Gaussian 09 GINC-KIMIK2020 CBGUSER 000043671 EM64L-G09RevD.01 10-May-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 263.1285095999998 0 1 AuxInfo=1/0/N:18,14,12,15,11,9,16,10,13,8,19,17,1,2,3,7,5,6,4/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,18.1/rA:33FFFOOO1NCCC3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;s4;s7s8;s8;s10;s10;s11;s12;s13s14;s7;s1s2s3s13;s4;s5s6s16;s8;s9;s9;s11;s7;s12;s14;s15;s16;s16;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11159.inp" -scrdir="/scratch/" chk=000043671.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 000043671 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 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 R33 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 18 18 18 17 17 17 8 18 19 33 19 9 16 24 9 10 20 21 22 11 12 13 23 14 25 15 17 15 26 27 19 28 29 30 31 32 1.3659 1.3658 1.3648 1.4338 1.4166 1.3574 0.981 1.2246 1.4613 1.4549 1.0201 1.5415 1.4915 1.0992 1.0974 1.0968 1.3949 1.3949 1.395 1.087 1.3947 1.0867 1.3949 1.4916 1.3949 1.0861 1.0864 1.5038 1.0951 1.0951 1.0939 1.0951 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 8 19 9 9 16 4 4 4 9 9 10 7 7 7 8 8 21 8 8 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 7 7 7 19 19 28 1 1 1 2 2 3 4 4 4 30 30 31 5 5 6 4 5 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 18 18 18 19 19 19 18 33 16 24 24 9 10 20 10 20 20 8 21 22 21 22 22 11 12 12 13 23 23 14 25 25 15 17 17 15 26 26 14 27 27 19 28 29 28 29 29 2 3 13 3 13 13 30 31 32 31 32 32 6 16 16 111.0687 111.8975 110.7807 109.1523 109.8029 109.4648 109.0198 107.9527 112.2261 107.4855 110.5919 111.5705 110.0625 108.0569 109.2337 110.0321 107.8061 120.0106 119.9918 119.9975 119.9997 120.7455 119.2489 120.0067 120.8811 119.1121 119.9918 120.0218 119.9864 119.9986 119.9991 120.0023 120.0057 121.084 118.9103 108.652 110.5801 111.0612 108.0312 108.2365 110.185 105.1097 105.5565 113.6238 105.567 113.5898 112.6201 111.9061 111.8046 107.5823 110.7758 106.9042 107.5942 123.2098 112.9437 123.8175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 18 18 18 8 8 8 33 33 16 16 16 24 24 24 9 9 9 24 24 24 4 4 4 10 10 10 20 20 20 4 4 9 9 20 20 8 8 12 12 8 8 11 11 10 10 23 23 10 10 25 25 11 11 17 17 11 11 11 15 15 15 12 12 26 26 7 7 28 28 29 29 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 8 8 8 18 18 18 19 19 9 9 9 9 9 9 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 15 15 15 15 19 19 19 19 19 19 9 10 20 30 31 32 6 16 8 21 22 8 21 22 19 28 29 19 28 29 7 21 22 7 21 22 7 21 22 11 12 11 12 11 12 13 23 13 23 14 25 14 25 15 17 15 17 15 26 15 26 14 27 14 27 1 2 3 1 2 3 13 27 13 27 5 6 5 6 5 6 176.8949 -59.999 60.1831 76.0706 -48.8648 -166.7883 0.7165 178.8234 178.9387 -59.629 57.8536 57.9154 179.3478 -63.1696 179.8467 61.4415 -61.2117 -59.5156 -177.9209 59.426 -58.6704 179.4176 61.2574 -179.8561 58.2319 -59.9283 58.3361 -63.5759 178.2639 -63.6224 116.3356 57.8187 -122.2234 177.836 -2.2061 179.9619 0.8537 0.0039 -179.1042 -179.9631 -0.0054 -0.0051 179.9525 -0.0102 -179.9592 179.1113 -0.8377 0.0126 179.9796 -179.9458 0.0212 0.0177 -179.982 179.9667 -0.033 179.9509 -59.9531 59.9933 0.0019 120.0979 -119.9557 -0.0189 179.9809 -179.9859 0.0139 -178.2548 -0.1613 -58.252 119.8416 61.0439 -120.8625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 52444 LenC2= 8562 LenP2D= 27656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.29D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00206 0.00302 0.00452 0.00457 0.00860 0.01208 0.01319 0.01521 0.01681 0.01811 0.02093 0.02152 0.02155 0.02161 0.02173 0.02205 0.02256 0.02265 0.04140 0.04721 0.05123 0.05398 0.05567 0.05789 0.06434 0.08124 0.09055 0.09608 0.09934 0.10312 0.10669 0.11044 0.11567 0.12325 0.13416 0.15200 0.15667 0.15926 0.16001 0.16008 0.16038 0.16145 0.16406 0.17472 0.19661 0.21633 0.21921 0.21988 0.22200 0.22328 0.23163 0.23430 0.23931 0.24894 0.25046 0.25455 0.25741 0.26834 0.28072 0.29656 0.32578 0.33511 0.33583 0.33857 0.33865 0.34071 0.34148 0.34293 0.34392 0.34406 0.34627 0.35178 0.35254 0.35285 0.35309 0.36705 0.37540 0.41109 0.41677 0.42686 0.43135 0.44159 0.44832 0.45774 0.46741 0.47069 0.47481 0.48214 0.49296 0.51397 0.52000 0.90349 RFO step: Lambda=-8.67937949D-09. 