.300273 -0.322140 0.389602 0.262610 -0.480364 -0.407441 0.331236 -0.150053 -0.408113 0.314283 0.286373 0.268648 0.291744 0.271176 0.237420 0.229898 0.362748 0.00000 2.54117175e+00 -2.10580463e+00 -3.36551591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4590 -5.3524 -0.8554 8.4320 -106.5707 -131.6609 -118.8023 -14.8461 1.9334 -1.7673 12.4406 -12.6496 0.2090 -14.8461 1.9334 -1.7673 247.9917 -88.5271 6.0707 36.2289 -52.7029 11.7730 18.8777 3.5787 10.8599 -13.9693 -6328.1536 -2221.2539 -628.2022 -323.1829 -9.8142 220.0996 105.8071 -128.6678 125.0845 -1370.3200 -1171.8444 -433.8617 -95.9060 55.3603 47.4473 0 -1153.9503854 5.063E-9 2.579E-5 9.2492823,-9.4046688,0.1553865,-11.0377302,1.4374604,-1.3139671 C01 [X(C13H8F3N1O4)] 2.5411718 -2.1058046 -0.3365516 @ 0.000025933 0.000028502 0.000048507 -0.000030774 -0.000028210 0.000055376 0.000059213 -0.000042557 0.000020096 0.000003973 0.000019839 0.000014531 0.000004006 0.000016842 -0.000024493 -0.000029813 0.000038741 0.000025428 0.000061231 0.000005674 -0.000032873 -0.000003686 -0.000016103 0.000006640 -0.000010132 -0.000015854 -0.000014683 0.000039579 -0.000029004 -0.000076235 -0.000010189 -0.000046124 -0.000011196 0.000012432 0.000033162 0.000028276 -0.000005259 0.000012847 0.000005092 -0.000020678 -0.000000342 0.000029953 0.000004894 -0.000010056 0.000010889 -0.000079865 0.000065504 -0.000066146 0.000000806 0.000006671 -0.000011648 -0.000008054 0.000002959 -0.000005821 0.000002788 -0.000020269 0.000038616 0.000007294 -0.000015064 0.000004568 -0.000005274 0.000007470 -0.000016827 -0.000003145 0.000002315 -0.000016606 -0.000004445 0.000002706 -0.000005543 -0.000005082 0.000007633 -0.000009917 0.000003959 0.000003084 0.000000799 0.000000659 -0.000005834 -0.000000497 -0.000001901 -0.000007722 -0.000000797 -0.000001473 -0.000008463 0.000004159 -0.000006996 -0.000008347 0.000000351 291.1386095999998 AuxInfo=1/0/N:20,21,18,14,13,12,17,10,19,15,11,9,16,1,2,3,8,5,6,7,4/E:(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:29FFFOOO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s6s7;s4;;s8s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s5s17;s18;s19s20;s12;s13;s14;s17;s18;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000249972 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H8F3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.1386095999998 0 1 AuxInfo=1/0/N:20,21,18,14,13,12,17,10,19,15,11,9,16,1,2,3,8,5,6,7,4/E:(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:29FFFOOO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s6s7;s4;;s8s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s5s17;s18;s19s20;s12;s13;s14;s17;s18;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10620.inp" -scrdir="/scratch/" chk=000249972-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 000249972 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 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000172 0.000055 0.090889 0.028592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.748253e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1607.6120794148 226 536 226 76 76 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 29 29 29 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 0 0 0 0 0 291.1386095999998 AuxInfo=1/0/N:20,21,18,14,13,12,17,10,19,15,11,9,16,1,2,3,8,5,6,7,4/E:(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:29FFFOOO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s6s7;s4;;s8s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s5s17;s18;s19s20;s12;s13;s14;s17;s18;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260968 0.000000 2.274006 2.268855 0.000000 6.412239 