Gaussian 09 GINC-KIMIK2034 CBGUSER 000176752 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.13240959999985 0 1 AuxInfo=1/0/N:18,16,17,13,14,12,10,9,8,15,11,1,2,3,7,6,5,4/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,18.1/rA:26FFFO1NN2NC3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s5;s8;s5;s1s2s3s8;s6s9;s10;s10;s4s7s9;s13;s14;s16s17;s12;s13;s14;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12658.inp" -scrdir="/scratch/" chk=000176752.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 000176752 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 19 19 19 16 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 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 (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 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 12 13 13 14 14 16 16 17 17 18 11 11 11 15 6 8 10 12 15 25 26 9 11 12 15 13 14 19 16 20 17 21 18 22 18 23 24 1.3715 1.3714 1.3703 1.2504 1.3502 1.3712 1.3828 1.3358 1.3974 1.0144 1.0147 1.3736 1.4777 1.4078 1.4317 1.3949 1.3949 1.0806 1.3951 1.0874 1.3951 1.0873 1.395 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 5 15 15 25 5 5 9 8 8 12 5 5 13 1 1 1 2 2 3 6 6 9 10 10 16 10 10 17 4 4 7 13 13 18 14 14 18 16 16 17 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 10 10 12 25 26 26 9 11 11 12 15 15 13 14 14 2 3 8 3 8 8 9 19 19 16 20 20 17 21 21 7 9 9 18 22 22 18 23 23 17 24 24 112.9683 120.2179 126.8138 103.5662 123.0877 120.469 116.4433 106.2793 122.8002 130.9204 104.4735 126.3554 129.1711 120.0111 119.9826 120.0063 104.5076 104.9503 114.1542 104.9606 114.1219 113.1523 112.7127 118.1114 129.176 119.9992 120.8239 119.1769 119.9904 120.8325 119.1771 118.7238 123.5088 117.7579 120.0025 120.0083 119.9892 120.0143 119.993 119.9927 119.9874 120.0071 120.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 6 6 10 10 6 6 8 8 5 5 25 25 26 26 5 5 11 11 5 5 5 9 9 9 8 8 15 15 8 8 12 12 5 5 14 14 5 5 13 13 10 10 20 20 10 10 21 21 13 13 22 22 14 14 23 23 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 6 6 8 8 8 8 10 10 10 10 12 12 15 15 15 15 9 9 9 9 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 12 12 9 11 9 11 13 14 13 14 9 19 4 9 4 9 12 15 12 15 1 2 3 1 2 3 6 19 6 19 4 7 4 7 16 20 16 20 17 21 17 21 18 22 18 22 18 23 18 23 17 24 17 24 16 24 16 24 -0.0021 -179.9875 0.0018 -179.9696 179.9861 0.0147 -90.0218 89.9315 89.995 -90.0517 0.0016 179.9896 179.4436 0.5258 -0.5739 -179.4916 -0.0007 -179.9726 179.9674 -0.0045 179.9552 -59.9372 60.0037 -0.0084 120.0991 -119.96 -0.0005 -179.9869 179.9703 -0.0161 1.1008 179.9625 -178.8641 -0.0024 179.9351 -0.0769 -0.0182 179.9698 -179.95 0.0777 0.0033 -179.969 0.0011 -179.9993 -179.9871 0.0125 0.0288 -179.9896 -179.9985 -0.0169 0.031 179.9885 -179.9687 -0.0111 -0.0459 179.9965 179.9725 0.015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6991 LenP2D= 23474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.75D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00613 0.00660 0.01371 0.01744 0.01768 0.01958 0.02144 0.02153 0.02154 0.02156 0.02156 0.02157 0.02170 0.02180 0.02252 0.02323 0.02550 0.04007 0.04929 0.05088 0.10515 0.11023 0.14818 0.15225 0.15784 0.15999 0.16000 0.16008 0.16028 0.16102 0.18976 0.21677 0.21932 0.22301 0.23178 0.24294 0.24928 0.25099 0.25990 0.26979 0.28317 0.30039 0.31681 0.35129 0.35183 0.35263 0.35272 0.35382 0.35782 0.36661 0.37835 0.38516 0.40058 0.42285 0.42459 0.43253 0.45291 0.45336 0.46252 0.46418 0.46553 0.46826 0.47155 0.48478 0.49554 0.50465 0.52885 0.55766 0.58129 0.68163 0.83541 RFO step: Lambda=-2.90385602D-07. 1 2 0.00092181 0.00000061 0.00000090 0.00000084 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 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 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 2.65063 2.69128 2.69102 2.38894 2.63327 2.64055 2.72838 2.57390 2.62276 1.92486 1.92727 2.66647 2.82381 2.69786 2.83327 2.67166 2.67086 2.05674 2.66452 2.06576 2.66641 2.06657 2.67343 2.06925 2.67133 2.06898 2.06940 1.94230 2.05503 2.28555 1.82885 2.13038 2.06271 2.08288 1.86702 2.17470 2.23429 1.82828 2.24230 2.20671 2.06372 2.10511 2.11334 1.85110 1.86097 1.95443 1.84528 1.95649 1.98612 1.95818 2.08337 2.24036 2.08071 2.08475 2.11771 2.07814 2.10898 2.09594 2.13954 2.14839 1.99414 2.10065 2.08559 2.09695 2.10299 2.08267 2.09746 2.09027 2.09668 2.09621 0.00646 -3.11132 -0.01467 3.00723 3.09903 -0.16226 -0.68204 2.41175 2.48893 -0.70047 0.00433 3.09618 -3.00690 0.18390 0.00501 -3.08737 0.01615 -3.01357 -3.00037 0.25311 -2.67583 -0.59767 1.49531 0.32029 2.39845 -1.79176 -0.01306 -3.09935 3.01968 -0.06662 0.69575 -2.49534 -2.31124 0.78086 3.11320 -0.02127 0.01966 -3.11482 -3.11862 0.00543 -0.02621 3.09784 -0.00129 3.13776 3.13305 -0.01109 0.01450 -3.13939 -3.10969 0.01961 -0.01009 3.13821 3.13407 -0.00082 0.00339 3.13828 -3.12579 0.00910 0.00017 -0.00003 0.00003 0.00006 0.00004 0.00003 0.00007 0.00002 -0.00009 -0.00001 0.00002 -0.00019 -0.00005 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00005 0.00002 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00004 -0.00015 0.00012 -0.00003 0.00003 0.00000 0.00005 -0.00001 -0.00007 -0.00004 -0.00001 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00008 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00001 0.00011 0.00005 0.00009 0.00011 0.00021 0.00000 -0.00013 -0.00003 0.00006 -0.00012 -0.00001 -0.00005 0.00019 0.00003 0.00003 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00007 -0.00028 0.00035 0.00002 0.00027 -0.00036 0.00013 0.00000 0.00001 0.00001 0.00008 -0.00018 0.00016 -0.00004 0.00001 0.00002 -0.00006 -0.00001 0.00002 -0.00013 0.00012 0.00003 -0.00002 -0.00010 0.00012 -0.00006 -0.00006 0.00012 -0.00002 -0.00003 0.00005 0.00005 -0.00011 0.00006 0.00008 -0.00010 0.00003 0.00003 -0.00004 0.00001 -0.00005 0.00003 0.00002 0.00007 -0.00010 0.00005 0.00027 0.00025 0.00046 0.00115 0.00092 0.00094 0.00071 -0.00016 -0.00009 -0.00031 -0.00043 0.00006 -0.00006 -0.00014 -0.00070 -0.00037 -0.00093 -0.00032 -0.00030 -0.00035 -0.00006 -0.00003 -0.00009 0.00019 0.00012 0.00071 0.00063 0.00051 0.00063 -0.00015 -0.00003 -0.00016 -0.00028 0.00007 -0.00004 0.00023 0.00025 -0.00001 0.00001 -0.00010 -0.00006 0.00002 0.00005 -0.00002 -0.00002 -0.00004 -0.00005 0.00007 0.00009 0.00004 0.00006 -0.00001 -0.00003 0.00000 -0.00002 0.00031 -0.00008 -0.00017 0.00004 -0.00001 0.00000 0.00003 0.00006 -0.00010 -0.00001 0.00001 -0.00012 -0.00007 0.00002 -0.00006 -0.00008 0.00000 0.00001 0.00002 0.00005 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00005 0.00025 -0.00029 -0.00009 -0.00001 0.00001 0.00006 0.00001 -0.00015 0.00017 0.00000 -0.00035 0.00037 -0.00003 0.00000 0.00003 0.00009 0.00004 -0.00023 0.00006 -0.00010 0.00017 0.00003 0.00001 -0.00003 0.00000 0.00005 -0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00017 0.00015 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00010 -0.00034 -0.00006 0.00019 0.00046 0.00072 -0.00109 -0.00104 -0.00164 -0.00159 -0.00010 0.00002 -0.00048 -0.00064 0.00008 -0.00008 0.00000 -0.00022 -0.00024 -0.00046 0.00078 0.00066 0.00078 0.00108 0.00096 0.00108 0.00006 -0.00007 0.00022 0.00009 0.00012 0.00028 -0.00011 0.00005 0.00005 0.00014 -0.00001 0.00008 -0.00007 -0.00021 -0.00001 -0.00015 0.00004 0.00000 -0.00006 -0.00010 0.00000 -0.00002 0.00014 0.00012 -0.00005 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00005 0.00003 0.00047 -0.00007 -0.00006 0.00009 0.00008 0.00011 0.00025 0.00006 -0.00023 -0.00004 0.00007 -0.00024 -0.00008 -0.00003 0.00013 -0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00006 -0.00007 0.00026 -0.00035 0.00019 0.00001 -0.00014 0.00018 0.00008 -0.00053 0.00053 -0.00006 0.00001 0.00005 0.00002 0.00003 -0.00021 -0.00007 0.00002 0.00021 0.00000 -0.00009 0.00009 -0.00006 -0.00002 0.00008 -0.00003 -0.00001 0.00004 0.00008 -0.00028 0.00021 0.00007 -0.00012 0.00006 0.00002 -0.00005 0.00003 -0.00004 0.00003 0.00002 0.00017 -0.00045 -0.00001 0.00046 0.00070 0.00118 0.00005 -0.00012 -0.00070 -0.00088 -0.00027 -0.00007 -0.00080 -0.00108 0.00014 -0.00014 -0.00014 -0.00092 -0.00061 -0.00139 0.00046 0.00036 0.00043 0.00102 0.00092 0.00099 0.00026 0.00005 0.00093 0.00072 0.00062 0.00092 -0.00026 0.00003 -0.00012 -0.00014 0.00006 0.00004 0.00016 0.00005 -0.00003 -0.00014 -0.00006 -0.00007 -0.00004 -0.00005 -0.00001 -0.00005 0.00010 0.00006 0.00002 0.00006 0.00003 0.00007 0.00001 -0.00003 0.00005 0.00001 2.65110 2.69122 2.69096 2.38903 2.63335 2.64066 2.72863 2.57396 2.62253 1.92482 1.92734 2.66622 2.82373 2.69783 2.83340 2.67161 2.67089 2.05676 2.66452 2.06578 2.66639 2.06657 2.67341 2.06928 2.67135 2.06900 2.06940 1.94228 2.05501 2.28561 1.82878 2.13064 2.06236 2.08307 1.86703 2.17457 2.23447 1.82836 2.24177 2.20724 2.06366 2.10512 2.11339 1.85113 1.86100 1.95422 1.84521 1.95651 1.98632 1.95818 2.08328 2.24045 2.08065 2.08473 2.11778 2.07811 2.10897 2.09598 2.13962 2.14812 1.99435 2.10071 2.08546 2.09701 2.10301 2.08262 2.09749 2.09023 2.09671 2.09623 0.00663 -3.11177 -0.01468 3.00770 3.09973 -0.16108 -0.68198 2.41162 2.48823 -0.70135 0.00407 3.09610 -3.00770 0.18282 0.00515 -3.08751 0.01600 -3.01449 -3.00097 0.25172 -2.67536 -0.59730 1.49574 0.32131 2.39937 -1.79077 -0.01280 -3.09930 3.02060 -0.06590 0.69637 -2.49442 -2.31150 0.78089 3.11309 -0.02141 0.01972 -3.11478 -3.11846 0.00548 -0.02623 3.09771 -0.00135 3.13769 3.13301 -0.01114 0.01449 -3.13944 -3.10959 