1 2 0.00043001 0.00000011 0.00000006 0.00000001 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 R31 R32 R33 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D65 D66 D67 D68 D69 D70 D71 2.67564 2.67735 2.69752 2.78400 2.77233 2.64473 1.88145 2.36033 2.77070 2.76086 1.94388 2.91247 2.88350 2.10211 2.09326 2.11561 2.67168 2.67618 2.66982 2.06939 2.66986 2.07310 2.67364 2.83776 2.66582 2.06873 2.06756 2.86905 2.09149 2.12093 2.09452 2.09646 2.08038 1.97998 1.90881 2.01315 1.96136 1.97413 1.83038 1.95861 1.90959 1.95310 1.88721 1.92167 1.91085 1.91259 1.98482 1.89788 1.88730 1.86831 2.09574 2.10631 2.08057 2.09315 2.07918 2.11081 2.10619 2.08571 2.09129 2.10962 2.08206 2.09087 2.09726 2.09654 2.08938 2.07954 2.09708 2.10655 1.92847 1.94250 1.99284 1.89606 1.85084 1.84780 1.86148 1.84336 1.97166 1.84047 1.97001 1.96626 1.94826 1.93665 1.84806 1.90702 1.91073 1.91216 2.14208 1.93765 2.20300 2.88109 -1.27807 0.86033 1.10171 -1.02999 -3.10345 0.02166 -3.08931 -3.09885 -1.01873 1.07126 0.88650 2.96661 -1.22657 -2.92978 1.24527 -0.84542 -0.63800 -2.74613 1.44636 -1.09474 3.09927 1.07638 3.06082 0.97164 -1.05125 0.94146 -1.14771 3.11258 -0.64827 2.52961 1.40401 -1.70130 -2.77982 0.39806 -3.09961 0.05287 0.00624 -3.12447 3.09426 -0.04658 -0.01136 3.13099 0.00107 -3.10202 3.13158 0.02849 0.00915 -3.13825 -3.13320 0.00258 -0.00336 3.13384 3.09954 -0.04644 -2.73901 -0.62528 1.45697 0.44066 2.55439 -1.64655 -0.00172 -3.13890 -3.13753 0.00848 -2.85630 0.31723 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-0.00039 -0.00037 -0.00038 -0.00004 -0.00001 -0.00003 0.00005 0.00003 0.00004 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00002 -0.00004 0.00003 0.00003 -0.00005 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00002 0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00005 0.00005 0.00009 0.00014 0.00009 0.00021 0.00024 0.00024 -0.00006 -0.00010 -0.00028 -0.00027 -0.00030 -0.00019 -0.00018 -0.00021 0.00065 0.00071 0.00069 0.00057 0.00062 0.00060 0.00005 0.00005 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00011 -0.00015 -0.00005 -0.00008 -0.00005 -0.00009 0.00001 -0.00006 0.00005 -0.00002 0.00000 -0.00003 -0.00004 -0.00006 -0.00001 0.00004 0.00006 0.00011 0.00000 0.00004 0.00002 0.00007 -0.00003 -0.00004 -0.00008 -0.00010 0.00031 0.00030 0.00031 0.00036 0.00035 0.00036 0.00004 0.00005 -0.00001 0.00000 -0.00042 -0.00046 -0.00044 -0.00048 -0.00042 -0.00046 2.67560 2.67734 2.69750 2.78406 2.77236 2.64477 1.88145 2.36032 2.77071 2.76090 1.94389 2.91247 2.88349 2.10212 2.09326 2.11561 2.67168 2.67620 2.66983 2.06939 2.66985 2.07310 2.67362 2.83780 2.66584 2.06874 2.06757 2.86905 2.09150 2.12091 2.09451 2.09646 2.08039 1.97999 1.90879 2.01313 1.96134 1.97409 1.83041 1.95864 1.90954 1.95311 1.88722 1.92164 1.91085 1.91258 1.98479 1.89789 1.88733 1.86831 2.09578 2.10627 2.08057 2.09314 2.07919 2.11081 2.10619 2.08571 2.09129 2.10963 2.08207 2.09085 2.09725 2.09655 2.08938 2.07954 2.09709 2.10655 1.92847 1.94252 1.99282 1.89601 1.85089 1.84782 1.86149 1.84337 1.97165 1.84049 1.97000 1.96625 1.94825 1.93665 1.84808 1.90700 1.91075 1.91216 2.14209 1.93760 2.20304 2.88118 -1.27793 0.86042 1.10192 -1.02975 -3.10322 0.02160 -3.08940 -3.09914 -1.01901 1.07096 0.88631 2.96644 -1.22678 -2.92913 1.24598 -0.84474 -0.63743 -2.74551 1.44696 -1.09469 3.09932 1.07641 3.06081 0.97163 -1.05128 0.94147 -1.14770 3.11257 -0.64839 2.52945 1.40396 -1.70139 -2.77987 0.39797 -3.09960 0.05281 0.00628 -3.12450 3.09426 -0.04661 -0.01140 3.13092 0.00106 -3.10198 3.13164 0.02860 0.00914 -3.13821 -3.13318 0.00265 -0.00339 3.13380 3.09946 -0.04654 -2.73870 -0.62498 1.45728 0.44102 2.55474 -1.64618 -0.00168 -3.13885 -3.13754 0.00848 -2.85673 0.31677 -0.72115 2.45234 1.25823 -1.85146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.002025 0.000430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.658587e-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 R31 R32 R33 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 18 18 18 17 17 17 8 18 19 33 19 9 16 24 9 10 20 21 22 11 12 13 23 14 25 15 17 15 26 27 19 28 29 30 31 32 1.4159 1.4168 1.4275 1.4732 1.4671 1.3995 0.9956 1.249 1.4662 1.461 1.0287 1.5412 1.5259 1.1124 1.1077 1.1195 1.4138 1.4162 1.4128 1.0951 1.4128 1.097 1.4148 1.5017 1.4107 1.0947 1.0941 1.5182 1.1068 1.1223 1.1084 1.1094 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 8 19 9 9 16 4 4 4 9 9 10 7 7 7 8 8 21 8 8 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 7 7 7 19 19 28 1 1 1 2 2 3 4 4 4 30 30 31 5 5 6 4 5 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 18 18 18 19 19 19 18 33 16 24 24 9 10 20 10 20 20 8 21 22 21 22 22 11 12 12 13 23 23 14 25 25 15 17 17 15 26 26 14 27 27 19 28 29 28 29 29 2 3 13 3 13 13 30 31 32 31 32 32 6 16 16 113.4443 109.3668 115.3451 112.3774 113.1091 104.8731 112.2198 109.4116 111.9043 108.129 110.1034 109.4839 109.5834 113.7218 108.7403 108.1341 107.0464 120.0773 120.6827 119.2079 119.9287 119.128 120.9404 120.6756 119.5025 119.8219 120.8722 119.2934 119.7978 120.1639 120.1227 119.7126 119.1488 120.1541 120.6966 110.4933 111.297 114.1815 108.6363 106.0454 105.871 106.6549 105.6169 112.968 105.4511 112.8734 112.6584 111.627 110.9621 