6.390173 6.418592 0.000000 8.963564 8.312704 9.530906 4.855699 0.000000 6.260121 5.803974 4.836756 4.098115 8.169498 0.000000 6.961553 6.963042 6.176661 2.687610 7.300906 2.282224 0.000000 5.998412 5.803518 5.024930 2.888039 7.289548 1.294953 1.285875 0.000000 5.056044 5.040712 5.078019 1.386472 5.360819 3.642634 2.931622 2.551019 0.000000 2.425409 2.431508 2.427430 4.227451 7.224336 4.149980 4.773542 3.763053 2.841794 0.000000 4.759517 4.635066 4.190503 2.419524 6.564776 2.367082 2.386508 1.482708 1.426866 2.435569 0.000000 3.601491 3.435816 2.785409 3.715877 7.390198 2.759261 3.580719 2.461286 2.466804 1.404445 1.409249 0.000000 4.270884 4.389821 4.867767 2.468054 5.142076 4.784651 4.321259 3.828424 1.421481 2.445295 2.445796 2.825085 0.000000 2.920638 3.113066 3.728091 3.738133 6.170045 4.987742 5.068167 4.295809 2.453479 1.418460 2.814727 2.443793 1.401676 0.000000 7.176840 7.119514 7.488771 1.432101 3.674591 5.458334 4.014665 4.291938 2.456803 5.147061 3.732814 4.909175 2.926576 4.321227 0.000000 1.420930 1.424681 1.409543 5.726928 8.407754 5.096652 6.079799 4.984613 4.341134 1.499717 3.816154 2.525299 3.809464 2.518437 6.611598 0.000000 7.385933 6.987264 7.752285 2.468382 2.388640 6.031162 4.988032 5.026731 3.089504 5.392361 4.335785 5.333955 3.207078 4.467402 1.407597 6.760020 0.000000 8.105992 8.316177 8.553456 2.413339 4.234373 6.418112 4.609332 5.181002 3.549771 6.233331 4.778029 5.992092 3.968104 5.356907 1.409140 7.692373 2.471641 0.000000 8.495340 8.116257 9.045882 3.740649 1.401581 7.415334 6.258822 6.403657 4.448359 6.661888 5.737497 6.712589 4.388745 5.606425 2.418909 7.974548 1.413333 2.834264 0.000000 9.122970 9.273192 9.734021 3.703952 3.747860 7.727815 5.962867 6.522404 4.775681 7.352234 6.074101 7.240481 4.966918 6.331475 2.419104 8.770949 2.834117 1.412237 2.442381 0.000000 9.306339 9.194966 9.964184 4.230771 2.478015 8.173980 6.682423 7.055788 5.149263 7.547992 6.487339 7.560918 5.150741 6.448009 2.802848 8.905871 2.462177 2.458501 1.417657 1.412304 0.000000 3.929176 3.653052 2.453603 4.575146 8.342249 2.415576 3.828361 2.621885 3.444890 2.184947 2.156980 1.093051 3.917797 3.445749 5.850771 2.767032 6.292105 6.914519 7.689365 8.200205 8.549398 0.000000 4.955646 5.140776 5.842774 2.718964 4.451062 5.752163 5.022788 4.719092 2.175402 3.436389 3.436825 3.917916 1.092833 2.166520 2.615396 4.683526 2.745209 3.498337 3.682174 4.268898 4.354434 5.010597 0.000000 2.696862 3.073199 4.091610 4.626990 6.367571 6.055609 6.140605 5.389698 3.441913 2.183027 3.908938 3.435015 2.163702 1.094395 4.981103 2.724922 4.976263 5.935561 5.935110 6.752794 6.760840 4.354089 2.491148 0.000000 6.945733 6.254445 7.169750 2.741626 2.589417 5.634402 5.011779 4.795238 2.977737 4.901650 4.033474 4.870842 3.039309 4.094644 2.195520 6.189519 1.093319 3.468029 2.172802 3.926988 3.447299 5.783690 2.811846 4.620380 0.000000 8.201776 8.624484 8.585924 2.609135 5.325747 6.302400 4.279955 5.032246 3.732133 6.383287 4.790002 6.028448 4.306419 5.635529 2.169874 7.839079 3.449993 1.092518 3.926328 2.197857 3.459109 6.880440 3.994615 6.276545 4.357793 0.000000 9.935504 10.233720 10.607939 4.580915 4.641889 8.547557 6.633221 7.317197 5.680321 8.250642 6.944391 8.126572 5.880171 7.226991 3.414367 9.663350 3.928692 2.171723 3.433261 1.094601 2.171005 9.071012 5.167081 7.617459 5.021459 2.533477 0.000000 10.228653 10.103967 10.976242 5.327223 2.747538 9.251294 7.752367 8.144862 6.229665 8.554737 7.575196 8.625036 6.151461 7.404163 3.899746 9.875840 3.455865 3.450252 2.188594 2.180999 1.096900 9.622079 5.289896 7.626842 4.351602 4.367235 2.502540 0.000000 9.823693 9.224133 10.478731 5.677640 