0.01967 -0.01007 3.13827 3.13410 -0.00075 0.00340 3.13826 -3.12575 0.00910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000037 0.003849 0.000922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.197406e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 12 13 13 14 14 16 16 17 17 18 11 11 11 15 6 8 10 12 15 25 26 9 11 12 15 13 14 19 16 20 17 21 18 22 18 23 24 1.4027 1.4242 1.424 1.2642 1.3935 1.3973 1.4438 1.362 1.3879 1.0186 1.0199 1.411 1.4943 1.4276 1.4993 1.4138 1.4134 1.0884 1.41 1.0932 1.411 1.0936 1.4147 1.095 1.4136 1.0949 1.0951 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 6 6 8 5 15 15 25 5 5 9 8 8 12 5 5 13 1 1 1 2 2 3 6 6 9 10 10 16 10 10 17 4 4 7 13 13 18 14 14 18 16 16 17 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 10 10 12 25 26 26 9 11 11 12 15 15 13 14 14 2 3 8 3 8 8 9 19 19 16 20 20 17 21 21 7 9 9 18 22 22 18 23 23 17 24 24 111.2855 117.7445 130.9523 104.7852 122.0619 118.1846 119.3404 106.9723 124.6014 128.0155 104.7529 128.4744 126.4349 118.2425 120.6141 121.0854 106.0604 106.6259 111.9808 105.7268 112.0985 113.7961 112.1954 119.3685 128.3631 119.2159 119.4473 121.3356 119.0685 120.8354 120.0884 122.5865 123.0939 114.256 120.3582 119.4952 120.1465 120.4926 119.3281 120.1755 119.7637 120.1312 120.104 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 8 10 6 6 10 10 6 6 8 8 5 5 25 25 26 26 5 5 11 11 5 5 5 9 9 9 8 8 15 15 8 8 12 12 5 5 14 14 5 5 13 13 10 10 20 20 10 10 21 21 13 13 22 22 14 14 23 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 6 6 8 8 8 8 10 10 10 10 12 12 15 15 15 15 9 9 9 9 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 12 12 9 11 9 11 13 14 13 14 9 19 4 9 4 9 12 15 12 15 1 2 3 1 2 3 6 19 6 19 4 7 4 7 16 20 16 20 17 21 17 21 18 22 18 22 18 23 18 23 17 24 17 24 16 24 16 0.3703 -178.2655 -0.8402 172.3018 177.5611 -9.2968 -39.0778 138.1829 142.6053 -40.134 0.2483 177.3978 -172.283 10.5367 0.287 -176.8933 0.9251 -172.6647 -171.9083 14.5019 -153.3137 -34.2438 85.6748 18.3513 137.4212 -102.6603 -0.7482 -177.5797 173.0147 -3.8168 39.8636 -142.9722 -132.4242 44.74 178.3735 -1.2189 1.1263 -178.466 -178.6836 0.3113 -1.5016 177.4934 -0.0738 179.7802 179.5106 -0.6353 0.8308 -179.8741 -178.1719 1.1233 -0.5782 179.806 179.5687 -0.0471 0.1944 179.8103 -179.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.13240959999985 AuxInfo=1/0/N:18,16,17,13,14,12,10,9,8,15,11,1,2,3,7,6,5,4/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,18.1/rA:26FFFO1NN2NC3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s5;s8;s5;s1s2s3s8;s6s9;s10;s10;s4s7s9;s13;s14;s16s17;s12;s13;s14;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168920 0.000000 2.174548 2.174605 0.000000 2.182176 3.952233 3.937129 0.000000 3.676610 3.030439 3.012918 4.243713 0.000000 4.651143 4.262020 4.242608 4.637342 1.350162 0.000000 4.237553 5.523785 5.511880 2.279469 4.584335 4.284890 0.000000 2.392344 2.391811 2.377768 2.936969 1.371226 2.268941 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13105 0.86113 1.03781 0.90008 1.19742 1.31600 1.40528 0.32923 0.42133 0.49228 1.13098 0.86126 1.02889 0.90652 1.33607 1.37067 1.22520 0.44335 0.46244 0.37189 1.13098 0.86126 1.02886 0.90628 1.33538 1.37590 1.22123 0.44310 0.46470 0.36899 1.13250 0.85916 0.97421 0.85771 1.31629 1.05948 1.01350 0.43836 0.20711 0.37437 1.15916 0.83084 0.83677 0.71634 1.02525 0.94487 1.13491 0.10911 0.09580 0.42838 1.16002 0.82998 0.91140 0.80943 1.02634 0.92879 0.89073 0.09542 0.07265 0.27573 1.15914 0.83128 0.82578 0.73112 0.97585 0.97460 1.18854 0.21963 0.17885 0.55543 1.17415 0.81400 0.75592 0.32635 0.88048 0.88043 0.89250 -0.02523 -0.05878 0.19641 1.17419 0.81387 0.75596 0.41571 0.93068 0.91389 0.84452 -0.03927 -0.14395 0.24714 1.17421 0.81398 0.76286 0.28399 0.81730 0.86169 0.96249 -0.12760 0.16666 -0.20117 1.17467 0.81380 0.81724 0.27203 0.72834 0.91519 0.72022 0.08191 0.11593 0.07932 1.17428 0.81406 0.76421 0.51942 0.86749 0.95643 0.81939 0.13629 0.15219 0.22710 1.17437 0.81401 0.75790 0.52765 0.92708 0.76560 0.93693 0.07823 0.22160 0.16313 1.17437 0.81400 0.75796 0.52752 0.92719 0.76545 0.93696 0.07829 0.22129 0.16290 1.17446 0.81395 0.79047 0.21068 0.90143 0.86464 0.75717 0.12166 0.03850 0.15776 1.17438 0.81412 0.75770 0.50813 0.91596 0.76520 0.94556 0.01337 0.22480 0.08453 1.17438 0.81412 0.75770 0.50811 0.91594 0.76519 0.94562 0.01308 0.22482 0.08488 1.17440 0.81412 0.75888 0.52599 0.94264 0.75620 0.92087 0.14837 0.22446 -0.03163 0.51750 0.22342 0.51608 0.22838 0.51609 0.22819 0.51872 0.24018 0.51874 0.24015 0.51926 0.23891 0.49899 0.19560 0.48911 0.17235 -1.4389 4.3227 0.0336 4.5561 -80.5954 -109.2779 -96.3250 19.9012 0.1135 -0.0049 14.8040 -13.8785 -0.9255 19.9012 0.1135 -0.0049 