105.8859 109.2641 109.4769 109.5589 122.7323 111.0191 126.2224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 D70 18 18 18 8 8 8 33 33 16 16 16 24 24 24 9 9 9 24 24 24 4 4 4 10 10 10 20 20 20 4 4 9 9 20 20 8 8 12 12 8 8 11 11 10 10 23 23 10 10 25 25 11 11 17 17 11 11 11 15 15 15 12 12 26 26 7 7 28 28 29 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 8 8 8 18 18 18 19 19 9 9 9 9 9 9 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 15 15 15 15 19 19 19 19 19 9 10 20 30 31 32 6 16 8 21 22 8 21 22 19 28 29 19 28 29 7 21 22 7 21 22 7 21 22 11 12 11 12 11 12 13 23 13 23 14 25 14 25 15 17 15 17 15 26 15 26 14 27 14 27 1 2 3 1 2 3 13 27 13 27 5 6 5 6 5 165.0743 -73.2279 49.2934 63.1234 -59.014 -177.8149 1.241 -177.0041 -177.5512 -58.3692 61.3788 50.7925 169.9745 -70.2775 -167.8641 71.3487 -48.4392 -36.5546 -157.3418 82.8703 -62.724 177.575 61.672 175.372 55.6709 -60.232 53.942 -65.7591 178.338 -37.1432 144.9358 80.4436 -97.4774 -159.2718 22.8072 -177.5943 3.0292 0.3573 -179.0191 177.288 -2.6689 -0.6509 179.3922 0.0616 -177.7328 179.4265 1.6322 0.5241 -179.8087 -179.5192 0.148 -0.1927 179.5559 177.5906 -2.6608 -156.9336 -35.8261 83.4783 25.2479 146.3555 -94.3401 -0.0985 -179.8457 -179.7671 0.4857 -163.6541 18.1758 -41.2938 140.5361 72.1154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 263.1285095999998 AuxInfo=1/0/N:18,14,12,15,11,9,16,10,13,8,19,17,1,2,3,7,5,6,4/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,18.1/rA:33FFFOOO1NCCC3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;s4;s7s8;s8;s10;s10;s11;s12;s13s14;s7;s1s2s3s13;s4;s5s6s16;s8;s9;s9;s11;s7;s12;s14;s15;s16;s16;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168818 0.000000 2.174483 2.174598 0.000000 6.511252 5.743903 5.244457 0.000000 10.874150 9.086851 9.832160 6.348506 0.000000 10.592067 9.101017 9.409481 4.983979 2.272181 0.000000 7.984544 6.611669 6.974855 2.880881 3.626095 2.675091 0.000000 6.153018 5.335849 5.315736 1.433827 6.091115 4.987411 2.483484 0.000000 6.581101 5.289343 5.746734 2.430019 4.781733 4.131794 1.461270 1.541470 0.000000 4.807960 4.310206 4.290484 2.382113 7.297162 6.414593 3.806642 1.491537 2.517972 0.000000 3.679424 2.999634 2.981994 2.983036 7.663373 7.044269 4.421365 2.500322 3.056920 1.394894 0.000000 4.987935 4.988049 4.968375 3.435809 8.297576 7.339344 4.815687 2.500073 3.607965 1.394878 2.415983 0.000000 2.392325 2.391825 2.377717 4.272415 8.933502 8.415216 5.771228 3.782142 4.361978 2.416081 1.394961 2.789754 0.000000 4.131181 4.648109 4.631128 4.599776 9.482911 8.663465 6.078367 3.781745 4.764187 2.415893 2.789745 1.394661 2.416079 0.000000 2.736403 3.467708 3.454108 4.937796 9.767611 9.139560 6.481150 4.281198 5.069782 2.789662 2.415963 2.415812 1.394869 1.394899 0.000000 8.627550 6.986665 7.660575 4.215337 2.386465 2.410506 1.454923 3.778549 2.400148 4.917953 5.309656 5.951802 6.590643 7.117931 7.394079 0.000000 1.365887 1.365842 1.364845 5.299853 9.595137 9.288407 6.716328 4.999946 5.350864 3.782246 2.500543 4.281316 1.491562 3.781934 2.500019 7.356423 0.000000 6.632868 6.315673 5.427768 1.416622 7.651534 6.085376 4.174091 2.350117 3.705697 2.787943 3.476494 3.395722 4.489816 4.427380 4.890242 5.568685 5.581688 0.000000 10.065003 8.426568 8.975857 5.085371 1.357384 1.224553 2.403653 4.886029 3.716615 6.185682 6.667919 7.176230 7.993472 8.421917 8.782290 1.503764 8.770494 6.347063 0.000000 6.949195 6.284442 6.276986 2.058062 6.225120 4.913344 2.693175 1.099178 2.145346 2.141519 3.411216 2.581975 4.557133 3.974351 4.779737 4.048539 5.890252 2.583266 4.974714 0.000000 6.602564 5.320266 6.113860 3.372006 4.940329 4.592432 2.107066 2.166758 1.097374 2.749627 3.340102 3.552544 4.451100 4.612444 4.987116 2.652531 5.481833 4.506120 4.033766 2.488615 0.000000 6.078810 4.558640 5.080351 2.699161 4.907995 4.561079 2.081299 2.176541 1.096787 2.774799 2.777305 4.053496 4.056973 5.017451 5.018902 2.607434 4.781866 4.032961 3.992703 3.061285 1.772928 0.000000 4.034257 2.873368 2.847503 2.893815 7.144111 6.643845 4.138696 2.720220 2.909586 2.162755 1.086978 3.405969 2.146898 3.876587 3.395878 4.881750 2.694313 3.657261 6.211227 3.784872 3.400246 2.282617 0.000000 8.150776 6.814620 6.898515 2.510974 3.877993 2.586654 1.020096 2.664247 2.038137 4.049222 4.571742 5.153684 5.964081 6.420820 6.762556 2.040348 6.839558 3.788504 2.601681 2.976233 2.949044 2.381380 4.161395 0.000000 6.042455 6.048010 6.027381 3.689323 8.309857 7.191237 4.860109 2.722038 3.873565 2.163970 3.406681 1.086743 3.876404 2.144963 3.394609 6.058278 5.367954 3.530093 7.149273 2.337646 3.759013 4.555805 4.313706 5.237980 0.000000 4.759218 5.542897 5.526684 5.489937 10.309399 9.442882 6.923177 4.652435 5.666252 3.400131 