Gaussian 09 GINC-KIMIK2025 CBGUSER 000281299 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 342.1491191999998 0 1 AuxInfo=1/0/N:22,21,19,17,20,15,16,11,10,14,12,18,13,23,24,1,2,3,4,5,6,9,8,7/E:(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1,23.1/rA:32FFFFFFOO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;s10;s7;s8s10s12;s9s11;s7;s12s14;s10;;s11;s15s18;s17;s19s21;s1s2s3s18;s4s5s6s18;s15;s15;s16;s17;s20;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24632.inp" -scrdir="/scratch/" chk=000281299.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281299 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 19 19 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 6 7 7 8 9 10 10 10 11 11 12 12 14 15 15 15 16 17 17 18 18 18 19 19 20 21 21 22 23 23 23 24 24 24 12 15 13 14 11 13 17 14 19 13 16 16 20 25 26 27 21 28 20 23 24 22 30 29 22 31 32 1.3379 1.3426 1.3426 1.3385 1.3429 1.3429 1.3658 1.4684 1.2126 1.2118 1.4094 1.4857 1.3998 1.5051 1.3953 1.5179 1.3465 1.4751 1.4915 1.1107 1.1107 1.0949 1.4018 1.0948 1.3423 1.5062 1.5024 1.4034 1.0957 1.1083 1.3945 1.091 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 11 13 10 10 14 7 7 13 8 8 10 9 9 11 7 7 7 20 20 25 12 12 14 10 10 21 20 20 23 11 11 22 15 15 18 17 17 22 19 19 21 1 1 1 2 2 3 4 4 4 5 5 6 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 13 17 17 14 19 19 13 16 16 10 12 12 11 16 16 20 25 26 25 26 26 14 27 27 21 28 28 23 24 24 22 30 30 18 29 29 22 31 31 21 32 32 2 3 18 3 18 18 5 6 18 6 18 18 119.6155 121.4823 119.8847 118.633 121.1688 119.8305 119.0007 122.3836 115.0715 122.5449 123.257 121.1584 115.5846 121.4852 122.1848 116.33 101.7824 108.8305 108.8306 113.8528 113.8557 109.268 122.8894 121.5723 115.5383 120.0037 119.5507 120.4455 119.6975 123.6602 116.6423 120.0977 119.3521 120.5502 125.9248 113.0088 121.0664 120.0545 119.6907 120.2548 120.1289 119.6438 120.2273 104.3553 104.3548 115.5404 104.1956 113.5931 113.5938 104.1822 104.1807 115.3605 104.1903 113.8372 113.84 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 13 13 17 17 11 11 17 17 11 11 13 13 10 10 19 19 10 10 14 14 7 7 16 16 7 7 13 13 9 9 11 11 7 7 25 25 26 26 10 10 28 28 23 23 24 24 20 20 20 24 24 24 20 20 20 23 23 23 11 11 30 30 17 17 31 31 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 12 12 15 15 15 11 11 11 11 13 13 13 13 17 17 17 17 14 14 14 14 19 19 19 19 13 13 13 13 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 22 22 22 22 22 22 22 22 13 16 20 25 26 14 19 14 19 8 12 8 12 21 28 21 28 9 16 9 16 22 30 22 30 8 10 8 10 14 27 14 27 12 27 12 27 18 29 18 29 18 29 22 31 22 31 15 29 15 29 1 2 3 1 2 3 4 5 6 4 5 6 21 32 21 32 19 32 19 32 0.0023 -179.9986 179.9931 59.4898 -59.5003 0.0003 -179.9998 -179.9997 0.0001 179.996 -0.0036 -0.004 179.9965 0.0002 -179.9994 -179.9998 0.0005 -179.9973 0.0028 0.0028 -179.997 -0.0003 179.9994 179.9995 -0.0007 0.0034 -179.9971 -179.9957 0.0039 -179.9999 0.0001 -0.0007 179.9993 179.9975 -0.0025 -0.0026 179.9974 179.9847 -0.0146 -63.0957 116.9049 63.0638 -116.9356 -0.0003 179.9996 179.9993 -0.0008 -179.9989 0.0004 -0.0042 179.9951 -179.985 59.448 -59.4181 0.0199 -120.547 120.5868 179.9706 -59.6421 59.583 -0.0345 120.3528 -120.4221 0.0002 -179.9998 -179.9995 0.0005 0.0001 -179.9999 -179.9998 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 12880 NPrTT= 68424 LenC2= 9981 LenP2D= 31902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.22D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00089 0.00132 0.00466 0.00586 0.00811 0.00994 0.01451 0.01558 0.01589 0.01764 0.01801 0.01930 0.02073 0.02075 0.02078 0.02101 0.02111 0.02115 0.02165 0.02770 0.04260 0.04749 0.06228 0.06734 0.09326 0.10497 0.11149 0.11399 0.11826 0.13164 0.15333 0.15734 0.15971 0.15998 0.16001 0.16004 0.18399 0.19908 0.21919 0.22000 0.22299 0.22671 0.23034 0.23674 0.24061 0.24500 0.24584 0.24814 0.25001 0.25091 0.25314 0.25378 0.26474 0.27465 0.29070 0.29841 0.31171 0.32373 0.32578 0.32646 0.33053 0.33238 0.34092 0.34175 0.34258 0.34400 0.34654 0.34700 0.35289 0.36423 0.38073 0.40081 0.41554 0.41780 0.44849 0.45556 0.45844 0.46595 0.48115 0.50292 0.54437 0.55437 0.56517 0.57051 0.60209 0.69737 0.88266 0.98691 1.03079 RFO step: Lambda=-4.18092947D-09. 1 2 3 0.00574843 0.00001553 0.00000000 0.00001103 0.00000024 0.00000024 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 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 2.67157 2.66933 2.67379 2.64599 2.68926 2.68746 2.62186 2.80862 2.40580 2.41010 2.69204 2.81486 2.67900 2.83483 2.66949 2.84882 2.60324 2.77514 2.84168 2.08787 2.08547 2.06792 2.66445 2.06842 2.56600 2.85169 2.85593 2.66852 2.06847 2.07271 2.67817 2.06889 2.06940 2.15050 2.11632 2.09207 2.07478 2.09920 2.09137 2.09261 2.13237 2.03393 2.11567 2.12947 2.11386 2.03980 2.12073 2.11011 2.05228 1.81563 1.92376 1.93354 1.94252 1.97703 1.87201 2.14217 2.09622 2.04477 2.09450 2.06985 2.11883 2.10768 2.12263 2.05272 2.09564 2.06380 2.12374 2.20823 2.00509 2.06970 2.09542 2.09351 2.09425 2.09737 2.09319 2.09262 1.86229 1.86142 1.95920 1.85706 1.95043 1.96632 1.86564 1.86765 1.98183 1.84025 1.95257 1.94752 -0.27799 2.91612 -3.01836 1.18076 -0.88841 -0.00436 3.13599 -3.13938 0.00096 -3.09460 0.03536 0.04049 -3.11274 -0.00253 3.13870 -3.13771 0.00352 3.13728 -0.01620 -0.00307 3.12664 0.00135 -3.14044 -3.14148 -0.00009 -0.00476 -3.13483 3.08188 -0.04819 3.11900 -0.03024 0.02939 -3.11985 3.13329 -0.00087 0.00350 -3.13065 2.81097 -0.35080 -1.40096 1.72045 0.71007 -2.45170 0.00178 -3.14072 -3.13944 0.00124 3.11733 -0.00342 -0.04399 3.11845 2.15994 0.06834 -2.02149 -0.96270 -3.05430 1.13906 2.97423 -1.19532 0.86174 -0.18649 1.92715 -2.29898 -0.00211 3.14055 3.13969 -0.00084 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0.00012 -0.00002 -0.00003 -0.00009 0.00007 0.00008 0.00000 0.00546 0.00452 -0.00319 -0.00345 -0.00337 0.00006 0.00009 -0.00006 -0.00003 -0.00090 -0.00066 -0.00078 -0.00055 