1.5949 -0.4232 -0.0484 29.8414 54.0566 0.2889 -22.1456 -3.6891 0.0166 -0.0868 -3196.7823 -1040.7933 -375.3833 303.0849 0.6132 61.4339 0.2875 -0.0650 -0.1070 -827.2875 -695.4705 -258.9911 -0.3389 0.3241 -22.7286 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 0 247.13240959999985 AuxInfo=1/0/N:18,16,17,13,14,12,10,9,8,15,11,1,2,3,7,6,5,4/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,18.1/rA:26FFFO1NN2NC3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s5;s8;s5;s1s2s3s8;s6s9;s10;s10;s4s7s9;s13;s14;s16s17;s12;s13;s14;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258532 0.000000 2.266782 2.270575 0.000000 2.927308 4.757760 3.674203 0.000000 3.687788 2.920158 3.314758 4.393681 0.000000 4.632378 4.216224 4.519698 4.655144 1.393465 0.000000 3.948211 5.522029 5.298892 2.326868 4.629091 4.357707 0.000000 2.401956 2.421233 2.444981 3.155185 1.397319 2.303889 3.706804 0.000000 2.919795 3.679948 3.492798 2.432248 2.257124 2.315709 2.425676 1.411033 0.000000 4.512037 3.011821 3.680252 5.662333 1.443798 2.428883 6.056808 2.584887 3.680204 0.000000 1.402654 1.424166 1.424027 3.385414 2.560630 3.733093 4.436918 1.494296 2.611720 3.200742 0.000000 4.249083 4.523400 4.563207 3.648056 2.183032 1.362049 3.060512 2.248367 1.427647 3.543259 3.711152 0.000000 5.632986 3.983121 5.044851 6.835551 2.452583 2.883278 6.867870 3.731777 4.633119 1.413783 4.421420 4.170913 0.000000 4.681290 3.029523 3.227898 5.989282 2.482037 3.625632 6.854107 3.180118 4.450283 1.413359 3.285893 4.592652 2.461656 0.000000 2.967846 4.520280 3.978033 1.264171 3.721249 3.753543 1.387906 2.621332 1.499302 5.109728 3.277606 2.613154 6.117474 5.719937 0.000000 6.676636 4.754800 5.843311 8.080474 3.744188 4.247935 8.251755 4.959515 5.976624 2.435753 5.415213 5.558064 1.410003 2.831920 7.446498 0.000000 5.897614 3.989769 4.380073 7.382790 3.763164 4.781157 8.240142 4.560352 5.836824 2.434412 4.538541 5.880307 2.829132 1.411005 7.125369 2.446479 0.000000 6.792587 4.758989 5.572822 8.322628 4.258372 5.036920 8.861914 5.298930 6.487122 2.815107 5.466702 6.288648 2.450682 2.452236 7.886541 1.414716 1.413608 0.000000 5.153017 5.588645 5.574236 4.094697 3.215139 2.119856 3.052522 3.313723 2.269688 4.498685 4.749845 1.088381 4.958211 5.586041 3.015071 6.330418 6.832047 7.155109 0.000000 5.888742 4.479886 5.656446 6.907004 2.653879 2.616495 6.570271 3.925213 4.547711 2.171025 4.826506 3.854459 1.093153 3.444164 6.024246 2.187750 3.922061 3.449123 4.485316 0.000000 4.199574 2.907427 2.373624 5.372207 2.726120 3.938597 6.572573 2.978256 4.241397 2.185865 2.838315 4.645760 3.454005 1.093584 5.319041 3.925168 2.175784 3.441963 5.658776 4.347063 0.000000 7.592972 5.667593 6.901064 8.997316 4.620010 4.920604 8.973802 5.872730 6.793681 3.427592 6.387175 6.241011 2.169671 3.926909 8.277625 1.095001 3.440338 2.180921 6.911004 2.517718 5.020093 0.000000 6.346081 4.501668 4.587835 7.859368 4.646583 5.722620 8.954489 5.266520 6.573475 3.425384 5.030410 6.743874 3.923950 2.168643 7.758563 3.440541 1.094857 2.180114 7.711366 5.016814 2.495614 4.348197 0.000000 7.773512 5.673632 6.491297 9.381569 5.353419 6.102029 9.954380 6.377947 7.580532 3.910179 6.464616 7.371275 3.442163 3.443221 8.972903 2.180821 2.179531 1.095078 8.217781 4.356160 4.344641 2.514347 2.513212 0.000000 4.362127 5.646927 5.781024 3.242117 4.563639 4.112065 1.018592 3.864016 2.601581 5.967467 4.743985 2.863144 6.587413 6.935755 2.112986 7.988619 8.276082 8.742743 2.713048 6.143341 6.813102 8.612061 9.081515 9.828231 0.000000 4.486744 6.292467 5.917437 2.555866 5.600554 5.354633 1.019866 4.597648 3.362812 7.023022 5.164969 4.039929 7.873963 7.749888 2.074490 9.251361 9.146415 9.823502 3.939110 7.589516 7.388449 9.986509 9.812906 10.914626 1.759461 0.000000 0.8247003 0.2842286 0.2324405 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6926 LenP2D= 23159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.95D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -961.476598095489 -960.819059939047 0.657538156442 -961.493147293507 -0.674087354460 -961.782346456430 -0.289199162924 -961.784559586464 -0.002213130033 -961.825286474679 -0.040726888215 -961.826615725423 -0.001329250744 -961.826769924190 -0.000154198767 -961.826825234362 -0.000055310173 -961.826834080314 -0.000008845951 -961.826838756756 -0.000004676442 -961.826728761464 0.000109995292 -961.826729100589 -0.000000339125 -961.826729057628 0.000000042960 -961.826729268709 -0.000000211081 -961.826729309714 -0.000000041005 -961.826729311370 -0.000000001655 -961.826729311464 -0.000000000095 -961.826729311517 -0.000000000053 -961.826729311523 -0.000000000006 -961.826729312 20 9.589950809257e+02 -4.975910464138e+03 