3.875858 2.153936 3.400319 1.086113 2.154183 7.976540 4.652626 5.170635 9.243604 4.650182 5.424488 6.015262 4.962687 7.304111 2.466441 0.000000 2.389585 3.717586 3.708640 5.991749 10.775908 10.211893 7.547269 5.367476 6.122466 3.875956 3.407722 3.392881 2.165831 2.142746 1.086436 8.415258 2.725342 5.865545 9.825173 5.841570 5.986306 6.023728 4.301250 7.836719 4.278821 2.463240 0.000000 8.696515 7.060079 7.988114 4.847599 2.627317 3.089583 2.106208 4.107321 2.672079 5.083745 5.524940 5.961154 6.700478 7.064257 7.388216 1.095079 7.503265 6.158811 2.116589 4.266866 2.452565 2.992828 5.234073 2.952118 6.022752 7.852403 8.368505 0.000000 8.274515 6.478997 7.193947 4.390384 2.651237 3.097329 2.112188 4.102402 2.677412 5.078794 5.179494 6.254772 6.417831 7.313058 7.383436 1.095148 6.977818 5.801072 2.119289 4.620081 3.038091 2.409343 4.562219 2.404524 6.536465 8.250389 8.367515 1.796155 0.000000 5.759678 5.707345 4.612113 2.087973 8.429497 7.022347 4.904286 2.764565 4.157381 2.597441 3.017151 3.085390 3.772717 3.827379 4.123655 6.240044 4.810027 1.093868 7.167373 3.168273 4.863498 4.322274 3.335485 4.597505 3.456457 4.584267 5.021135 6.766052 6.362211 0.000000 7.214742 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2.595754 7.798661 6.766569 4.468838 2.736502 3.302303 2.169153 1.095076 3.430177 2.187720 3.921978 3.455113 5.492884 2.735953 3.315978 6.628046 3.767843 3.899389 2.783584 0.000000 8.325965 6.804407 7.653852 2.420188 3.922040 2.450284 1.028657 2.625704 2.087153 4.088357 4.760801 5.108751 6.151046 6.426678 6.877233 2.091005 7.110858 3.540019 2.549111 2.840031 2.986270 2.573909 4.436468 0.000000 6.118985 6.113685 6.067831 4.056285 7.892433 7.237394 4.582199 2.758810 3.588761 2.176976 3.434223 1.097039 3.906797 2.177420 3.439356 5.682950 5.407625 4.353371 6.893961 2.436756 3.229319 4.275627 4.333770 5.081818 0.000000 4.859060 5.778540 5.378541 5.848272 10.044304 9.530947 6.761046 4.734217 5.501286 3.448839 3.921690 2.178741 3.429719 1.094727 2.172410 7.754169 4.693053 6.025750 9.104853 4.769465 5.059306 5.811274 5.016684 7.265535 2.507792 0.000000 2.477537 3.996670 3.447865 6.190118 10.938596 10.342884 7.595799 5.463308 6.169968 3.938249 3.448565 3.442878 2.180367 2.182421 1.094107 8.551539 2.734580 6.412274 9.948527 5.950176 5.971956 6.026753 4.357474 7.958954 4.348180 2.511859 0.000000 9.185631 7.959788 9.223697 4.883463 2.526491 3.249448 2.129319 4.209644 2.854515 5.270150 6.084354 5.819175 7.219505 6.998355 7.631607 1.106770 8.285210 6.138512 2.145674 4.274738 2.664761 3.337427 6.055588 2.982794 5.574800 7.608160 8.616007 0.000000 8.598364 7.038610 8.531757 4.462809 2.726824 3.060556 2.176583 4.192138 2.738276 5.212935 5.645757 6.112798 6.824570 7.215465 7.536206 1.122349 7.631934 5.861171 2.122892 4.653759 3.018555 2.625136 5.324919 2.665727 6.173847 8.010235 8.510540 1.778767 0.000000 6.154195 5.248640 4.662932 2.139937 8.358496 6.721505 4.817012 2.772954 4.204109 2.836531 3.050466 3.677794 4.006022 4.510080 4.654751 6.237051 4.851348 1.108370 6.999288 3.017493 4.922678 4.446170 3.039945 4.455247 4.098365 5.374495 5.588621 6.832639 6.569982 0.000000 7.738851 6.735138 6.423918 2.132491 7.385671 5.588634 4.095775 2.731522 4.006714 3.551915 4.276693 4.265362 5.428333 5.426736 5.931462 5.531946 6.450965 1.109397 6.022005 2.435399 4.748983 4.589090 4.259925 3.623713 4.248469 6.166868 6.943020 6.114141 6.123348 1.808482 0.000000 7.413204 6.043888 5.804799 2.061158 7.701787 5.760495 4.565531 3.369279 4.432293 4.054938 4.206257 5.135871 5.370307 6.131042 6.237890 5.886686 6.020649 1.100892 6.304234 3.634335 5.396672 4.603241 3.765370 3.857498 5.447277 7.039842 7.201729 6.694619 6.208005 1.803923 1.805676 0.000000 12.107792 10.497286 11.814255 6.893669 0.995622 2.407738 4.397092 6.847537 5.697852 8.193984 8.875206 8.965693 10.163380 10.242467 10.796145 3.274395 11.057739 7.955497 1.968270 6.849003 5.949640 5.983679 8.537693 4.481417 8.706019 10.922124 11.824412 3.483164 3.592200 8.922680 7.843464 8.106516 0.000000 0.6873777 0.1304217 0.1281877 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= 208 208 209 210 211 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 52444 LenC2= 8484 LenP2D= 27327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.52D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1044.03743633848 -1044.15540599844 -0.117969659954 -1044.26839597909 -0.112989980657 -1043.40242494531 0.865971033780 -1044.30527248060 -0.902847535289 -1044.39341580287 -0.088143322268 -1044.39611301684 -0.002697213969 -1044.39652491779 -0.000411900953 -1044.39655603366 -0.000031115866 -1044.39656006537 -0.000004031706 -1044.39656973448 -0.000009669112 -1044.39656966607 0.000000068409 -1044.39656996915 -0.000000303083 -1044.39657003732 -0.000000068169 -1044.39657006548 -0.000000028159 -1044.39657006634 -0.000000000861 -1044.39657006643 -0.000000000090 -1044.39657006642 0.000000000015 -1044.39657007 18 1.041102178230e+03 -5.359249540188e+03 1.821115058060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86838346e-01 -6.69721960e-01 7.23873105e-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 30 31 32 33 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039842368 -0.005636141 0.014993833 0.023191676 0.037282376 0.016129302 0.002914447 -0.000571792 -0.047480535 0.021354051 0.021884783 -0.013589478 0.004038563 0.029117750 0.013449278 0.017816642 -0.028483380 -0.021851810 -0.003660228 -0.008531515 0.007772533 0.010778037 0.008738404 0.015686257 -0.000764253 -0.006052780 -0.008743990 0.005314370 0.001576987 0.009088461 -0.000349544 0.010097475 -0.006582186 -0.002175676 -0.006648375 0.005494730 -0.004247069 0.001273157 0.001465513 -0.004182079 -0.006339188 0.005068260 -0.013717123 -0.003204695 0.006612518 0.003730385 -0.006868411 -0.003256928 0.008888731 -0.021320581 0.010334644 -0.004248246 -0.014430658 -0.022208035 -0.015444423 -0.001354595 0.007981418 0.002538248 -0.006769740 0.006370493 -0.001257252 -0.001297430 0.005183721 -0.014043041 0.010764546 -0.002680816 0.004302703 0.002310036 -0.003541158 0.003280329 -0.009044526 -0.007383797 0.005409144 -0.004240232 0.001019284 -0.003406619 -0.003704409 0.003165368 -0.005257412 0.002677180 -0.000018194 -0.002223732 0.004268596 0.005760716 -0.001997547 0.017573488 0.000924618 -0.009919009 -0.001614646 0.003230549 -0.000520045 -0.008295553 0.006490391 0.003449205 0.000164194 -0.005374962 0.010249135 -0.003320325 -0.003509998 0.047480535 0.012182453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1044.42389504528 -1044.42392460793 -0.000029562649 -1044.42392464197 -0.000000034041 -1044.42392478557 -0.000000143598 -1044.42392481835 -0.000000032785 -1044.42392482198 -0.000000003630 -1044.42392482224 -0.000000000263 -1044.42392482227 -0.000000000030 -1044.42392482229 -0.000000000013 -1044.42392482 9 1.039694416086e+03 -5.302208292059e+03 1.793638273588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 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 V V V V V V V V V V V V V V V V V V V 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0.91385 0.84189 0.85214 0.13520 0.21791 0.16156 1.17428 0.81403 0.75448 0.39826 0.90481 0.84963 0.87733 -0.12654 0.07780 -0.01943 1.17440 0.81413 0.75582 0.52264 0.90310 0.83833 0.86643 -0.00279 0.14927 0.18036 1.17439 0.81403 0.75326 0.57862 0.94041 0.82636 0.84367 0.17988 0.13244 0.12020 1.17426 0.81427 0.73413 0.63307 0.83501 0.89684 0.93262 0.06077 0.15235 0.17921 1.17490 0.81367 0.81346 0.37871 0.76490 0.77458 0.73973 0.10084 0.09773 0.09683 1.17436 0.81432 0.74840 0.67199 0.94027 0.79826 0.89271 0.18040 0.11470 0.17227 1.17470 0.81396 0.81267 0.23151 0.87077 0.73067 0.81522 0.11808 0.14755 0.10423 0.51203 0.27196 0.51397 0.26769 0.51008 0.27402 0.50776 0.19670 0.49018 0.19926 0.51447 0.23902 0.51468 0.24678 0.51159 0.22152 0.50838 0.23876 0.50397 0.27327 0.51221 0.26713 0.51220 0.27823 0.51339 0.24766 0.47232 0.14470 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 30 31 32 33 F F F O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.166156 -0.165461 -0.166931 -0.296436 -0.412943 -0.235128 -0.304820 -0.190349 -0.391500 0.475203 -0.483171 -0.433856 0.295337 -0.201685 -0.363262 -0.412520 0.244656 -0.507695 0.180656 0.216007 0.218335 0.215900 0.295542 0.310565 0.246507 0.238538 0.266894 0.252854 0.222760 0.220662 0.209566 0.238953 0.382978 0.00000 6.52598810e-01 -8.79240261e-01 1.10818559e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6587 -2.2348 2.8167 3.9598 -116.1110 -107.1570 -108.7535 14.9082 -3.3400 -0.9035 -5.4372 3.5168 1.9204 14.9082 -3.3400 -0.9035 151.8195 9.7678 13.6617 12.4220 24.8385 63.9891 -21.3535 -12.7378 2.7479 -1.9164 -6887.1876 -1006.9348 -904.4415 427.1315 -90.3249 -33.4148 15.7749 -82.6548 17.6855 -1519.6417 -1596.6722 -291.7827 -72.1633 -61.1417 -2.9861 0 -1044.4239248 4.871E-9 1.071E-5 -4.0424033,2.6146697,1.4277336,11.083866,-2.4832293,-0.6717621 C01 [X(C12H14F3N1O3)] 0.6525988 -0.8792403 1.1081856 @ 0.000031228 -0.000016044 -0.000023742 0.000000459 -0.000008503 -0.000002424 0.000001131 -0.000009980 -0.000003951 0.000003718 -0.000006453 -0.000010605 0.000002870 0.000019662 0.000011537 0.000003112 0.000001930 0.000004599 -0.000018940 0.000008947 0.000004640 -0.000002789 0.000002161 0.000016422 0.000013004 0.000000516 -0.000003688 0.000000841 0.000009815 -0.000004011 -0.000007031 -0.000001555 -0.000007389 -0.000003599 0.000000209 0.000011447 0.000014673 -0.000020612 