0.00006 0.00004 -0.00006 -0.00007 0.00014 0.00032 0.00011 0.00029 -0.00003 0.00000 0.00000 0.00002 0.00018 -0.00005 0.00117 0.00094 0.00035 0.00054 -0.00059 -0.00039 0.00013 -0.00006 -0.00005 -0.00024 0.00391 0.00417 0.00418 0.00444 0.00395 0.00422 -0.00003 -0.00001 -0.00001 0.00001 0.00063 0.00036 -0.00011 -0.00038 0.00103 0.00099 0.00095 0.00173 0.00169 0.00164 -0.00374 -0.00377 -0.00363 -0.00445 -0.00448 -0.00434 0.00006 0.00005 0.00003 0.00002 -0.00003 -0.00002 -0.00005 -0.00004 0.00005 -0.00012 0.00005 0.00007 0.00007 -0.00016 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00016 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 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-0.00001 0.00008 -0.00014 0.00003 0.00014 0.00000 -0.00023 0.00000 -0.00018 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00005 -0.00001 0.00007 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00039 0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00003 0.00014 -0.00008 -0.00002 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00006 0.00019 0.00012 0.00018 -0.00022 -0.00030 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00009 0.00033 -0.00024 0.00000 -0.00002 0.00002 0.00023 -0.00005 -0.00018 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00013 -0.00001 -0.00019 -0.00008 0.00009 0.00006 -0.00006 0.00000 -0.00011 0.00005 0.00005 0.00007 0.00370 0.00288 -0.00232 -0.00266 -0.00248 -0.00001 0.00010 -0.00011 -0.00001 -0.00094 -0.00072 -0.00084 -0.00061 0.00005 0.00004 -0.00006 -0.00006 0.00010 0.00033 0.00000 0.00023 -0.00006 -0.00003 0.00005 0.00008 0.00054 0.00032 0.00140 0.00118 -0.00009 0.00022 -0.00090 -0.00060 0.00036 0.00007 0.00013 -0.00016 0.00526 0.00544 0.00561 0.00579 0.00520 0.00538 -0.00002 -0.00001 -0.00002 0.00000 0.00061 0.00042 -0.00018 -0.00037 0.00086 0.00077 0.00076 0.00161 0.00152 0.00151 -0.00371 -0.00383 -0.00368 -0.00447 -0.00459 -0.00445 0.00008 0.00007 0.00005 0.00004 -0.00004 -0.00003 -0.00005 -0.00005 2.67164 2.66920 2.67381 2.64613 2.68926 2.68723 2.62186 2.80845 2.40578 2.41010 2.69204 2.81486 2.67900 2.83481 2.66948 2.84881 2.60325 2.77511 2.84173 2.08786 2.08554 2.06791 2.66444 2.06843 2.56603 2.85171 2.85590 2.66852 2.06847 2.07271 2.67816 2.06889 2.06940 2.15090 2.11635 2.09207 2.07475 2.09917 2.09137 2.09264 2.13251 2.03384 2.11565 2.12942 2.11389 2.03981 2.12072 2.11011 2.05230 1.81569 1.92395 1.93366 1.94270 1.97681 1.87171 2.14220 2.09620 2.04476 2.09450 2.06984 2.11885 2.10758 2.12296 2.05247 2.09564 2.06378 2.12376 2.20847 2.00504 2.06951 2.09542 2.09352 2.09424 2.09737 2.09320 2.09262 1.86242 1.86141 1.95901 1.85699 1.95052 1.96638 1.86558 1.86765 1.98172 1.84030 1.95262 1.94759 -0.27429 2.91900 -3.02068 1.17810 -0.89088 -0.00437 3.13609 -3.13950 0.00096 -3.09554 0.03465 0.03965 -3.11335 -0.00248 3.13875 -3.13776 0.00346 3.13738 -0.01587 -0.00307 3.12687 0.00129 -3.14047 -3.14143 -0.00001 -0.00422 -3.13451 3.08328 -0.04701 3.11892 -0.03002 0.02849 -3.12045 3.13365 -0.00080 0.00364 -3.13082 2.81623 -0.34536 -1.39535 1.72624 0.71527 -2.44633 0.00175 -3.14073 -3.13946 0.00124 3.11793 -0.00300 -0.04417 3.11808 2.16080 0.06910 -2.02073 -0.96108 -3.05278 1.14057 2.97052 -1.19914 0.85806 -0.19096 1.92256 -2.30343 -0.00203 3.14062 3.13974 -0.00080 0.00050 3.14104 -3.14020 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.029999 0.005748 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.847676e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 7 7 8 9 10 10 10 11 11 12 12 14 15 15 15 16 17 17 18 18 18 19 19 20 21 21 22 23 23 23 24 24 24 12 15 13 14 11 13 17 14 19 13 16 16 20 25 26 27 21 28 20 23 24 22 30 29 22 31 32 1.4137 1.4126 1.4149 1.4002 1.4231 1.4221 1.3874 1.4863 1.2731 1.2754 1.4246 1.4896 1.4177 1.5001 1.4126 1.5075 1.3776 1.4685 1.5038 1.1049 1.1036 1.0943 1.41 1.0946 1.3579 1.509 1.5113 1.4121 1.0946 1.0968 1.4172 1.0948 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 11 11 13 10 10 14 7 7 13 8 8 10 9 9 11 7 7 7 20 20 25 12 12 14 10 10 21 20 20 23 11 11 22 15 15 18 17 17 22 19 19 21 1 1 1 2 2 3 4 4 4 5 5 6 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 13 17 17 14 19 19 13 16 16 10 12 12 11 16 16 20 25 26 25 26 26 14 27 27 21 28 28 23 24 24 22 30 30 18 29 29 22 31 31 21 32 32 2 3 18 3 18 18 5 6 18 6 18 18 123.2148 121.2564 119.8667 118.8759 120.2753 119.8267 119.898 122.1757 116.5354 121.2189 122.0098 121.115 116.8717 121.509 120.9002 117.5872 104.0282 110.2234 110.7834 111.2982 113.2754 107.2583 122.7374 120.1048 117.1564 120.006 118.5937 121.4003 120.7609 121.6178 117.6121 120.0713 118.2471 121.6816 126.5224 114.883 118.5849 120.0588 119.9494 119.9917 120.1703 119.9312 119.8984 106.7015 106.6516 112.2538 106.4018 111.7512 112.6619 106.8934 107.0084 113.5503 105.4388 111.8739 111.5849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 12 13 13 17 17 11 11 17 17 11 11 13 13 10 10 19 19 10 10 14 14 7 7 16 16 7 7 13 13 9 9 11 11 7 7 25 25 26 26 10 10 28 28 23 23 24 24 20 20 20 24 24 24 20 20 20 23 23 23 11 11 30 30 17 17 31 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 12 12 15 15 15 11 11 11 11 13 13 13 13 17 17 17 17 14 14 14 14 19 19 19 19 13 13 13 13 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 22 22 22 22 22 22 22 13 16 20 25 26 14 19 14 19 8 12 8 12 21 28 21 28 9 16 9 16 22 30 22 30 8 10 8 10 14 27 14 27 12 27 12 27 18 29 18 29 18 29 22 31 22 31 15 29 15 29 1 2 3 1 2 3 4 5 6 4 5 6 21 32 21 32 19 32 19 -15.9278 167.0814 -172.9394 67.6525 -50.902 -0.2498 179.6788 -179.8734 0.0552 -177.3074 2.0261 2.3199 -178.3466 -0.1448 179.8345 -179.7774 0.2019 179.7527 -0.9281 -0.1759 179.1433 0.0774 -179.934 -179.9937 -0.0052 -0.273 -179.6128 176.5788 -2.761 178.7057 -1.7325 1.684 -178.7542 179.5243 -0.0497 0.2007 -179.3732 161.0567 -20.0996 -80.269 98.5747 40.684 -140.4723 0.1018 -179.9502 -179.8768 0.0712 178.6097 -0.1957 -2.5205 178.6741 123.7553 3.9155 -115.8228 -55.1585 -174.9983 65.2634 170.4111 -68.4865 49.3743 -10.685 110.4174 -131.7218 -0.121 179.94 179.8909 -0.0481 0.0311 179.9702 -179.9168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.1491191999998 AuxInfo=1/0/N:22,21,19,17,20,15,16,11,10,14,12,18,13,23,24,1,2,3,4,5,6,9,8,7/E:(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1,23.1/rA:32FFFFFFOO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;s10;s7;s8s10s12;s9s11;s7;s12s14;s10;;s11;s15s18;s17;s19s21;s1s2s3s18;s4s5s6s18;s15;s15;s16;s17;s20;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.117438 0.000000 2.117432 2.118850 0.000000 2.269951 3.721195 3.721258 0.000000 3.725476 4.133868 4.645765 2.115562 0.000000 3.726082 4.645898 4.134987 2.115544 2.119196 0.000000 5.924050 4.958117 4.957989 5.732215 4.540637 4.540051 0.000000 7.278080 6.909481 6.909339 6.137079 4.469057 4.467661 2.879119 0.000000 10.483731 9.215398 9.215260 10.351990 8.950336 8.949729 4.643647 5.388126 0.000000 9.307493 8.605865 8.605670 8.419941 6.749352 6.748156 3.817719 2.377783 3.638272 0.000000 10.073899 9.151357 9.151167 9.436397 7.827069 7.826067 4.246193 3.639234 2.374633 1.409427 0.000000 7.233059 6.298126 6.297974 6.825401 5.418008 5.417209 1.365753 2.383098 3.575210 2.541513 2.882144 0.000000 7.822950 7.178016 7.177849 6.969952 5.354338 5.353172 2.527836 1.212605 4.176183 1.485745 2.526083 1.517908 0.000000 9.600242 8.463000 8.462843 9.303747 7.847400 7.846668 3.682650 4.176368 1.211801 2.539210 1.505087 2.479158 2.964383 0.000000 4.932119 4.379853 4.379711 4.377171 3.139999 3.139109 1.468377 2.603648 5.985035 4.382977 5.175855 2.450203 2.904364 4.926992 0.000000 8.164402 7.004967 7.004824 8.002491 6.666877 6.666260 2.288428 3.599429 2.355577 2.891162 2.531949 1.346506 2.513200 1.475124 3.649253 0.000000 10.095054 9.583935 9.583718 8.934334 7.195422 7.194025 4.998788 2.829667 4.804344 1.399807 2.431458 3.828253 2.481960 3.819123 5.281017 4.290820 0.000000 2.407576 2.385392 2.385403 2.402326 2.385646 2.385688 3.608826 4.924653 8.239918 6.900815 7.681711 4.868935 5.416992 7.287320 2.525042 5.890446 7.719666 0.000000 11.461239 10.537183 10.536975 10.762682 9.107505 9.106452 5.640274 4.802641 2.820671 2.426920 1.395325 4.277069 3.798555 2.499710 6.550454 3.808689 2.800976 9.064621 0.000000 3.630961 2.958263 2.958060 3.655691 3.024730 3.024378 2.296793 4.088240 6.906689 5.806588 6.465055 3.605693 4.348853 5.978765 1.491540 4.562968 6.763254 1.342306 7.857986 0.000000 11.486098 10.920013 10.919779 10.332896 8.578544 8.577167 6.230633 4.230222 5.036505 2.426328 2.803064 4.967546 3.775188 4.307964 6.639723 5.149381 1.401822 9.102964 2.424602 8.110500 0.000000 12.107562 11.348856 11.348627 11.166826 9.439815 9.438588 6.497496 5.038799 4.223011 2.800201 2.424948 5.146452 4.285623 3.795477 7.180692 4.956845 2.422342 9.700645 1.403383 8.587705 1.394487 0.000000 1.337944 1.342640 1.342642 2.754467 3.520482 3.521008 4.710657 6.390092 9.202400 8.258157 8.923606 6.052265 6.788055 8.359032 3.887713 6.905962 9.154352 1.506196 10.317862 2.464481 10.523719 11.046660 0.000000 2.760081 3.518562 3.518852 1.338450 1.342906 1.342911 4.436963 4.856650 9.033741 7.104217 8.100730 5.494059 5.644837 7.973171 3.050448 6.690238 7.675181 1.502384 9.432293 2.508880 9.076799 9.866779 2.560318 0.000000 5.262053 5.091551 4.699398 4.430795 3.366830 2.736726 2.107744 2.324075 6.227038 4.257702 5.181034 2.739798 2.827877 5.123187 1.110691 3.987012 5.002850 2.942365 6.504523 2.190475 6.370026 7.012780 4.346408 3.133988 0.000000 5.262002 4.699477 5.091365 4.430662 2.737204 3.365134 2.107741 2.324140 6.227099 4.257859 5.181171 2.739868 2.827993 5.123271 1.110687 3.987069 5.003038 2.942219 6.504681 2.190507 6.370225 7.012966 4.346335 3.133569 1.811470 0.000000 8.024953 6.687538 6.687419 8.170200 7.010844 7.010460 2.516944 4.511850 2.592878 3.984869 3.506775 2.134375 3.518804 2.183409 3.984507 1.094865 5.384672 5.904202 4.673014 4.564531 6.207847 5.913766 6.713829 6.910000 4.455698 4.455722 0.000000 9.722247 9.406267 9.406052 8.360554 6.615675 6.614133 5.148685 2.519506 5.763683 2.160922 3.421704 4.176267 2.674927 4.697968 5.119131 4.913761 1.094769 7.411089 3.895726 6.606780 2.172308 3.416835 8.892585 7.164089 4.740131 4.740318 5.998806 0.000000 4.003439 2.844804 2.844396 4.539027 4.062444 4.062255 2.263386 4.702695 6.538893 6.061046 6.489014 3.622400 4.693147 5.756499 2.178383 4.285215 7.172280 2.136713 7.877808 1.108315 8.453787 8.760863 2.684545 3.519241 2.940383 2.940578 4.029653 7.172658 0.000000 12.124466 11.075107 11.074907 11.579120 9.965905 9.964965 6.218780 5.760706 2.503892 3.417298 2.155542 4.891497 4.679114 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13096 0.86124 1.03080 0.89371 1.16869 1.36982 1.40958 0.32282 0.43581 0.49147 1.13096 0.86128 1.02907 0.89523 1.41609 1.25674 1.27332 0.49368 0.38078 0.39112 1.13096 0.86128 1.02907 0.89524 1.41413 1.33025 1.20178 0.49269 0.43193 0.34098 1.13096 0.86123 1.03113 0.89355 1.15207 1.38552 1.40962 0.29483 0.45923 0.49101 1.13095 0.86127 1.02823 0.89922 1.36489 1.37064 1.21079 0.45993 0.45837 0.34573 1.13095 0.86127 1.02822 0.89926 1.36996 1.30922 1.26715 0.46383 0.41753 0.38267 1.13230 0.85934 0.94505 0.90103 1.00148 1.15070 1.29438 0.18284 0.33406 0.45973 1.13244 0.85919 0.97254 0.85379 1.26482 1.18028 0.96341 0.31726 0.27730 0.34253 1.13245 0.85920 0.97543 0.84184 1.27190 1.17271 0.95573 0.35795 0.26156 0.33518 1.17428 0.81370 0.75111 0.47137 0.90063 0.93780 0.79891 -0.19722 -0.18474 0.22716 1.17433 0.81371 0.75549 0.47478 0.93611 0.91124 0.77265 -0.10859 -0.17434 0.20976 1.17445 0.81379 0.78107 0.28899 0.78458 0.96257 0.79910 -0.05721 -0.06481 0.19971 1.17450 0.81362 0.79079 0.35927 0.93815 0.87925 0.70476 0.09559 0.15268 0.17112 1.17448 0.81376 0.79015 0.31419 0.92275 0.89449 0.71319 0.14306 0.05647 0.17008 1.17435 0.81406 0.74821 0.65906 0.79405 0.82421 0.99542 0.01950 0.03510 0.22388 1.17431 0.81392 0.74818 