1.696341165193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.66114531e-01 1.70069325e+00 1.32167513e-02 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 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000296693 -0.021667655 -0.000182172 -0.026378523 -0.004546011 0.038928404 -0.026186757 -0.005924782 -0.039686785 0.027261858 -0.007216835 0.000361696 0.008920129 -0.013786160 0.000066462 -0.009338983 0.024714963 -0.000094953 -0.008193501 0.012750620 0.000739903 -0.010236493 -0.014299129 0.001115767 0.003707145 0.015013335 0.000838765 -0.036053901 -0.008809632 -0.000007787 0.020046306 -0.001474250 0.000101618 0.021294326 0.023906700 0.000062771 0.002000154 0.001115840 0.013875993 0.001910188 0.001118577 -0.013860252 0.049414574 0.002482837 -0.002317367 -0.004182401 -0.000732957 0.008261735 -0.004166374 -0.000689281 -0.008315369 -0.011926733 -0.002707062 0.000000845 0.004216594 0.004333418 -0.000026712 0.004846324 0.001042228 0.003166930 0.004872277 0.001033521 -0.003163108 -0.002316498 -0.000637394 0.005461680 -0.002330698 -0.000648125 -0.005472076 -0.006268570 -0.001577765 -0.000004841 -0.001930609 0.004801389 0.000208605 0.000723474 -0.007596389 -0.000059753 0.049414574 0.013312236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.866750431546 -961.866768695477 -0.000018263931 -961.866768576127 0.000000119350 -961.866768795288 -0.000000219162 -961.866768812968 -0.000000017679 -961.866768822365 -0.000000009397 -961.866768822504 -0.000000000139 -961.866768822596 -0.000000000091 -961.866768822628 -0.000000000032 -961.866768823 9 9.575662379313e+02 -4.905177986421e+03 1.661751700733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.312567 -24.310284 -24.308229 -18.746156 -14.121333 -14.057888 -14.036273 -10.170385 -10.026645 -9.993231 -9.975264 -9.956608 -9.952119 -9.929167 -9.928042 -9.926372 -9.926127 -9.925379 -1.197045 -1.121505 -1.115872 -1.004160 -0.959425 -0.843048 -0.825702 -0.788532 -0.769930 -0.698298 -0.695766 -0.671693 -0.620908 -0.596861 -0.570281 -0.563642 -0.553939 -0.527193 -0.524591 -0.519762 -0.504456 -0.474026 -0.462156 -0.444621 -0.438927 -0.421411 -0.410715 -0.406624 -0.398826 -0.394451 -0.389344 -0.377349 -0.366052 -0.365523 -0.359592 -0.355517 -0.349924 -0.344293 -0.336506 -0.324774 -0.282229 -0.273463 -0.262892 -0.246024 -0.242781 -0.234576 -0.215049 -0.099639 -0.057140 -0.056559 -0.044608 0.000534 0.009070 0.037778 0.046864 0.070873 0.077030 0.081405 0.094349 0.100000 0.114302 0.118432 0.127159 0.136847 0.145191 0.148563 0.168864 0.172966 0.186575 0.201318 0.206311 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37.166692 29.117395 22.044929 22.047890 22.046049 15.965526 15.957789 15.953373 15.956136 15.953309 15.952727 15.954281 15.954495 15.955905 15.955692 15.956180 3.288602 3.866213 3.877648 1.918266 2.496873 2.121330 1.753308 1.853258 1.725926 1.625260 1.763702 2.392887 1.825099 1.615145 1.604551 2.225469 1.713542 1.546860 2.608309 2.516721 1.534859 1.457973 1.544075 1.459994 1.552112 1.574608 1.500146 1.490579 2.035400 2.953404 2.205093 2.379954 2.842674 3.038306 2.667616 2.360698 3.185390 1.424837 1.497440 1.432363 1.413664 1.992757 1.646645 1.180411 1.999462 1.458698 2.343872 1.994341 1.847723 1.455432 1.852969 2.626085 2.665559 4.259702 1.479961 1.981078 1.632549 2.757972 1.714466 1.589242 1.912370 1.173147 1.336897 1.763300 1.485788 1.764110 1.901840 1.839180 1.988429 1.082550 1.397060 1.557080 1.701618 1.271285 1.673359 1.417145 1.384608 1.910682 1.818328 1.790480 1.471114 1.483072 1.544971 1.687720 1.817064 1.855247 1.770464 1.847743 1.665795 1.670853 1.813720 1.806429 1.937906 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6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13104 0.86120 1.03334 0.91124 1.16629 1.34443 1.39780 0.35224 0.44825 0.48638 1.13104 0.86122 1.03153 0.91517 1.26095 1.33996 1.30468 0.41384 0.45514 0.43938 1.13104 0.86122 1.03114 0.91798 1.38661 1.40022 1.11737 0.49092 0.48385 0.33664 1.13254 0.85915 0.97623 0.86414 1.30071 1.02557 1.04341 0.44105 0.33165 0.26401 1.15930 0.83084 0.83602 0.76302 0.99890 0.94365 1.09766 0.15345 0.12660 0.39317 1.16011 0.82996 0.91518 0.82700 1.02095 0.88760 0.90201 0.09695 0.09899 0.27633 1.15915 0.83130 0.82761 0.72838 0.98207 1.14085 1.01423 0.21107 0.47803 0.24367 1.17420 0.81411 0.75294 0.35171 0.85674 0.86897 0.89730 -0.01395 -0.08283 0.18616 1.17430 0.81395 0.75163 0.47868 0.90838 0.88844 0.83174 -0.05163 -0.07624 0.21966 1.17436 0.81412 0.76658 0.29818 0.78061 0.88254 0.92014 -0.07883 0.07487 -0.10845 1.17484 0.81378 0.81115 0.34836 0.69603 0.88896 0.70867 0.07195 0.10486 0.07605 1.17436 0.81412 0.76709 0.51961 0.85539 0.94233 0.81282 0.12519 0.16722 0.22844 1.17438 