0.989281 9.107395 8.136933 8.201524 6.261250 8.156632 7.501282 8.348478 6.016101 7.052240 4.401307 9.328755 3.236575 4.715637 1.987357 3.946694 2.547704 9.312222 5.244277 7.185610 3.563137 5.798420 4.671000 2.395639 0.000000 C13H8F3NO4 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 0 0 0 0 0 291.1386095999998 AuxInfo=1/0/N:20,21,18,14,13,12,17,10,19,15,11,9,16,1,2,3,8,5,6,7,4/E:(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:29FFFOOO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s6s7;s4;;s8s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s5s17;s18;s19s20;s12;s13;s14;s17;s18;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4696056 0.1557823 0.1292072 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= 10153 NPrTT= 53766 LenC2= 8452 LenP2D= 27512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.57D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1153.48070978052 -1153.62885188401 -0.148142103491 -1153.88017637133 -0.251324487323 -1151.90527890911 1.974897462221 -1153.75511633104 -1.849837421924 -1153.91941042285 -0.164294091809 -1153.92942264288 -0.010012220036 -1153.94893494580 -0.019512302914 -1153.95019752992 -0.001262584125 -1153.95034855258 -0.000151022654 -1153.95035680159 -0.000008249018 -1153.95039873160 -0.000041930010 -1153.95039712743 0.000001604176 -1153.95039888306 -0.000001755628 -1153.95039912165 -0.000000238594 -1153.95039932595 -0.000000204297 -1153.95039934474 -0.000000018797 -1153.95039934561 -0.000000000863 -1153.95039934566 -0.000000000057 -1153.95039934573 -0.000000000066 -1153.95039935 20 1.148905592429e+03 -5.924648804297e+03 2.014180733108e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 939524096 MDV= 610349455 LenX= 610349455 LenY= 610297938 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= 25651 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857054. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.27D-14 1.11D-09 XBig12= 5.70D+02 8.93D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.27D-14 1.11D-09 XBig12= 7.74D+02 1.21D+01. 87 vectors produced by pass 2 Test12= 1.27D-14 1.11D-09 XBig12= 1.77D+00 1.34D-01. 87 vectors produced by pass 3 Test12= 1.27D-14 1.11D-09 XBig12= 2.25D-03 4.64D-03. 82 vectors produced by pass 4 Test12= 1.27D-14 1.11D-09 XBig12= 6.99D-07 7.77D-05. 21 vectors produced by pass 5 Test12= 1.27D-14 1.11D-09 XBig12= 8.27D-11 8.99D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.11D-09 XBig12= 2.24D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 454 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.529 -12.859 166.806 -20.152 -6.589 112.411 450.613 -15.173 348.565 -83.003 -25.209 240.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2061.100S Fri Feb 2 17:04:52 2018 -24.31815 -24.31265 -24.30913 -18.84453 -18.81913 -18.80879 -18.80628 -14.22088 -10.16533 -10.03075 -10.00142 -10.00060 -9.99819 -9.97023 -9.96476 -9.96460 -9.95603 -9.94112 -9.93735 -9.93674 -9.93176 -1.19839 -1.12524 -1.11814 -1.11648 -1.03077 -0.99829 -0.96170 -0.84582 -0.80935 -0.77381 -0.74869 -0.71487 -0.70803 -0.67027 -0.65884 -0.61681 -0.58939 -0.58773 -0.57243 -0.54733 -0.53156 -0.52475 -0.52090 -0.48711 -0.48269 -0.47972 -0.47599 -0.46924 -0.45803 -0.44428 -0.43807 -0.42137 -0.41771 -0.40187 -0.39876 -0.39681 -0.39224 -0.38066 -0.37607 -0.37049 -0.36814 -0.36709 -0.35534 -0.35283 -0.35105 -0.33626 -0.32686 -0.31103 -0.28553 -0.27394 -0.26686 -0.25996 -0.24488 -0.23719 -0.22601 -0.14441 -0.09490 -0.07856 -0.06667 -0.05453 0.00662 0.01380 0.02365 0.02604 0.03502 0.05416 0.06990 0.07963 0.08960 0.09300 0.10820 0.11819 0.12445 0.13340 0.13946 0.14150 0.14716 0.14976 0.16408 