0.59596 0.91299 0.94813 0.78395 0.17566 0.17204 0.22640 1.17437 0.81396 0.75611 0.55303 0.94173 0.94534 0.73354 0.08579 0.14735 0.21047 1.17416 0.81414 0.74851 0.38045 0.91729 0.86648 0.88884 -0.01297 -0.10598 0.23312 1.17436 0.81397 0.75566 0.55421 0.93536 0.95266 0.73524 0.08733 0.14766 0.20965 1.17448 0.81381 0.76613 0.54373 0.92731 0.96209 0.68473 -0.02806 0.20675 0.16757 1.17439 0.81410 0.75727 0.52697 0.92600 0.94609 0.74690 -0.00137 0.11268 0.22937 1.17441 0.81409 0.75952 0.52666 0.95612 0.92037 0.73562 0.15313 -0.04630 0.22556 1.17460 0.81382 0.82270 0.23338 0.86507 0.79386 0.73212 0.11953 0.09955 0.08594 1.17460 0.81378 0.81789 0.28941 0.73571 0.92373 0.73379 0.08515 0.11713 0.08388 0.50089 0.22144 0.50090 0.22144 0.50499 0.21150 0.51090 0.20485 0.49825 0.20809 0.50915 0.20216 0.51636 0.23685 0.51621 0.23714 4.7029 -1.7165 -0.1455 5.0085 -141.0136 -144.0565 -135.7630 -17.8316 -2.7160 -1.2274 -0.7359 -3.7788 4.5147 -17.8316 -2.7160 -1.2274 263.7730 -68.4995 26.2231 -4.8149 -103.5547 1.8287 -10.6254 -10.7753 4.7138 0.6859 -11876.9527 -1884.5146 -295.9697 -388.3215 -151.9944 -236.6594 -99.8007 -84.6399 -102.2713 -2509.2317 -2174.4433 -369.1044 -42.5763 -69.1091 19.3426 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 0 342.1491191999998 AuxInfo=1/0/N:22,21,19,17,20,15,16,11,10,14,12,18,13,23,24,1,2,3,4,5,6,9,8,7/E:(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1,23.1/rA:32FFFFFFOO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;s10;s7;s8s10s12;s9s11;s7;s12s14;s10;;s11;s15s18;s17;s19s21;s1s2s3s18;s4s5s6s18;s15;s15;s16;s17;s20;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267539 0.000000 2.268694 2.264060 0.000000 2.841752 4.186288 2.828976 0.000000 3.506882 4.599703 4.311954 2.268001 0.000000 4.342632 4.755556 3.876232 2.268919 2.263898 0.000000 5.668545 4.681989 5.779167 5.776938 4.483022 4.409496 0.000000 7.445902 6.947802 7.275013 6.391630 4.990773 4.321019 2.905474 0.000000 9.950664 8.857319 10.391803 10.357613 8.639378 8.922303 4.739927 5.501123 0.000000 9.180536 8.493894 9.271172 8.551582 6.866742 6.634351 3.845717 2.418667 3.700510 0.000000 9.785831 8.950199 10.017723 9.512683 7.758142 7.739015 4.299357 3.702081 2.424204 1.424566 0.000000 6.965050 6.058961 7.129848 6.885063 5.354259 5.300725 1.387429 2.424248 3.647544 2.553704 2.913241 0.000000 7.766065 7.084513 7.784958 7.136100 5.565912 5.240662 2.534803 1.273096 4.229108 1.489562 2.539733 1.507531 0.000000 9.150510 8.144588 9.492433 9.307346 7.600593 7.758072 3.731681 4.226096 1.275371 2.536642 1.500126 2.498477 2.953839 0.000000 4.833578 4.224532 4.784249 4.420398 3.275840 2.923256 1.486260 2.741864 6.113299 4.501526 5.298053 2.528449 3.024739 5.015995 0.000000 7.735608 6.676461 8.057364 8.022321 6.436221 6.597541 2.351682 3.664759 2.388903 2.899357 2.539173 1.377575 2.514586 1.468541 3.740054 0.000000 10.098418 9.563210 10.098132 9.117214 7.466221 7.074113 5.031858 2.853974 4.882214 1.417664 2.459791 3.852408 2.503617 3.835227 5.409579 4.316863 0.000000 2.427290 2.419168 2.434032 2.436302 2.431416 2.426492 3.658789 5.133219 8.299896 7.032599 7.784684 4.943143 5.565380 7.335009 2.556462 5.944685 7.885382 0.000000 11.167880 10.353841 11.424899 10.843396 9.033703 9.031339 5.711351 4.872278 2.874098 2.454948 1.412636 4.325654 3.828143 2.521608 6.688535 3.834166 2.833156 9.180022 0.000000 3.503123 2.732166 3.456703 3.695200 3.089028 2.938865 2.356640 4.234622 7.025964 5.929244 6.587609 3.695006 4.471910 6.069946 1.503753 4.659736 6.900488 1.357868 7.996447 0.000000 11.439088 10.884022 11.492637 10.496300 8.781952 8.467487 6.277311 4.263117 5.114542 2.448875 2.832222 5.002413 3.801965 4.332345 6.774342 5.180131 1.409965 9.262560 2.452389 8.252741 0.000000 11.925938 11.240044 12.098135 11.287403 9.489808 9.352209 6.561540 5.096182 4.285268 2.828800 2.447189 5.192018 4.318156 3.819476 7.323194 4.986234 2.449149 9.840984 1.412120 8.733431 1.417228 0.000000 1.413732 1.412550 1.414907 2.781408 3.503833 3.655769 4.793026 6.586689 9.287216 8.399166 9.044286 6.150624 6.939941 8.435162 3.927262 6.991576 9.323094 1.509048 10.450810 2.493406 10.689581 11.199143 0.000000 3.006286 3.805825 3.102093 1.400196 1.423097 1.422144 4.415796 5.078417 8.977774 7.181489 8.118099 5.489769 5.758452 7.913118 3.046609 6.642659 7.809754 1.511295 9.456508 2.505891 9.191058 9.934585 2.583660 0.000000 5.452672 4.759100 4.966410 4.624416 3.817905 2.751629 2.136576 2.391722 6.518468 4.466386 5.432890 2.900768 2.998546 5.355782 1.104854 4.204266 5.194933 3.038423 6.780113 2.165389 6.589133 7.273932 4.394715 3.339838 0.000000 4.960852 4.830089 5.222868 4.239563 2.636096 2.732126 2.142635 2.593833 6.295938 4.386579 5.277882 2.803501 2.994675 5.164000 1.103584 4.031219 5.159599 2.844638 6.610871 2.188765 6.514240 7.139810 4.308507 2.849238 1.778224 0.000000 7.447344 6.241006 7.867716 8.121221 6.634975 6.939598 2.563484 4.563873 2.625736 3.993237 3.520617 2.146494 3.511557 2.195688 4.030996 1.094294 5.410844 5.897901 4.708360 4.618495 6.243327 5.951519 6.748007 6.791759 4.634013 4.443683 0.000000 9.849405 9.443728 9.734240 8.586756 7.053398 6.471361 5.151586 2.508013 5.832545 2.166364 3.442631 4.177253 2.682904 4.701309 5.226540 4.925332 1.094563 7.587176 3.927498 6.727799 2.189572 3.450535 9.063582 7.346372 4.868679 4.907451 6.006520 0.000000 3.738762 2.312804 3.655206 4.547634 4.079562 3.983141 2.404703 4.819338 6.775177 6.220638 6.683238 3.784836 4.830547 5.954128 2.202796 4.493293 7.325402 2.114720 8.091206 1.096832 8.625252 8.960997 2.675356 3.495381 2.820602 3.056194 4.227214 7.281671 0.000000 11.716000 10.818508 12.054675 11.608479 9.775093 9.885129 6.280815 5.823668 2.529229 3.435977 2.158071 4.928226 4.695566 2.699448 7.396699 4.154942 3.927473 9.832646 1.094588 8.611725 3.455054 2.194492 11.028163 10.213945 7.571185 7.370971 4.842684 5.021625 8.596903 0.000000 12.198025 11.732524 12.195299 11.052695 9.382586 