0.000021564 0.000011666 -0.000007831 0.000002912 -0.000005964 0.000014261 -0.000015465 -0.000000648 0.000022603 -0.000000333 -0.000047657 0.000028769 0.000006947 -0.000001257 0.000004668 -0.000008563 -0.000010599 -0.000019390 -0.000026112 -0.000001742 -0.000002791 -0.000000207 0.000002298 0.000005467 0.000005599 -0.000002374 0.000003320 -0.000001878 0.000003139 -0.000000435 -0.000000977 0.000004862 -0.000007652 0.000002346 0.000001566 0.000000628 0.000001936 -0.000000301 0.000004965 0.000004593 -0.000000395 0.000001737 0.000001821 0.000003673 -0.000000811 0.000000257 -0.000001189 -0.000002946 0.000002513 0.000001819 -0.000007798 0.000005433 -0.000000325 -0.000008655 0.000007261 0.000003247 -0.000009527 0.000001276 0.000001504 0.000001323 -0.000003759 263.1285095999998 AuxInfo=1/0/N:18,14,12,15,11,9,16,10,13,8,19,17,1,2,3,7,5,6,4/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,18.1/rA:33FFFOOO1NCCC3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;s4;s7s8;s8;s10;s10;s11;s12;s13s14;s7;s1s2s3s13;s4;s5s6s16;s8;s9;s9;s11;s7;s12;s14;s15;s16;s16;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000043671 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H14F3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.1285095999998 0 1 AuxInfo=1/0/N:18,14,12,15,11,9,16,10,13,8,19,17,1,2,3,7,5,6,4/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,18.1/rA:33FFFOOO1NCCC3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;s4;s7s8;s8;s10;s10;s11;s12;s13s14;s7;s1s2s3s13;s4;s5s6s16;s8;s9;s9;s11;s7;s12;s14;s15;s16;s16;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12399.inp" -scrdir="/scratch/" chk=000043671-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 000043671 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 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000093 0.000030 0.075566 0.022415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.782001e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.4516924087 218 512 218 72 72 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 33 33 33 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 0 0 0 0 263.1285095999998 AuxInfo=1/0/N:18,14,12,15,11,9,16,10,13,8,19,17,1,2,3,7,5,6,4/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,18.1/rA:33FFFOOO1NCCC3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;s4;s7s8;s8;s10;s10;s11;s12;s13s14;s7;s1s2s3s13;s4;s5s6s16;s8;s9;s9;s11;s7;s12;s14;s15;s16;s16;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271985 0.000000 2.265083 2.263309 0.000000 6.535605 5.159781 5.499808 0.000000 11.253456 9.715271 11.068161 6.299409 0.000000 10.634900 8.978264 10.003160 4.782802 2.325762 0.000000 8.103294 6.738746 7.701063 2.816816 3.663367 2.815777 0.000000 6.213701 5.192910 5.630072 1.473232 6.114222 5.034980 2.456107 0.000000 6.691082 5.477540 6.455599 2.389845 4.871999 4.236427 1.466189 1.541212 0.000000 4.857529 4.239443 4.479448 2.489763 7.393869 6.501570 3.817475 1.525880 2.541316 0.000000 3.702815 2.853343 3.226140 2.913665 8.080876 7.168787 4.618622 2.547438 3.294437 1.413793 0.000000 5.050259 5.045012 5.008076 3.732850 8.131065 7.421224 4.678781 2.557189 3.457378 1.416175 2.440986 0.000000 2.432930 2.432342 2.438091 4.295563 9.330813 8.547024 5.936131 3.845421 4.542160 2.447028 1.412807 2.809775 0.000000 4.211158 4.820224 4.544780 4.893262 9.374289 8.761084 5.985499 3.858092 4.664716 2.458286 2.826968 1.412828 2.436415 0.000000 2.813200 3.670494 3.328021 5.127502 9.926156 9.269003 6.528461 4.369395 5.117904 2.844187 2.459498 2.447257 1.414832 1.410692 0.000000 8.923001 7.488367 8.745673 4.174332 2.405820 2.471091 1.460987 3.804891 2.473482 5.008042 5.695278 5.798297 6.936810 7.022485 7.529928 0.000000 1.415889 1.416790 1.427468 5.213842 10.248249 9.442969 6.994315 5.061635 5.642967 3.816077 2.515387 4.310754 1.501679 3.812674 2.523571 7.909019 0.000000 6.910824 5.750008 5.511844 1.467054 7.452088 5.695146 4.046621 2.458139 3.730909 3.106008 3.507800 4.092512 4.692747 5.151024 5.408711 5.461962 5.567663 0.000000 10.273000 8.705187 9.907130 4.952539 1.399528 1.249034 2.447988 4.890484 3.785252 6.252048 6.941441 7.084375 8.253182 8.374487 8.902625 1.518236 9.183444 6.069968 0.000000 7.028147 6.206203 6.426858 2.120649 6.160519 5.041049 2.637258 1.112391 2.163253 2.175443 3.438906 2.674039 4.608193 4.076909 4.873977 4.015291 5.928460 2.637963 4.957199 0.000000 6.732642 5.809990 6.826416 3.359918 5.041793 4.844363 2.113160 2.167791 1.107703 2.740884 3.631011 3.238631 4.659593 4.363885 4.974456 2.730003 5.862737 4.583903 4.173962 2.517816 0.000000 6.141345 4.696013 5.974048 2.620039 5.155532 4.608264 2.173420 2.168580 1.119532 2.772498 3.021870 3.880316 4.226347 4.878709 5.028909 2.821170 5.096562 