Gaussian 09 GINC-KIMIK2021 CBGUSER 000088830 EM64L-G09RevD.01 15-Jun-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 310.1503191999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,11,12,13,15,8,10,9,14,17,16,4,5,6,1,2,3,7/E:(2,3)(4,5)(6,7)(11,12)(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30FFFFFFO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s8s10;s8s9;s9s10;s7s8;s14;s1s2s3s9;s4s5s6s10;s15;s15;s18;s19;s20s21;s11;s12;s13;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11559.inp" -scrdir="/scratch/" chk=000088830.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 000088830 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 19 19 19 19 19 19 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 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 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 (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 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 12 13 14 15 15 18 18 19 19 20 20 21 21 22 16 16 16 17 17 17 14 11 12 14 12 13 16 11 13 17 23 24 25 15 18 19 20 26 21 27 22 28 22 29 30 1.3658 1.3658 1.3649 1.366 1.3658 1.3649 1.2402 1.3752 1.3753 1.4943 1.3949 1.3949 1.4916 1.3949 1.395 1.4915 1.0861 1.0861 1.0874 1.4541 1.395 1.3949 1.3948 1.0858 1.3949 1.0868 1.3948 1.0862 1.395 1.0861 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 12 13 11 11 13 8 8 10 8 8 9 9 9 10 7 7 8 14 14 18 1 1 1 2 2 3 4 4 4 5 5 6 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 14 14 13 16 16 13 17 17 10 23 23 9 24 24 10 25 25 8 15 15 18 19 19 2 3 9 3 9 9 5 6 10 6 10 10 20 26 26 21 27 27 22 28 28 22 29 29 21 30 30 122.8843 118.5516 118.5641 120.0049 119.9958 119.9993 120.0014 120.0063 119.9923 118.5612 120.5978 120.841 118.5586 120.5937 120.8477 119.9896 120.0066 120.0038 117.3052 120.2787 122.4161 119.9991 120.009 119.9918 105.1168 105.5527 113.6257 105.5563 113.5908 112.6237 105.1159 105.5565 113.6158 105.5668 113.5895 112.6231 120.0046 122.4469 117.5485 120.0003 121.4635 118.5362 120.002 120.0318 119.9662 120.0032 120.0187 119.978 119.998 120.0014 120.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 11 11 14 14 11 11 12 12 13 13 16 16 12 12 16 16 12 12 12 13 13 13 13 13 17 17 11 11 17 17 11 11 11 13 13 13 7 7 8 8 14 14 19 19 14 14 18 18 15 15 26 26 15 15 27 27 18 18 28 28 19 19 29 29 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 23 10 23 9 24 9 24 7 15 7 15 8 24 8 24 10 25 10 25 1 2 3 1 2 3 8 23 8 23 9 25 9 25 4 5 6 4 5 6 18 19 18 19 20 26 20 26 21 27 21 27 22 28 22 28 22 29 22 29 21 30 21 30 20 30 20 30 0.0137 -179.9587 179.9411 -0.0312 -0.0196 179.9539 -179.9471 0.0264 -89.9812 90.0051 89.9495 -90.0642 0.0148 -179.9587 179.9619 -0.0116 -0.0048 179.9874 -179.9519 0.0403 -0.0062 120.1015 -119.9628 179.9409 -59.9515 59.9843 -0.0029 179.9695 179.996 -0.0317 -0.0013 -179.9934 179.9999 0.0077 -0.0026 120.0953 -119.9566 179.9962 -59.9059 60.0423 -179.9722 0.0005 0.0419 -179.9854 179.9869 -0.0111 0.0142 -179.9838 -179.9822 0.0185 -0.0095 179.9912 -0.0095 179.9973 179.9886 -0.0046 0.0 179.9973 179.9993 -0.0034 0.0 -179.998 179.9932 -0.0047 0.0047 -179.9973 -179.9926 0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 11026 NPrTT= 