8.979448 7.198844 4.922754 6.187734 3.441079 3.927025 5.978151 4.676667 5.427145 7.558125 6.247006 2.174372 9.994866 3.443256 9.056053 1.094810 2.181364 11.453751 9.799198 7.289471 7.239884 7.318896 2.526857 9.499216 4.362522 0.000000 12.998540 12.313673 13.192779 12.357356 10.533547 10.419667 7.635430 6.168573 4.948505 3.923877 3.438747 6.258745 5.413197 4.696314 8.416863 5.961813 3.439880 10.931037 2.176338 9.822994 2.180583 1.095079 12.286812 11.010373 8.364487 8.219292 6.875668 4.357053 10.035518 2.533458 2.510354 0.000000 0.5452137 0.0889755 0.0799963 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= 239 239 239 239 239 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12880 NPrTT= 68424 LenC2= 9920 LenP2D= 31579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.29D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 239 240 240 240 240 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1399.10670534634 -1399.10273105716 0.003974289182 -1398.62278428139 0.479946775765 -1399.23141024669 -0.608625965298 -1399.36016644222 -0.128756195527 -1399.38174855016 -0.021582107939 -1399.48301715659 -0.101268606433 -1399.50502974776 -0.022012591171 -1399.50898075112 -0.003951003363 -1399.50923316643 -0.000252415313 -1399.50928826419 -0.000055097755 -1399.50930554934 -0.000017285151 -1399.50930879512 -0.000003245776 -1399.50947441908 -0.000165623964 -1399.50946126979 0.000013149292 -1399.50947538249 -0.000014112703 -1399.50947584089 -0.000000458403 -1399.50947593122 -0.000000090326 -1399.50947595958 -0.000000028360 -1399.50947596092 -0.000000001337 -1399.50947596112 -0.000000000205 -1399.50947596113 -0.000000000010 -1399.50947596 22 1.395525620980e+03 -7.383830608978e+03 2.544569865522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795318. IVT= 218294 IEndB= 218294 NGot= 939524096 MDV= 398215947 LenX= 398215947 LenY= 398149970 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85027487e+00 -6.75306691e-01 -5.72625656e-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 27 28 29 30 31 32 9 9 9 9 9 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.054026879 -0.032985249 -0.005060827 0.010780654 0.046910729 -0.056592170 0.008908164 0.031124004 0.066858037 -0.059709503 -0.016831798 -0.003053064 0.037579984 -0.010984282 -0.064636749 0.035702842 -0.027078543 0.060794335 -0.005711935 -0.000947622 -0.000209926 -0.042544256 -0.068918093 -0.009460496 0.047809316 0.071696771 0.009874225 -0.007188506 0.001821098 0.000122180 -0.003826292 0.008270606 0.001003774 0.000335499 -0.010663001 -0.001353210 0.042754639 0.065086931 0.008996898 -0.047060647 -0.066815187 -0.009248620 -0.001155769 -0.000861237 -0.000151458 0.024176290 0.022342442 0.003222372 -0.001560382 -0.013171889 -0.001709059 -0.015783327 -0.001701585 -0.000434932 0.012093161 0.006017241 0.000947645 0.004434565 0.007183176 0.000962368 -0.002296019 -0.014279482 -0.001854789 0.012422887 0.006688354 0.001049342 0.022427320 -0.019866915 -0.002151390 -0.000706774 0.029378434 0.003786921 -0.005992627 -0.000438808 -0.005659358 -0.006142172 -0.001788316 0.005250817 -0.002148658 -0.001080837 -0.000168680 -0.001132863 0.000786369 0.000068599 -0.004167795 -0.006512256 -0.000910384 -0.001998849 0.000463401 0.000028219 0.001254345 -0.002321534 -0.000284137 0.002473588 -0.000522923 -0.000026483 0.071696771 0.025395193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1399.56659576979 -1399.56717510928 -0.000579339488 -1399.56717531543 -0.000000206154 -1399.56717121892 0.000004096510 -1399.56717801028 -0.000006791356 -1399.56739360079 -0.000215590506 -1399.56739391389 -0.000000313099 -1399.56739369305 0.000000220833 -1399.56739399376 -0.000000300708 -1399.56739401900 -0.000000025244 -1399.56739402093 -0.000000001928 -1399.56739402115 -0.000000000216 -1399.56739402120 -0.000000000056 -1399.56739402120 0.000000000009 -1399.56739402 14 1.393439963953e+03 -7.309911837803e+03 2.509009818087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795318. IVT= 218294 IEndB= 218294 NGot= 939524096 MDV= 398215947 LenX= 398215947 LenY= 398149970 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.333917 -24.331772 -24.330152 -24.327575 -24.325028 -24.323864 -18.843858 -18.798244 -18.775515 -10.188021 -10.184773 -10.034681 -10.020611 -10.012449 -10.006031 -9.999251 -9.992226 -9.956893 -9.953327 -9.945776 -9.944508 -9.944159 -9.943923 -9.940676 -1.218989 -1.212995 -1.144102 -1.138203 -1.135318 -1.133042 -1.022642 -0.987160 -0.965729 -0.829400 -0.823351 -0.782157 -0.739522 -0.720232 -0.708530 -0.680442 -0.656071 -0.644043 -0.602188 -0.592532 -0.590305 -0.565681 -0.548522 -0.546383 -0.544295 -0.536335 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0.90528 0.98629 1.15955 1.28811 0.19008 0.34999 0.46068 1.13255 0.85912 0.97638 0.87986 1.25596 1.14530 0.95817 0.35292 0.29318 0.35111 1.13257 0.85910 0.97981 0.87082 1.26531 1.13743 0.94652 0.38605 0.27884 0.34722 1.17432 0.81375 0.75010 0.49070 0.89172 0.93114 0.79461 -0.18115 -0.19173 0.22212 1.17436 0.81375 0.75427 0.48820 0.92767 0.90363 0.77413 -0.10322 -0.20860 0.20916 1.17450 0.81385 0.77896 0.32084 0.76960 0.95524 0.79160 -0.03797 -0.06843 0.19484 1.17457 0.81367 0.78829 0.39347 0.92196 0.86591 0.69911 0.10809 0.13603 0.18370 1.17455 0.81379 0.78815 0.34941 0.90967 0.88130 0.70480 0.13808 0.03821 0.18579 1.17436 0.81410 0.74775 0.66104 0.77241 0.82828 1.00473 0.02479 0.05186 0.21842 1.17435 0.81396 0.75079 0.59392 0.90741 0.94504 0.77297 0.16566 0.16517 0.22673 1.17440 0.81398 0.75708 0.56141 0.93349 0.94173 0.73030 0.08496 0.14755 0.21070 1.17421 0.81416 0.75219 0.37676 0.91092 0.85642 0.88398 -0.06192 -0.06261 0.18897 1.17439 0.81398 0.75672 0.56137 0.92285 0.95370 0.73190 0.08734 0.14885 0.20999 1.17450 0.81385 0.76625 0.56258 0.91310 0.93600 0.71268 -0.02573 0.18591 0.17453 1.17442 0.81412 0.75757 0.53819 0.91796 0.94075 0.74230 0.00648 0.10711 0.22853 1.17444 0.81412 