4.058335 4.132864 3.081694 1.790928 0.000000 4.064635 2.578510 3.279377 2.595754 7.798661 6.766569 4.468838 2.736502 3.302303 2.169153 1.095077 3.430178 2.187720 3.921979 3.455113 5.492884 2.735954 3.315978 6.628045 3.767843 3.899389 2.783585 0.000000 8.325965 6.804407 7.653852 2.420188 3.922040 2.450284 1.028657 2.625704 2.087153 4.088357 4.760801 5.108750 6.151045 6.426678 6.877232 2.091006 7.110858 3.540019 2.549111 2.840030 2.986271 2.573909 4.436467 0.000000 6.118985 6.113686 6.067831 4.056285 7.892433 7.237394 4.582199 2.758811 3.588761 2.176976 3.434223 1.097039 3.906797 2.177419 3.439356 5.682951 5.407626 4.353372 6.893961 2.436756 3.229319 4.275628 4.333771 5.081819 0.000000 4.859060 5.778540 5.378541 5.848272 10.044303 9.530947 6.761046 4.734217 5.501285 3.448839 3.921690 2.178741 3.429718 1.094728 2.172409 7.754169 4.693053 6.025751 9.104853 4.769466 5.059305 5.811274 5.016684 7.265534 2.507792 0.000000 2.477537 3.996669 3.447865 6.190117 10.938595 10.342883 7.595798 5.463307 6.169967 3.938248 3.448564 3.442877 2.180366 2.182421 1.094107 8.551539 2.734580 6.412274 9.948526 5.950175 5.971955 6.026753 4.357474 7.958953 4.348180 2.511859 0.000000 9.185630 7.959788 9.223697 4.883463 2.526491 3.249448 2.129319 4.209644 2.854515 5.270150 6.084353 5.819175 7.219505 6.998354 7.631607 1.106770 8.285210 6.138511 2.145674 4.274738 2.664761 3.337426 6.055588 2.982794 5.574800 7.608160 8.616006 0.000000 8.598365 7.038610 8.531757 4.462809 2.726823 3.060556 2.176583 4.192138 2.738277 5.212936 5.645758 6.112798 6.824571 7.215465 7.536206 1.122349 7.631935 5.861171 2.122891 4.653759 3.018556 2.625136 5.324919 2.665727 6.173848 8.010235 8.510540 1.778767 0.000000 6.154195 5.248640 4.662932 2.139936 8.358496 6.721505 4.817012 2.772955 4.204109 2.836531 3.050467 3.677795 4.006022 4.510079 4.654751 6.237051 4.851348 1.108371 6.999288 3.017493 4.922678 4.446171 3.039945 4.455247 4.098365 5.374495 5.588620 6.832639 6.569982 0.000000 7.738851 6.735138 6.423918 2.132490 7.385670 5.588633 4.095775 2.731522 4.006714 3.551915 4.276693 4.265362 5.428333 5.426736 5.931461 5.531946 6.450966 1.109397 6.022005 2.435398 4.748983 4.589090 4.259925 3.623712 4.248470 6.166869 6.943020 6.114140 6.123348 1.808483 0.000000 7.413204 6.043888 5.804799 2.061157 7.701786 5.760496 4.565531 3.369279 4.432293 4.054938 4.206257 5.135871 5.370307 6.131042 6.237890 5.886686 6.020649 1.100891 6.304234 3.634335 5.396672 4.603241 3.765369 3.857498 5.447277 7.039842 7.201729 6.694619 6.208004 1.803923 1.805676 0.000000 12.107792 10.497286 11.814254 6.893670 0.995622 2.407737 4.397092 6.847537 5.697852 8.193984 8.875206 8.965693 10.163379 10.242466 10.796145 3.274395 11.057739 7.955497 1.968270 6.849003 5.949640 5.983679 8.537693 4.481417 8.706019 10.922124 11.824411 3.483164 3.592200 8.922680 7.843463 8.106516 0.000000 C12H14F3NO3 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 0 0 0 0 263.1285095999998 AuxInfo=1/0/N:18,14,12,15,11,9,16,10,13,8,19,17,1,2,3,7,5,6,4/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,18.1/rA:33FFFOOO1NCCC3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;s4;s7s8;s8;s10;s10;s11;s12;s13s14;s7;s1s2s3s13;s4;s5s6s16;s8;s9;s9;s11;s7;s12;s14;s15;s16;s16;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6873777 0.1304217 0.1281877 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= 52444 LenC2= 8484 LenP2D= 27327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.52D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1044.07108783456 -1044.18373798854 -0.112650153975 -1044.30028160321 -0.116543614678 -1043.24257719240 1.057704410809 -1044.30228774065 -1.059710548245 -1044.42065467633 -0.118366935685 -1044.42348689923 -0.002832222893 -1044.42392107446 -0.000434175236 -1044.42396739847 -0.000046324007 -1044.42397319636 -0.000005797890 -1044.42393899709 0.000034199265 -1044.42393854042 0.000000456675 -1044.42393928065 -0.000000740231 -1044.42393929374 -0.000000013090 -1044.42393933446 -0.000000040721 -1044.42393933578 -0.000000001317 -1044.42393933583 -0.000000000053 -1044.42393933584 -0.000000000011 -1044.42393934 18 1.039694311211e+03 -5.302208232727e+03 1.793638289771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185777. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 2.57D+02 6.94D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 9.66D+01 3.97D+00. 99 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 2.71D-01 5.56D-02. 99 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.06D-04 1.62D-03. 76 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.64D-08 1.75D-05. 