58456 LenC2= 9286 LenP2D= 30047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.26D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00841 0.00877 0.00878 0.01118 0.01373 0.01635 0.01683 0.01913 0.01929 0.02153 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02161 0.02187 0.02276 0.02299 0.02370 0.10546 0.10569 0.10770 0.10788 0.14859 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16026 0.21799 0.22007 0.22337 0.23489 0.23492 0.23682 0.24642 0.24948 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25044 0.25343 0.28602 0.33056 0.33278 0.35054 0.35179 0.35210 0.35262 0.35268 0.35270 0.35291 0.35308 0.37057 0.38341 0.41800 0.42307 0.42714 0.42897 0.43938 0.46469 0.46476 0.46485 0.46567 0.46903 0.48090 0.49416 0.49602 0.51767 0.51783 0.51881 0.51954 0.52251 0.86312 RFO step: Lambda=-6.53480849D-06. 1 2 3 0.00122116 0.00000140 0.00000000 0.00000091 0.00000023 0.00000023 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 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 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 2.66701 2.68393 2.68034 2.66707 2.68002 2.68421 2.39387 2.67168 2.67167 2.87773 2.66780 2.66672 2.84674 2.66781 2.66672 2.84674 2.06788 2.06787 2.06907 2.82118 2.68823 2.69021 2.66607 2.07027 2.65909 2.06971 2.67400 2.06946 2.67929 2.06970 2.07072 2.08885 2.09630 2.09628 2.11120 2.10523 2.06675 2.11119 2.10522 2.06677 2.09139 2.10009 2.09169 2.09138 2.10008 2.09170 2.07235 2.10541 2.10543 2.07336 2.13770 2.07213 2.12681 2.06981 2.08657 1.86115 1.86322 1.96906 1.84488 1.95636 1.96089 1.86350 1.86084 1.96905 1.84489 1.96079 1.95649 2.09616 2.09478 2.09225 2.09764 2.06590 2.11964 2.09444 2.09386 2.09488 2.09440 2.09464 2.09415 2.09717 2.09270 2.09332 0.00334 -3.13205 3.08131 -0.05408 -0.00332 3.13228 -3.08130 0.05430 -1.54055 1.60071 1.53715 -1.60478 0.00110 -3.13453 -3.13597 0.01159 0.00111 -3.14007 3.13827 -0.00291 0.00153 2.10284 -2.10579 -3.13565 -1.03434 1.04022 -0.00113 3.13429 3.13566 -0.01210 -0.00109 3.14009 -3.13798 0.00320 -0.00057 2.10704 -2.10156 3.13634 -1.03924 1.03534 -3.14153 0.00004 0.00041 -3.14120 3.14155 0.00000 -0.00002 -3.14157 -3.14156 0.00002 0.00001 3.14159 0.00002 -3.14157 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00002 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14158 3.14159 -0.00001 -0.00058 0.00028 -0.00001 -0.00059 0.00005 0.00023 -0.00097 -0.00038 -0.00038 -0.00020 -0.00001 0.00011 -0.00025 -0.00001 0.00011 -0.00025 -0.00016 -0.00016 -0.00019 -0.00020 -0.00029 0.00004 -0.00002 -0.00010 -0.00017 -0.00008 -0.00029 -0.00007 -0.00007 -0.00010 -0.00008 0.00017 -0.00008 -0.00008 -0.00019 0.00008 0.00012 -0.00019 0.00008 0.00011 0.00006 -0.00002 -0.00003 0.00006 -0.00002 -0.00003 0.00010 -0.00005 -0.00005 -0.00034 0.00005 0.00029 -0.00005 0.00003 0.00002 -0.00028 -0.00024 0.00053 -0.00024 0.00006 0.00010 -0.00028 -0.00024 0.00053 -0.00024 0.00014 0.00001 0.00000 0.00006 -0.00006 -0.00003 -0.00004 0.00007 -0.00001 0.00008 -0.00007 -0.00003 0.00011 -0.00008 0.00006 -0.00005 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00009 -0.00011 0.00003 0.00009 -0.00012 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00011 -0.00010 -0.00001 