0.81406 0.75581 0.54689 0.92101 0.81990 0.87588 0.07651 0.20517 0.18001 1.17436 0.81407 0.75498 0.54428 0.92989 0.81207 0.88121 0.08381 0.19220 0.17241 1.17453 0.81403 0.78896 0.25175 0.88484 0.77467 0.82831 0.12979 0.13286 0.05431 1.17442 0.81415 0.75660 0.52773 0.91515 0.80680 0.88274 0.02613 0.17212 0.12999 1.17441 0.81414 0.75675 0.53202 0.90950 0.80995 0.88575 -0.00192 0.20818 0.12364 1.17443 0.81416 0.75754 0.53593 0.93955 0.79901 0.86147 0.14652 0.15926 0.04923 0.51063 0.20433 0.51083 0.22080 0.51231 0.21269 0.51484 0.25001 0.51458 0.24868 0.51490 0.24890 0.49139 0.18248 0.48708 0.17300 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 F F F O N N N C C C C C C C C C C C H H H H H H H H -0.132202 -0.152912 -0.156997 -0.238478 -0.302631 -0.015077 -0.616357 0.194636 0.061096 0.475883 0.305351 -0.406569 -0.369611 -0.359288 0.165952 -0.205818 -0.212421 -0.237103 0.285035 0.268374 0.275000 0.235147 0.236746 0.236197 0.326130 0.339918 0.00000 -4.34121560e-01 1.14941358e+00 1.41193372e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1034 2.9215 3.5888 4.7573 -79.3355 -106.6938 -103.0093 12.9936 13.9767 3.9213 17.0107 -10.3476 -6.6631 12.9936 13.9767 3.9213 -0.5383 -17.5281 51.4639 14.6447 31.2016 74.1619 -24.8268 -0.6645 17.7553 -8.5051 -3379.7878 -1057.4743 -512.8662 168.7949 340.3809 1.0195 -155.0917 191.4834 -149.0045 -871.5661 -805.8515 -252.4443 23.7370 68.2979 -2.9171 0 -961.8667688 5.52E-9 5.681E-5 12.6470544,-7.6931927,-4.9538617,9.6604155,10.3913349,2.9153878 C01 [X(C11H8F3N3O1)] -0.4341216 1.1494136 1.4119337 @ 0.000170469 -0.000043713 0.000028480 -0.000002812 0.000022037 -0.000036797 -0.000010184 -0.000049468 -0.000016619 -0.000039093 -0.000037335 -0.000066253 0.000032605 0.000054030 -0.000048254 -0.000014640 0.000056303 0.000018862 -0.000091875 -0.000017820 0.000019095 0.000241769 -0.000026872 0.000061638 -0.000140064 0.000009856 -0.000050107 -0.000079644 -0.000063326 0.000042415 -0.000182695 0.000137593 -0.000030101 -0.000022744 -0.000024815 0.000013261 0.000003016 -0.000005513 -0.000012639 0.000007018 -0.000018027 -0.000004570 0.000108466 -0.000004775 0.000140512 0.000008094 -0.000008571 -0.000026429 -0.000001805 0.000008191 0.000017778 -0.000005278 -0.000006602 0.000002703 0.000005388 0.000008833 -0.000005900 0.000007478 0.000010947 0.000008144 -0.000009743 0.000003845 -0.000003225 0.000005724 0.000003949 0.000012370 0.000006381 -0.000007035 -0.000006601 -0.000002954 -0.000002390 0.000000420 -0.000005229 0.000016768 -0.000019247 0.000012352 -0.000016091 -0.000038935 247.13240959999985 AuxInfo=1/0/N:18,16,17,13,14,12,10,9,8,15,11,1,2,3,7,6,5,4/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,18.1/rA:26FFFO1NN2NC3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s5;s8;s5;s1s2s3s8;s6s9;s10;s10;s4s7s9;s13;s14;s16s17;s12;s13;s14;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000176752 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H8F3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.13240959999985 0 1 AuxInfo=1/0/N:18,16,17,13,14,12,10,9,8,15,11,1,2,3,7,6,5,4/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,18.1/rA:26FFFO1NN2NC3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s5;s8;s5;s1s2s3s8;s6s9;s10;s10;s4s7s9;s13;s14;s16s17;s12;s13;s14;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13832.inp" -scrdir="/scratch/" chk=000176752-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 000176752 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 19 19 19 16 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 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 (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| 0.000207 0.000064 0.056952 0.015944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.863222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1323.9932598172 196 464 196 65 65 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 26 26 26 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 0 247.13240959999985 AuxInfo=1/0/N:18,16,17,13,14,12,10,9,8,15,11,1,2,3,7,6,5,4/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,18.1/rA:26FFFO1NN2NC3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s5;s8;s5;s1s2s3s8;s6s9;s10;s10;s4s7s9;s13;s14;s16s17;s12;s13;s14;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258533 0.000000 2.266783 2.270576 0.000000 2.927308 4.757761 3.674203 0.000000 3.687788 2.920158 3.314758 4.393681 0.000000 4.632378 4.216224 4.519697 4.655143 1.393465 0.000000 3.948211 5.522029 5.298892 2.326868 4.629091 4.357707 0.000000 2.401956 2.421234 2.444981 3.155185 1.397318 2.303889 3.706803 0.000000 2.919795 3.679949 3.492798 2.432248 2.257124 2.315708 2.425676 1.411033 0.000000 4.512037 3.011821 