0.18228 0.19242 0.20119 0.20202 0.21597 0.22666 0.23797 0.24517 0.25432 0.26011 0.26478 0.27401 0.28303 0.29068 0.29510 0.29945 0.31051 0.31308 0.32051 0.33255 0.33432 0.33679 0.34441 0.35029 0.35238 0.35846 0.36904 0.37500 0.37907 0.38305 0.38346 0.39522 0.39954 0.40631 0.41686 0.42902 0.44083 0.45574 0.47293 0.48978 0.49687 0.49999 0.50866 0.53125 0.54169 0.55565 0.57484 0.57734 0.58707 0.59899 0.60533 0.62025 0.62475 0.64293 0.65151 0.66875 0.68173 0.69403 0.69976 0.71278 0.73124 0.74827 0.75408 0.76121 0.76852 0.78579 0.81804 0.83247 0.86724 0.87049 0.87486 0.89020 0.91130 0.91486 0.92921 0.94337 0.95198 0.95493 0.98924 1.00021 1.00507 1.01056 1.03358 1.04336 1.07593 1.08085 1.08438 1.12354 1.14484 1.17264 1.18827 1.20112 1.23076 1.27211 1.31105 1.35929 1.41482 1.42794 1.56050 1.68136 1.70447 1.77492 1.79970 1.84887 2.17425 22.17954 22.26043 22.38112 22.48570 22.50549 22.52133 22.54671 22.60615 22.61840 22.64240 22.67386 22.73236 22.73818 31.32632 41.44457 41.48867 41.53102 41.54826 52.89205 52.92490 53.05109 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 25 26 27 28 29 F F F O O O O N C C C C C C C C C C C C C H H H H H H H H -0.165080 -0.162554 -0.158115 -0.257701 -0.429408 -0.198772 -0.165951 0.010154 0.235388 0.329780 0.267458 -0.482641 -0.300179 -0.322113 0.389430 0.262598 -0.480296 -0.407414 0.331268 -0.150037 -0.408146 0.314283 0.286415 0.268605 0.291769 0.271171 0.237414 0.229926 0.362748 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F O O O O N C C C C C C C C C C C C C -0.165080 -0.162554 -0.158115 -0.257701 -0.066660 -0.198772 -0.165951 0.010154 0.235388 0.329780 0.267458 -0.168358 -0.013764 -0.053508 0.389430 0.262598 -0.188527 -0.136244 0.331268 0.087377 -0.178219 0.00000 2.68044951e+00 -1.79110326e+00 -7.83055314e-01 2.40528822e+02 -1.28590460e+01 1.66805881e+02 -2.01519895e+01 -6.58865939e+00 1.12411402e+02 -15.8442 -2.7139 -0.0009 -0.0007 -0.0003 4.7430 5.4253 20.1172 30.8955 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.8764 20.0400 30.8689 38.5675 48.7566 84.3462 126.8087 135.2791 164.3577 215.4089 220.2692 224.8974 257.8322 291.7513 333.7534 346.6824 363.8463 368.7749 388.5767 422.8358 442.4083 451.4230 472.1118 501.9940 513.8547 533.6838 557.5811 579.3288 598.3989 644.3577 656.6109 674.4836 686.1957 693.0232 726.3424 744.1518 777.9901 785.3533 833.3622 853.5858 869.0727 879.2296 932.4567 936.7649 963.9630 971.2300 983.5401 986.9891 1031.9246 1037.4950 1066.9725 1078.8657 1113.1793 1152.3704 1169.0673 1174.5873 1202.5992 1239.3451 1253.0684 1264.4027 1290.1492 1298.0513 1366.3492 1382.7255 1395.8148 1424.5454 1458.3590 1473.9758 1492.1672 1574.8852 1604.4823 1614.7453 1629.0605 3128.6826 3159.3327 3160.1351 3176.1537 3181.3481 3185.9437 3187.5716 3586.1583 16.9419 5.9127 7.0456 13.2738 8.5122 8.6733 12.3661 5.3808 8.5671 6.4079 9.9813 4.7311 10.1011 8.6994 10.0534 8.2581 1.1171 7.8627 9.5684 4.2196 4.2909 3.1896 7.1550 9.8223 7.4895 7.2958 5.5488 7.7190 7.2906 5.9818 7.5643 3.8116 3.2193 6.7432 8.4383 4.6342 1.6419 5.7004 1.4576 7.8180 1.4305 1.5167 1.5840 3.6544 1.3182 1.3547 6.1250 8.1341 6.9050 8.0219 3.0049 1.5817 1.6265 1.4209 1.3003 1.1893 8.8405 2.8262 1.9221 4.2638 1.4993 2.1576 7.0172 7.2711 8.2073 5.5617 2.6559 2.7642 3.0610 8.3771 7.4256 6.2783 6.7191 1.0895 1.0928 1.0896 1.0933 1.0957 1.0929 1.0972 1.0662 0.0022 0.0014 0.0040 0.0116 0.0119 0.0364 0.1172 0.0580 0.1364 0.1752 0.2853 0.1410 0.3956 0.4363 0.6598 0.5848 0.0871 0.6300 0.8512 0.4445 0.4948 0.3830 0.9396 1.4583 1.1652 1.2243 1.0164 1.5264 1.5381 1.4633 1.9215 1.0217 0.8931 1.9081 2.6229 1.5120 0.5855 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