0.00011 -0.00009 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00008 0.00006 0.00002 0.00006 0.00007 -0.00003 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00013 -0.00004 0.00000 -0.00013 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00005 -0.00003 -0.00001 0.00005 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00004 0.00004 -0.00002 0.00002 0.00000 0.00003 -0.00004 0.00001 0.00003 0.00002 -0.00004 0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00004 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00000 -0.00007 0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00006 -0.00001 0.00005 0.00001 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00005 -0.00002 -0.00006 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00005 0.00001 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00097 0.00091 0.00028 -0.00099 0.00041 0.00078 -0.00116 -0.00074 -0.00073 -0.00057 -0.00007 0.00033 -0.00110 -0.00006 0.00033 -0.00110 -0.00042 -0.00042 -0.00058 -0.00040 -0.00057 0.00024 -0.00006 -0.00029 -0.00040 -0.00023 -0.00065 -0.00019 -0.00011 -0.00028 -0.00024 0.00036 -0.00013 -0.00013 -0.00056 0.00019 0.00037 -0.00055 0.00019 0.00037 0.00017 -0.00001 -0.00016 0.00018 -0.00002 -0.00016 0.00040 -0.00020 -0.00020 -0.00143 0.00035 0.00108 -0.00007 -0.00002 0.00008 -0.00067 -0.00029 0.00220 -0.00140 -0.00023 0.00014 -0.00046 -0.00049 0.00222 -0.00141 0.00025 -0.00036 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-0.00012 -0.00051 0.00015 0.00036 -0.00051 0.00016 0.00035 0.00018 -0.00001 -0.00017 0.00018 -0.00001 -0.00017 0.00033 -0.00016 -0.00017 -0.00145 0.00037 0.00108 -0.00004 -0.00006 0.00010 -0.00065 -0.00027 0.00216 -0.00138 -0.00025 0.00013 -0.00044 -0.00047 0.00218 -0.00138 0.00024 -0.00038 -0.00004 0.00019 -0.00014 -0.00010 -0.00063 0.00073 -0.00007 0.00053 -0.00045 -0.00016 0.00074 -0.00057 0.00029 -0.00031 0.00002 -0.00143 -0.00155 0.00040 0.00029 0.00135 0.00127 -0.00049 -0.00056 -0.00286 -0.00152 -0.00100 0.00035 -0.00059 -0.00052 -0.00082 -0.00075 -0.00008 -0.00098 0.00015 -0.00075 0.00052 0.00105 -0.00079 0.00030 0.00083 -0.00102 0.00077 0.00088 0.00105 0.00116 -0.00001 0.00089 -0.00028 0.00061 -0.00020 0.00099 -0.00087 0.00007 0.00126 -0.00060 0.00084 0.00079 -0.00056 -0.00060 0.00001 0.00002 0.00005 0.00007 0.00000 0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00005 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 2.66606 2.68491 2.68068 2.66609 2.68050 2.68507 2.39267 2.67093 2.67093 2.87714 2.66770 2.66704 2.84552 2.66770 2.66704 2.84551 2.06746 2.06746 2.06848 2.82077 2.68764 2.69046 2.66598 2.06997 2.65865 2.06947 2.67332 2.06927 2.67916 2.06941 2.07047 2.08918 2.09618 2.09616 2.11069 2.10538 2.06710 2.11068 2.10537 2.06712 2.09157 2.10009 2.09152 2.09156 2.10007 2.09153 2.07268 2.10525 2.10526 2.07191 2.13807 2.07320 2.12677 2.06975 2.08666 1.86050 1.86294 1.97123 1.84350 1.95611 1.96102 1.86306 1.86037 1.97122 1.84351 1.96103 1.95611 2.09611 2.09497 2.09210 2.09754 2.06527 2.12037 2.09437 2.09439 2.09443 2.09423 2.09537 2.09358 2.09746 2.09239 2.09334 0.00190 -3.13360 3.08171 -0.05379 -0.00198 3.13355 -3.08179 0.05374 -1.54341 1.59919 1.53615 -1.60443 