8 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 2.61D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 8.50D-16 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.185 -1.239 125.185 11.105 -11.256 126.041 289.849 8.290 235.780 26.327 -33.741 232.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2136.400S 2017-05-10T11:48:06.000+02:00 -24.30571 -24.30390 -24.29786 -18.82039 -18.77767 -18.77634 -13.98678 -10.15270 -10.04770 -9.96851 -9.95264 -9.94851 -9.94237 -9.93876 -9.93775 -9.93450 -9.93446 -9.93422 -9.93396 -1.18679 -1.11350 -1.10547 -1.02688 -0.94781 -0.94531 -0.83606 -0.81405 -0.74362 -0.72101 -0.69588 -0.65675 -0.64338 -0.61366 -0.58622 -0.57264 -0.55249 -0.54363 -0.51471 -0.51337 -0.50446 -0.47542 -0.46417 -0.45637 -0.44296 -0.43272 -0.42752 -0.41875 -0.41015 -0.40854 -0.39712 -0.38893 -0.38750 -0.38544 -0.37293 -0.36752 -0.36389 -0.36248 -0.35620 -0.34792 -0.34482 -0.34229 -0.33872 -0.33357 -0.32693 -0.32680 -0.28582 -0.27703 -0.25812 -0.25074 -0.24460 -0.22237 -0.17742 -0.08178 -0.06657 -0.05785 0.02707 0.03096 0.03367 0.04275 0.04898 0.07227 0.08384 0.09402 0.09731 0.10114 0.11135 0.11366 0.11841 0.12461 0.13211 0.13951 0.14921 0.15442 0.16128 0.16776 0.16962 0.17815 0.18562 0.19307 0.19766 0.20672 0.21198 0.22116 0.22595 0.23423 0.24190 0.24700 0.25765 0.26536 0.27535 0.27581 0.29024 0.29514 0.29768 0.30683 0.31497 0.32585 0.33375 0.34070 0.34864 0.36352 0.36479 0.37588 0.38202 0.38485 0.39795 0.40059 0.40232 0.41767 0.42765 0.43565 0.44791 0.45749 0.48336 0.49385 0.50727 0.51757 0.53306 0.54405 0.56776 0.59090 0.59458 0.60271 0.61647 0.63565 0.64261 0.67082 0.68977 0.70891 0.72660 0.73172 0.75337 0.76043 0.76917 0.78215 0.79279 0.81393 0.82264 0.84264 0.84828 0.86279 0.87191 0.88365 0.89614 0.90579 0.93122 0.93844 0.95034 0.96902 0.99419 0.99873 1.02392 1.03369 1.04315 1.05301 1.05632 1.07446 1.08531 1.09242 1.09554 1.10832 1.12833 1.13329 1.14350 1.16208 1.17952 1.22555 1.24448 1.30834 1.33746 1.36872 1.46438 1.53304 1.57312 1.66674 1.71244 1.79865 1.84677 2.17627 22.24889 22.37269 22.40459 22.50341 22.52764 22.54231 22.56477 22.60121 22.63753 22.65089 22.69464 22.76501 31.50761 41.44060 41.50909 41.52899 52.90975 52.93070 53.05934 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 30 31 32 33 F F F O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.166155 -0.165443 -0.166930 -0.296453 -0.412959 -0.235153 -0.304822 -0.190313 -0.391495 0.474990 -0.483030 -0.433888 0.295289 -0.201700 -0.363198 -0.412537 0.244615 -0.507655 0.180711 0.216017 0.218344 0.215903 0.295561 0.310566 0.246541 0.238541 0.266903 0.252846 0.222758 0.220675 0.209563 0.238936 0.382973 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 F F F O O O N C C C C C C C C C C C C -0.166155 -0.165443 -0.166930 -0.296453 -0.029987 -0.235153 0.005744 0.025704 0.042752 0.474990 -0.187469 -0.187347 0.295289 0.036841 -0.096295 0.063067 0.244615 0.161519 0.180711 0.00000 6.90984457e-01 1.19741586e+00 -7.18011433e-01 1.91185357e+02 -1.23927395e+00 1.25185443e+02 1.11050677e+01 -1.12557843e+01 1.26040861e+02 -2.6685 0.0005 0.0011 0.0013 3.4992 7.6358 16.5155 19.0570 29.6914 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 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|A|A|A|A|A|A|A|A|A|A|A|A 16.2494 18.9794 29.6759 42.9147 48.4406 75.5636 88.1722 114.9632 122.4769 126.7442 155.7782 174.9555 218.0107 238.6730 244.6773 251.3046 301.5231 322.8518 338.6350 365.7614 417.6594 428.9018 438.9383 490.6780 506.4027 514.7567 537.5258 590.6563 607.9989 625.4514 638.8745 643.0137 698.7616 703.9601 711.7561 799.7595 813.3007 872.1047 886.7553 932.6134 939.5862 976.6045 985.2493 989.2906 993.9828 996.3179 1013.1469 1031.1998 1050.1346 1054.8100 1081.9650 1103.9139 1117.7364 1121.7877 1157.8516 1173.9688 1186.2786 1192.8718 1199.0413 1236.4000 1254.8717 1268.0226 1291.1197 1305.6259 1334.9548 1338.9534 1388.5469 1391.9756 1431.5454 1440.9887 1456.6463 1459.4076 1461.3188 1474.8299 1475.1309 1477.5362 1600.8092 1617.4401 1672.7284 2834.1819 2864.3782 2946.1428 2955.1697 3009.9585 3012.6562 3029.3537 3111.4844 3126.4190 3152.5963 3157.0520 3173.9024 3466.5571 3517.1481 11.9153 8.4248 5.6179 6.7914 5.0473 3.5681 4.1035 3.2645 3.0473 7.3262 1.7974 2.1411 4.7084 3.4647 3.5861 3.9455 6.5215 8.2702 5.1474 9.1046 3.9460 4.8738 5.8476 3.7768 2.3542 7.3355 3.2364 4.3879 11.8613 5.0307 2.5030 2.2286 1.3932 4.5500 2.1719 2.7542 1.5954 3.8356 4.9919 1.4372 1.4486 2.0948 7.6841 5.9797 1.4312 2.3310 5.7511 4.6248 2.3527 3.3192 3.7645 1.9016 1.3751 1.7858 1.4620 1.9531 1.0961 1.6194 1.9267 1.3904 1.3530 1.5873 1.8941 1.7655 1.3379 1.5999 1.6339 7.0580 1.3556 2.0707 1.2313 1.0725 1.1072 1.2712 1.0965 1.8012 6.2292 6.3003 8.4070 1.0716 1.0703 1.0354 1.0811 1.0882 1.0845 1.1030 1.0990 1.0888 1.0914 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