0.75955 0.53837 0.94845 0.91306 0.73312 0.15112 -0.04527 0.22938 1.17486 0.81380 0.81423 0.32935 0.83526 0.75239 0.70290 0.10601 0.08833 0.08189 1.17486 0.81370 0.81038 0.37627 0.69729 0.86295 0.72832 0.09174 0.10051 0.07667 0.49979 0.20972 0.50550 0.22683 0.50412 0.21076 0.50976 0.20241 0.50191 0.20469 0.50869 0.19952 0.51421 0.24077 0.51412 0.24111 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 F F F F F F O O O C C C C C C C C C C C C C C C H H H H H H H H -0.144823 -0.153818 -0.145476 -0.128437 -0.153744 -0.153885 -0.274515 -0.204550 -0.203672 0.304407 0.266657 0.306975 -0.084807 0.016249 -0.297741 -0.515988 -0.355597 0.166919 -0.361092 -0.213677 -0.227427 -0.216345 0.300981 0.267301 0.290487 0.267678 0.285118 0.287837 0.293407 0.291790 0.245020 0.244768 0.00000 1.78578864e+00 -7.23669991e-01 3.40939240e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5390 -1.8394 0.8666 4.9736 -139.0662 -144.5504 -137.2764 -18.6226 -3.3841 1.0603 1.2315 -4.2528 3.0213 -18.6226 -3.3841 1.0603 280.7195 -79.3386 45.7194 -11.9793 -110.2800 17.2284 -8.3775 -9.5087 18.3727 7.9755 -12100.6424 -1873.7938 -403.5231 -375.3771 -190.8822 -201.8999 -26.8913 -97.7880 -48.3284 -2528.7867 -2265.5062 -375.9944 -3.7931 -10.2872 27.3706 0 -1399.567394 2.607E-9 4.745E-6 0.9155601,-3.1618167,2.2462566,-13.8454365,-2.5160075,0.7882994 C01 [X(C15H8F6O3)] 1.7857886 -0.72367 0.3409392 @ 0.000002758 -0.000002090 -0.000003184 -0.000001288 -0.000014159 0.000003499 -0.000003105 -0.000004593 0.000004180 -0.000008208 0.000001782 -0.000005802 0.000007353 0.000001695 -0.000002241 -0.000005606 0.000009866 -0.000014871 -0.000002120 -0.000005488 0.000008628 0.000004364 0.000002959 -0.000005954 -0.000002205 -0.000002699 0.000007263 -0.000001148 -0.000002025 0.000000497 0.000002574 0.000002067 0.000003426 0.000001542 0.000001626 0.000001957 0.000000707 -0.000002061 0.000001221 0.000000522 0.000000949 0.000003214 0.000004582 0.000014039 -0.000005907 0.000000272 0.000000567 0.000000944 0.000001669 0.000000667 -0.000002747 -0.000007791 0.000001232 0.000004772 -0.000000354 -0.000001547 0.000000136 0.000005212 0.000002619 -0.000005294 0.000000135 0.000002068 -0.000002617 -0.000001522 -0.000000658 0.000000011 0.000003809 0.000014352 -0.000001332 0.000008136 -0.000009844 0.000009107 -0.000001058 -0.000007251 -0.000001390 -0.000006230 -0.000001858 0.000001074 -0.000000648 -0.000000905 0.000003677 -0.000000340 -0.000000488 -0.000003448 -0.000001793 -0.000002807 0.000001279 -0.000000367 0.000001153 0.000003614 0.000000257 0.000000226 -0.000004212 -0.000000107 0.000000604 0.000000500 342.1491191999998 AuxInfo=1/0/N:22,21,19,17,20,15,16,11,10,14,12,18,13,23,24,1,2,3,4,5,6,9,8,7/E:(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1,23.1/rA:32FFFFFFOO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;s10;s7;s8s10s12;s9s11;s7;s12s14;s10;;s11;s15s18;s17;s19s21;s1s2s3s18;s4s5s6s18;s15;s15;s16;s17;s20;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000281299 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H8F6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.1491191999998 0 1 AuxInfo=1/0/N:22,21,19,17,20,15,16,11,10,14,12,18,13,23,24,1,2,3,4,5,6,9,8,7/E:(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1,23.1/rA:32FFFFFFOO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;s10;s7;s8s10s12;s9s11;s7;s12s14;s10;;s11;s15s18;s17;s19s21;s1s2s3s18;s4s5s6s18;s15;s15;s16;s17;s20;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26991.inp" -scrdir="/scratch/" chk=000281299-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 000281299 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 19 19 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000020 0.119952 0.030362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.594085e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2007.8946587070 256 608 256 88 88 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 32 32 32 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 0 342.1491191999998 AuxInfo=1/0/N:22,21,19,17,20,15,16,11,10,14,12,18,13,23,24,1,2,3,4,5,6,9,8,7/E:(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1,23.1/rA:32FFFFFFOO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;s10;s7;s8s10s12;s9s11;s7;s12s14;s10;;s11;s15s18;s17;s19s21;s1s2s3s18;s4s5s6s18;s15;s15;s16;s17;s20;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267539 0.000000 2.268694 2.264061 0.000000 2.841752 4.186288 2.828976 0.000000 3.506882 4.599704 4.311955 2.268002 0.000000 4.342632 4.755557 3.876232 2.268919 2.263898 0.000000 5.668545 4.681990 5.779168 5.776938 4.483022 4.409496 0.000000 7.445902 6.947802 7.275013 6.391630 4.990773 4.321019 2.905473 0.000000 9.950664 8.857319 10.391804 10.357613 8.639378 8.922303 4.739927 5.501123 0.000000 9.180535 8.493894 9.271172 8.551582 6.866742 6.634351 3.845716 2.418667 3.700511 0.000000 9.785830 8.950199 10.017723 9.512683 7.758142 7.739015 4.299356 3.702081 2.424204 1.424566 0.000000 6.965050 6.058962 7.129849 6.885063 5.354260 5.300725 1.387428 2.424247 3.647544 2.553704 2.913240 0.000000 7.766065 7.084513 7.784958 7.136100 5.565912 5.240662 2.534802 1.273096 4.229108 1.489562 2.539732 1.507530 0.000000 9.150510 8.144588 9.492433 9.307347 7.600594 7.758072 3.731681 4.226096 1.275371 2.536642 1.500126 2.498477 2.953839 0.000000 4.833578 4.224533 4.784250 4.420398 3.275841 2.923256 1.486260 2.741864 6.113299 4.501525 5.298053 2.528449 3.024739 5.015995 0.000000 7.735607 6.676461 8.057365 8.022321 6.436221 6.597541 2.351682 3.664759 2.388903 2.899358 2.539174 1.377575 2.514586 1.468542 3.740054 0.000000 10.098418 9.563210 10.098133 9.117214 7.466221 7.074113 5.031858 2.853974 4.882214 1.417663 2.459790 3.852408 2.503618 3.835226 5.409579 4.316863 0.000000 2.427289 2.419168 2.434032 2.436301 2.431417 2.426492 3.658790 5.133219 8.299897 7.032599 7.784684 4.943143 5.565381 7.335009 2.556462 5.944685 7.885382 0.000000 