3.680252 5.662333 1.443797 2.428883 6.056807 2.584887 3.680203 0.000000 1.402655 1.424167 1.424027 3.385414 2.560630 3.733092 4.436917 1.494296 2.611719 3.200742 0.000000 4.249084 4.523401 4.563206 3.648056 2.183032 1.362048 3.060513 2.248367 1.427647 3.543258 3.711152 0.000000 5.632986 3.983121 5.044851 6.835550 2.452582 2.883277 6.867870 3.731777 4.633118 1.413783 4.421419 4.170912 0.000000 4.681291 3.029524 3.227898 5.989283 2.482037 3.625632 6.854107 3.180118 4.450284 1.413360 3.285893 4.592652 2.461656 0.000000 2.967846 4.520281 3.978033 1.264171 3.721250 3.753543 1.387906 2.621331 1.499302 5.109728 3.277606 2.613155 6.117474 5.719937 0.000000 6.676636 4.754800 5.843312 8.080474 3.744188 4.247935 8.251755 4.959516 5.976624 2.435753 5.415214 5.558064 1.410004 2.831920 7.446499 0.000000 5.897614 3.989768 4.380073 7.382790 3.763164 4.781157 8.240141 4.560353 5.836824 2.434413 4.538540 5.880306 2.829132 1.411005 7.125369 2.446479 0.000000 6.792587 4.758989 5.572823 8.322628 4.258371 5.036920 8.861913 5.298930 6.487121 2.815107 5.466702 6.288648 2.450682 2.452236 7.886541 1.414715 1.413608 0.000000 5.153017 5.588645 5.574236 4.094696 3.215139 2.119855 3.052522 3.313723 2.269689 4.498684 4.749845 1.088381 4.958210 5.586041 3.015072 6.330418 6.832047 7.155109 0.000000 5.888743 4.479886 5.656446 6.907005 2.653880 2.616496 6.570271 3.925213 4.547711 2.171025 4.826506 3.854459 1.093152 3.444164 6.024246 2.187750 3.922061 3.449123 4.485316 0.000000 4.199574 2.907428 2.373625 5.372208 2.726120 3.938597 6.572573 2.978257 4.241397 2.185866 2.838314 4.645760 3.454005 1.093584 5.319042 3.925168 2.175784 3.441963 5.658775 4.347063 0.000000 7.592972 5.667592 6.901064 8.997316 4.620010 4.920604 8.973801 5.872730 6.793681 3.427592 6.387174 6.241011 2.169671 3.926908 8.277625 1.095001 3.440337 2.180921 6.911003 2.517718 5.020093 0.000000 6.346082 4.501668 4.587836 7.859368 4.646582 5.722620 8.954488 5.266521 6.573475 3.425384 5.030410 6.743874 3.923950 2.168643 7.758564 3.440541 1.094857 2.180114 7.711365 5.016814 2.495613 4.348196 0.000000 7.773512 5.673632 6.491297 9.381569 5.353419 6.102029 9.954380 6.377948 7.580532 3.910180 6.464616 7.371275 3.442164 3.443220 8.972903 2.180820 2.179531 1.095078 8.217780 4.356160 4.344641 2.514347 2.513211 0.000000 4.362127 5.646928 5.781024 3.242118 4.563639 4.112065 1.018592 3.864016 2.601581 5.967467 4.743985 2.863144 6.587412 6.935755 2.112986 7.988620 8.276081 8.742743 2.713049 6.143341 6.813102 8.612061 9.081515 9.828231 0.000000 4.486744 6.292468 5.917437 2.555866 5.600555 5.354633 1.019867 4.597648 3.362813 7.023022 5.164969 4.039930 7.873963 7.749889 2.074491 9.251362 9.146415 9.823502 3.939111 7.589517 7.388450 9.986509 9.812907 10.914626 1.759461 0.000000 C11H8F3N3O 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 0 247.13240959999985 AuxInfo=1/0/N:18,16,17,13,14,12,10,9,8,15,11,1,2,3,7,6,5,4/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,18.1/rA:26FFFO1NN2NC3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s5;s8;s5;s1s2s3s8;s6s9;s10;s10;s4s7s9;s13;s14;s16s17;s12;s13;s14;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8247003 0.2842286 0.2324405 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= 7750 NPrTT= 40872 LenC2= 6926 LenP2D= 23159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.95D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -961.517391278504 -960.875019884232 0.642371394272 -961.496255034324 -0.621235150092 -961.676509708346 -0.180254674022 -961.836104335436 -0.159594627090 -961.861119889077 -0.025015553641 -961.865833099276 -0.004713210200 -961.866531244473 -0.000698145197 -961.866651498274 -0.000120253801 -961.866659720491 -0.000008222217 -961.866766384430 -0.000106663939 -961.866764119507 0.000002264922 -961.866766938232 -0.000002818725 -961.866766955776 -0.000000017544 -961.866766997371 -0.000000041595 -961.866767003837 -0.000000006467 -961.866767004035 -0.000000000197 -961.866767004024 0.000000000011 -961.866767004020 0.000000000004 -961.866767004 19 9.575662249857e+02 -4.905177930440e+03 1.661751678633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200998. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.05D-14 1.23D-09 XBig12= 4.43D+02 1.39D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 1.19D+02 2.71D+00. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 6.86D-01 8.63D-02. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 7.24D-04 2.32D-03. 71 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 1.36D-07 2.66D-05. 17 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 1.54D-11 2.94D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 2.70D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 403 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.425 10.532 135.013 2.938 -20.670 81.143 378.972 13.068 296.142 11.373 -65.487 151.