11.167879 10.353841 11.424899 10.843395 9.033702 9.031338 5.711350 4.872278 2.874097 2.454948 1.412636 4.325653 3.828143 2.521608 6.688534 3.834166 2.833156 9.180022 0.000000 3.503123 2.732167 3.456704 3.695200 3.089029 2.938865 2.356639 4.234622 7.025963 5.929243 6.587608 3.695006 4.471909 6.069946 1.503753 4.659735 6.900487 1.357869 7.996446 0.000000 11.439088 10.884022 11.492637 10.496299 8.781952 8.467487 6.277310 4.263116 5.114542 2.448875 2.832221 5.002412 3.801965 4.332345 6.774341 5.180131 1.409965 9.262560 2.452388 8.252740 0.000000 11.925937 11.240044 12.098135 11.287403 9.489808 9.352209 6.561540 5.096182 4.285268 2.828800 2.447189 5.192018 4.318156 3.819476 7.323193 4.986235 2.449149 9.840984 1.412120 8.733431 1.417228 0.000000 1.413731 1.412550 1.414908 2.781408 3.503833 3.655769 4.793026 6.586689 9.287215 8.399165 9.044285 6.150624 6.939940 8.435162 3.927262 6.991576 9.323094 1.509048 10.450809 2.493406 10.689580 11.199142 0.000000 3.006286 3.805825 3.102093 1.400196 1.423098 1.422145 4.415796 5.078417 8.977774 7.181489 8.118098 5.489769 5.758452 7.913118 3.046609 6.642659 7.809754 1.511295 9.456508 2.505891 9.191057 9.934584 2.583660 0.000000 5.452672 4.759100 4.966410 4.624416 3.817905 2.751630 2.136576 2.391722 6.518468 4.466386 5.432889 2.900768 2.998545 5.355782 1.104853 4.204266 5.194933 3.038423 6.780113 2.165389 6.589132 7.273932 4.394715 3.339838 0.000000 4.960852 4.830089 5.222868 4.239563 2.636097 2.732125 2.142635 2.593833 6.295938 4.386579 5.277882 2.803501 2.994675 5.164000 1.103584 4.031219 5.159599 2.844638 6.610871 2.188765 6.514240 7.139810 4.308506 2.849238 1.778224 0.000000 7.447345 6.241006 7.867717 8.121221 6.634976 6.939599 2.563484 4.563873 2.625736 3.993238 3.520617 2.146495 3.511556 2.195689 4.030997 1.094294 5.410844 5.897902 4.708359 4.618495 6.243327 5.951519 6.748007 6.791760 4.634013 4.443684 0.000000 9.849405 9.443728 9.734240 8.586756 7.053398 6.471361 5.151585 2.508013 5.832544 2.166364 3.442630 4.177252 2.682904 4.701308 5.226539 4.925332 1.094563 7.587176 3.927497 6.727798 2.189572 3.450535 9.063581 7.346372 4.868679 4.907450 6.006519 0.000000 3.738762 2.312804 3.655207 4.547634 4.079563 3.983141 2.404704 4.819338 6.775177 6.220638 6.683237 3.784836 4.830546 5.954128 2.202796 4.493292 7.325402 2.114721 8.091205 1.096832 8.625252 8.960997 2.675356 3.495382 2.820602 3.056194 4.227214 7.281671 0.000000 11.716000 10.818508 12.054676 11.608479 9.775094 9.885130 6.280815 5.823668 2.529228 3.435978 2.158072 4.928226 4.695566 2.699448 7.396699 4.154943 3.927473 9.832647 1.094589 8.611725 3.455055 2.194492 11.028162 10.213945 7.571185 7.370972 4.842684 5.021625 8.596903 0.000000 12.198025 11.732525 12.195300 11.052696 9.382586 8.979449 7.198844 4.922754 6.187734 3.441079 3.927025 5.978151 4.676668 5.427145 7.558125 6.247007 2.174373 9.994867 3.443257 9.056053 1.094811 2.181365 11.453751 9.799198 7.289471 7.239885 7.318896 2.526857 9.499216 4.362522 0.000000 12.998540 12.313673 13.192779 12.357356 10.533547 10.419667 7.635429 6.168573 4.948505 3.923876 3.438748 6.258745 5.413197 4.696314 8.416862 5.961814 3.439880 10.931037 2.176339 9.822993 2.180583 1.095079 12.286811 11.010372 8.364487 8.219292 6.875668 4.357052 10.035518 2.533458 2.510354 0.000000 C15H8F6O3 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 0 342.1491191999998 AuxInfo=1/0/N:22,21,19,17,20,15,16,11,10,14,12,18,13,23,24,1,2,3,4,5,6,9,8,7/E:(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1,23.1/rA:32FFFFFFOO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;s10;s7;s8s10s12;s9s11;s7;s12s14;s10;;s11;s15s18;s17;s19s21;s1s2s3s18;s4s5s6s18;s15;s15;s16;s17;s20;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5452137 0.0889755 0.0799963 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= 12880 NPrTT= 68424 LenC2= 9920 LenP2D= 31579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.29D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 239 240 240 240 240 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1399.13797203874 -1399.12608082846 0.011891210275 -1398.67917354433 0.446907284135 -1397.92643819944 0.752735344886 -1397.92669456568 -0.000256366233 -1397.18827770554 0.738416860134 -1397.73210749196 -0.543829786418 -1385.76765074779 11.964456744169 -1398.24696283894 -12.479312091154 -1399.42964718639 -1.182684347441 -1399.43527747222 -0.005630285837 -1399.55865620286 -0.123378730636 -1399.56145361866 -0.002797415801 -1399.56643111458 -0.004977495919 -1399.56729787361 -0.000866759035 -1399.56735515130 -0.000057277685 -1399.56736588522 -0.000010733924 -1399.56736716521 -0.000001279987 -1399.56736775544 -0.000000590228 -1399.56736776814 -0.000000012706 -1399.56736776901 -0.000000000868 -1399.56736776942 -0.000000000413 -1399.56736776943 -0.000000000006 -1399.56736777 23 1.393440197494e+03 -7.309912342944e+03 2.509010118974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795734. IVT= 218710 IEndB= 218710 NGot= 939524096 MDV= 398215531 LenX= 398215531 LenY= 398149554 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= 32896 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549586913. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.49D-14 1.01D-09 XBig12= 8.41D+02 1.66D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.49D-14 1.01D-09 XBig12= 4.25D+02 3.34D+00. 96 vectors produced by pass 2 Test12= 1.49D-14 1.01D-09 XBig12= 1.51D+00 1.09D-01. 96 vectors produced by pass 3 Test12= 1.49D-14 1.01D-09 XBig12= 1.31D-03 4.08D-03. 91 vectors produced by pass 4 Test12= 1.49D-14 1.01D-09 XBig12= 4.31D-07 5.84D-05. 24 vectors produced by pass 5 Test12= 1.49D-14 1.01D-09 XBig12= 4.60D-11 6.19D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.01D-09 XBig12= 7.73D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 502 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.536 -7.910 187.552 -12.613 13.882 89.956 548.593 -122.379 490.073 -56.543 71.871 165.