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1533.100S 2017-09-15T12:03:15.000+02:00 -24.31257 -24.31029 -24.30823 -18.74616 -14.12134 -14.05790 -14.03628 -10.17039 -10.02665 -9.99323 -9.97526 -9.95660 -9.95212 -9.92916 -9.92804 -9.92636 -9.92612 -9.92537 -1.19705 -1.12151 -1.11587 -1.00416 -0.95943 -0.84305 -0.82570 -0.78853 -0.76993 -0.69829 -0.69576 -0.67169 -0.62091 -0.59686 -0.57028 -0.56364 -0.55394 -0.52719 -0.52459 -0.51976 -0.50446 -0.47402 -0.46215 -0.44462 -0.43893 -0.42141 -0.41071 -0.40662 -0.39883 -0.39445 -0.38935 -0.37735 -0.36606 -0.36552 -0.35960 -0.35552 -0.34993 -0.34429 -0.33650 -0.32477 -0.28223 -0.27346 -0.26290 -0.24602 -0.24278 -0.23457 -0.21505 -0.09964 -0.05714 -0.05656 -0.04461 0.00053 0.00907 0.03777 0.04686 0.07087 0.07703 0.08141 0.09435 0.10000 0.11430 0.11844 0.12716 0.13685 0.14519 0.14857 0.16887 0.17297 0.18657 0.20133 0.20633 0.21332 0.21910 0.24306 0.24538 0.25714 0.26256 0.27029 0.27708 0.28249 0.29429 0.30196 0.31865 0.32058 0.32699 0.34173 0.34456 0.34516 0.35607 0.36461 0.36895 0.37842 0.37966 0.39022 0.39346 0.40242 0.41039 0.41724 0.42431 0.44074 0.45175 0.45656 0.46837 0.47269 0.49576 0.50258 0.51236 0.52458 0.54066 0.55629 0.56740 0.60042 0.60613 0.61514 0.62497 0.64375 0.65454 0.68394 0.68816 0.69891 0.74704 0.76585 0.78649 0.80179 0.81105 0.82893 0.83708 0.85939 0.87216 0.89186 0.89570 0.91332 0.91532 0.94468 0.95721 0.96494 0.97614 0.98999 1.02032 1.02609 1.04786 1.07263 1.08672 1.10181 1.11288 1.14401 1.14859 1.16945 1.19511 1.20543 1.27310 1.29292 1.35336 1.41590 1.48687 1.48742 1.69332 1.82776 1.89536 2.18210 22.21172 22.28958 22.42583 22.51440 22.53322 22.53898 22.55800 22.61243 22.65507 22.69848 22.75293 31.42324 31.44824 31.47841 41.55002 52.91035 52.94449 53.05621 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 F F F O N N N C C C C C C C C C C C H H H H H H H H -0.132202 -0.152891 -0.156973 -0.238461 -0.302672 -0.015078 -0.616327 0.194639 0.061206 0.475876 0.305296 -0.406590 -0.369614 -0.359230 0.165846 -0.205845 -0.212465 -0.237085 0.285064 0.268364 0.275005 0.235160 0.236738 0.236186 0.326133 0.339919 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 F F F O N N N C C C C C C C C C C C -0.132202 -0.152891 -0.156973 -0.238461 -0.302672 -0.015078 0.049725 0.194639 0.061206 0.475876 0.305296 -0.121526 -0.101250 -0.084225 0.165846 0.029315 0.024273 -0.000899 0.00000 5.40493687e-01 -1.61331402e+00 7.79702115e-01 2.20424532e+02 1.05324149e+01 1.35013144e+02 2.93759605e+00 -2.06696719e+01 8.11430771e+01 -0.0003 0.0008 0.0009 2.7807 3.2802 6.3113 39.7137 48.2892 52.6584 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 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 39.6579 48.2852 52.6493 67.2004 90.7129 131.9439 146.8562 163.3646 195.1541 259.8075 273.7874 292.1499 336.5505 372.1801 406.6940 422.7943 439.4725 468.7003 505.7433 514.0122 521.0677 563.1101 590.2994 611.5104 635.7963 652.6141 659.2607 692.7409 699.1642 724.0413 753.3903 768.8128 842.4103 857.1608 922.3145 936.3396 966.5350 974.4214 979.2927 991.0309 996.9647 1018.2828 1028.3211 1053.9028 1068.1082 1092.6102 1129.2944 1175.3816 1190.5079 1200.3917 1261.7379 1277.0587 1325.5272 1355.3536 1381.9035 1388.2198 1430.4641 1449.5526 1487.4359 1547.7276 1590.9832 1601.4748 1609.7193 1636.6524 3137.7635 3149.3992 3163.7417 3175.4900 3182.4706 3228.2719 3517.8967 3673.3054 5.0791 5.4568 8.2309 8.3388 5.9084 10.7072 8.4318 6.2324 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1.0891 4.4985 4.6634 1.1959 1.4170 2.3041 5.7421 1.0814 0.3551 1.4487 3.9428 3.5762 116.2337 6.6382 19.7055 51.4401 93.3790 0.0812 3.8821 4.3511 0.4499 39.4679 31.5281 9.2913 24.1284 73.0947 1.4078 17.7953 11.7316 87.8017 163.9605 56.2670 57.1228 7.2687 1.5964 42.9521 139.3440 3.9152 22.4633 6.2560 61.5216 0.0942 1.9043 24.8352 84.9384 98.4170 12.3991 203.4621 5.6897 4.6727 43.0752 21.9192 65.0535 63.6768 160.2022 4.4742 3.2969 272.5565 0.0800 12.8774 21.0289 5.7418 5.7603 0.0795 54.8515 28.8196 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.06 0.02 -0.14 -0.08 0.02 0.04 0.07 0.01 -0.03 -0.09 -0.14 -0.07 0.01 0.02 -0.08 0.01 0.02 -0.09 0.07 0.08 0.30 0.00 0.02 -0.04 0.01 0.01 -0.01 0.01 0.00 -0.04 -0.01 0.01 -0.04 0.01 0.02 -0.05 -0.01 -0.09 -0.13 0.05 0.08 0.11 -0.01 -0.02 0.06 -0.01 -0.11 -0.07 0.05 0.06 0.18 0.02 -0.03 0.09 0.00 0.02 -0.05 -0.03 -0.14 -0.25 0.07 0.16 0.18 -0.03 -0.18 -0.14 0.07 0.12 0.30 0.03 -0.05 0.14 0.16 0.19 0.38 0.06 0.05 0.38 -0.05 -0.02 0.04 -0.04 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