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2696.400S 2018-03-23T20:36:35.000+01:00 -24.33392 -24.33177 -24.33015 -24.32757 -24.32503 -24.32386 -18.84386 -18.79823 -18.77551 -10.18802 -10.18477 -10.03467 -10.02061 -10.01245 -10.00603 -9.99924 -9.99222 -9.95689 -9.95332 -9.94577 -9.94450 -9.94415 -9.94392 -9.94067 -1.21899 -1.21299 -1.14410 -1.13820 -1.13532 -1.13304 -1.02264 -0.98716 -0.96573 -0.82940 -0.82335 -0.78216 -0.73952 -0.72023 -0.70853 -0.68044 -0.65607 -0.64404 -0.60218 -0.59253 -0.59030 -0.56568 -0.54852 -0.54638 -0.54429 -0.53633 -0.53123 -0.51753 -0.50904 -0.48410 -0.47097 -0.46090 -0.44856 -0.44041 -0.42846 -0.41996 -0.41669 -0.41499 -0.41398 -0.41136 -0.40939 -0.40706 -0.39495 -0.39199 -0.39135 -0.38616 -0.37961 -0.37905 -0.37702 -0.37642 -0.37023 -0.36446 -0.36375 -0.36001 -0.35162 -0.34164 -0.33605 -0.33161 -0.30779 -0.26858 -0.26233 -0.24930 -0.24278 -0.22734 -0.16694 -0.12842 -0.09540 -0.07266 -0.02748 -0.01786 -0.00322 0.01338 0.01412 0.01587 0.02461 0.02875 0.07219 0.08291 0.08748 0.09694 0.10506 0.10697 0.11051 0.12245 0.12716 0.14086 0.14100 0.15169 0.15212 0.16541 0.17381 0.17932 0.19121 0.19904 0.20654 0.21597 0.22226 0.22724 0.23727 0.23782 0.24728 0.24903 0.25945 0.27108 0.27525 0.28027 0.28482 0.29373 0.30036 0.30529 0.30999 0.31464 0.31525 0.31967 0.32955 0.33515 0.33785 0.34141 0.34412 0.35608 0.36393 0.36772 0.36885 0.38030 0.39931 0.40106 0.40458 0.41329 0.41665 0.42732 0.43801 0.44144 0.46188 0.46949 0.47253 0.47830 0.48492 0.50519 0.51773 0.54242 0.54791 0.55072 0.58801 0.59435 0.60473 0.62417 0.66728 0.68390 0.69604 0.70259 0.71139 0.72350 0.72725 0.73309 0.74251 0.75609 0.76613 0.77012 0.79585 0.80565 0.81302 0.82306 0.83517 0.84118 0.85139 0.87602 0.88109 0.89800 0.91678 0.91984 0.93204 0.93493 0.95594 0.96556 0.97468 0.98001 0.99241 1.00600 1.01065 1.04267 1.05750 1.07054 1.07779 1.08331 1.09842 1.11233 1.11364 1.12296 1.13942 1.15182 1.16331 1.18774 1.20072 1.21566 1.26140 1.29205 1.34621 1.37209 1.44678 1.63063 1.67938 1.74257 1.77128 1.78865 1.83659 1.88179 2.15087 2.19102 22.18012 22.21641 22.36612 22.42376 22.43202 22.49839 22.53776 22.54630 22.55017 22.58981 22.65567 22.66206 22.67365 22.69781 22.75335 41.49742 41.51043 41.55048 52.86932 52.88864 52.91129 52.92899 53.02210 53.05070 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 F F F F F F O O O C C C C C C C C C C C C C C C H H H H H H H H -0.144840 -0.153834 -0.145537 -0.128456 -0.153759 -0.153907 -0.274517 -0.204603 -0.203675 0.304459 0.266748 0.306867 -0.084652 0.016216 -0.297704 -0.515974 -0.355703 0.166849 -0.361126 -0.213680 -0.227431 -0.216339 0.301136 0.267371 0.290466 0.267657 0.285105 0.287868 0.293417 0.291803 0.245011 0.244763 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F F F F F O O O C C C C C C C C C C C C C C C -0.144840 -0.153834 -0.145537 -0.128456 -0.153759 -0.153907 -0.274517 -0.204603 -0.203675 0.304459 0.266748 0.306867 -0.084652 0.016216 0.260420 -0.230869 -0.067834 0.166849 -0.069323 0.079738 0.017580 0.028423 0.301136 0.267371 0.00000 -1.79288309e+00 -6.92281929e-01 -3.67707152e-01 2.84536132e+02 -7.90980619e+00 1.87552071e+02 -1.26130119e+01 1.38816594e+01 8.99560962e+01 -5.8329 -3.0673 -0.0010 -0.0008 -0.0006 6.1034 10.3963 14.4788 23.5621 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 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 9.9286 13.9229 23.5167 39.5703 56.4996 64.7102 86.9493 119.9949 123.3008 130.7635 145.3346 161.6173 196.7501 203.0574 253.0154 263.6028 280.4279 301.0171 311.2164 322.4573 361.0309 382.3606 399.9969 421.1353 429.5560 444.4606 454.7326 462.4219 470.0502 481.7649 485.4497 513.1588 592.8847 615.8563 644.4105 660.9739 666.7560 672.1339 698.6932 716.3701 725.2896 791.9171 793.5708 821.8500 825.0747 860.7470 895.6735 909.7919 928.8391 970.2477 975.3168 991.1254 997.0186 1002.9797 1015.3906 1025.1754 1033.6579 1072.1742 1081.2553 1095.8767 1119.7702 1162.5473 1172.7695 1184.0152 1201.5854 1224.7890 1241.5664 1264.2384 1310.5733 1325.4732 1338.9047 1360.6595 1400.7498 1426.9899 1440.8271 1471.0527 1527.5177 1544.4010 1576.3539 1606.9968 1612.6681 1680.1901 3016.9835 3080.7933 3140.9878 3150.1282 3154.1702 3164.1312 3172.5165 3174.6704 11.1427 9.2922 13.4073 9.6006 9.8052 11.7882 5.5543 9.1844 4.9361 11.8733 4.3716 8.9457 8.3033 5.7018 5.6408 7.4763 13.0854 7.3231 16.7926 5.1863 9.5141 4.4270 9.7209 12.7595 4.2699 7.4081 9.6345 9.4615 13.6462 13.6806 4.0608 9.6417 9.7020 9.1920 8.8689 7.4981 3.6377 6.0704 7.4720 4.1494 5.4058 1.6275 4.1139 2.9287 1.4647 8.3472 1.5009 8.1398 1.6158 6.5746 7.1732 7.3000 1.3971 2.1902 1.3656 7.1135 2.2060 3.2568 10.6545 4.6231 1.8472 3.7374 1.1415 1.3473 2.3021 1.8662 2.2269 1.7884 3.9233 1.8692 2.5533 1.9552 9.4474 1.0834 2.5032 2.7754 10.2506 9.6272 7.5093 6.7168 7.9814 8.6803 1.0578 1.1037 1.0865 1.0907 1.0901 1.0948 1.0924 1.1004 0.0006 0.0011 0.0044 0.0089 0.0184 0.0291 0.0247 0.0779 0.0442 0.1196 0.0544 0.1377 0.1894 0.1385 0.2128 0.3061 0.6063 0.3910 0.9583 0.3177 0.7306 0.3813 0.9164 1.3333 0.4642 0.8622 1.1738 1.1920 1.7764 1.8708 0.5638 1.4959 2.0093 2.0541 2.1699 1.9301 0.9528 1.6158 2.1491 1.2546 1.6754 0.6014 1.5264 1.1655 0.5875 3.6437 0.7094 3.9696 0.8214 3.6466 4.0203 4.2250 0.8182 1.2981 0.8295 4.4048 1.3887 2.2058 7.3390 3.2712 1.3647 2.9760 0.9250 1.1128 1.9583 1.6494 2.0225 1.6842 3.9703 1.9348 2.6968 2.1327 10.9216 1.2999 3.0618 3.5385 14.0920 13.5291 10.9940 10.2198 12.2298 14.4378 5.6726 6.1718 6.3154 6.3771 6.3899 6.4582 6.4780 6.5343 0.2681 0.2901 0.1300 0.7863 6.7777 3.1518 2.7131 0.6950 0.6837 3.2545 2.8780 4.4384 1.5271 1.8918 0.6786 0.5696 1.0788 0.4645 0.2152 0.4466 10.5628 3.3242 26.6263 1.2225 3.4617 2.1367 8.4057 10.9075 13.9901 1.0189 3.1301 1.4438 27.2009 3.8977 13.1041 0.9486 3.3267 5.9142 2.5340 16.0493 23.4939 59.4576 8.5346 6.3568 12.3983 53.8814 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