0.00050 -3.13505 -3.13679 0.01084 0.00103 -3.14105 3.13842 -0.00366 0.00205 2.10390 -2.10659 -3.13535 -1.03350 1.03920 -0.00036 3.13518 3.13671 -0.01094 -0.00110 3.14097 -3.13827 0.00381 -0.00076 2.10803 -2.10243 3.13641 -1.03798 1.03474 -3.14069 0.00083 -0.00015 3.14138 3.14156 0.00002 0.00003 -3.14151 -3.14156 0.00004 -0.00004 3.14157 -0.00001 -3.14158 3.14153 -0.00004 0.00002 -3.14158 -3.14159 0.00001 -0.00001 -3.14158 3.14156 -0.00001 0.00001 3.14158 -3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000968 0.000166 0.003924 0.001221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.740088e-06 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 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 12 13 14 15 15 18 18 19 19 20 20 21 21 22 16 16 16 17 17 17 14 11 12 14 12 13 16 11 13 17 23 24 25 15 18 19 20 26 21 27 22 28 22 29 30 1.4113 1.4203 1.4184 1.4114 1.4182 1.4204 1.2668 1.4138 1.4138 1.5228 1.4117 1.4112 1.5064 1.4117 1.4112 1.5064 1.0943 1.0943 1.0949 1.4929 1.4225 1.4236 1.4108 1.0955 1.4071 1.0952 1.415 1.0951 1.4178 1.0952 1.0958 -DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 11 11 12 12 12 13 11 11 13 8 8 10 8 8 9 9 9 10 7 7 8 14 14 18 1 1 1 2 2 3 4 4 4 5 5 6 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 14 14 13 16 16 13 17 17 10 23 23 9 24 24 10 25 25 8 15 15 18 19 19 2 3 9 3 9 9 5 6 10 6 10 10 20 26 26 21 27 27 22 28 28 22 29 29 21 30 30 119.6822 120.109 120.108 120.963 120.6206 118.4159 120.9623 120.62 118.4171 119.8279 120.3264 119.8448 119.8274 120.3259 119.8459 118.7369 120.6309 120.6322 118.7945 122.4812 118.7243 121.8573 118.5912 119.5514 106.6361 106.7544 112.819 105.7039 112.0909 112.3506 106.7706 106.6183 112.8182 105.7044 112.3448 112.0986 120.1008 120.0222 119.877 120.1861 118.3674 121.4465 120.0028 119.9693 120.0279 120.0001 120.0138 119.9861 120.1587 119.9027 119.9386 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 12 12 14 14 11 11 14 14 11 11 12 12 13 13 16 16 12 12 16 16 12 12 12 13 13 13 13 13 17 17 11 11 17 17 11 11 11 13 13 13 7 7 8 8 14 14 19 19 14 14 18 18 15 15 26 26 15 15 27 27 18 18 28 28 19 19 29 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 23 10 23 9 24 9 24 7 15 7 15 8 24 8 24 10 25 10 25 1 2 3 1 2 3 8 23 8 23 9 25 9 25 4 5 6 4 5 6 18 19 18 19 20 26 20 26 21 27 21 27 22 28 22 28 22 29 22 29 21 30 21 30 20 30 20 0.1913 -179.4534 176.5461 -3.0986 -0.1904 179.4663 -176.5453 3.1114 -88.2669 91.7138 88.0723 -91.947 0.0629 -179.5954 -179.6776 0.664 0.0635 -179.9129 179.8096 -0.1667 0.0875 120.484 -120.653 -179.6596 -59.263 59.6 -0.0646 179.5818 179.66 -0.6935 -0.0626 179.9137 -179.7932 0.1831 -0.0324 120.7243 -120.4108 179.6991 -59.5442 59.3208 -179.9964 0.0022 0.0236 180.0223 179.9976 -0.0003 -0.001 -179.9989 -179.9983 0.0012 0.0004 179.9999 0.0012 -179.9987 179.9991 -0.0008 0.0002 -179.9996 -179.9993 0.0009 -0.0007 -180.0002 179.9992 -0.0004 0.0 179.9996 -180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.1503191999998 AuxInfo=1/0/N:22,20,21,18,19,11,12,13,15,8,10,9,14,17,16,4,5,6,1,2,3,7/E:(2,3)(4,5)(6,7)(11,12)(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30FFFFFFO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s8s10;s8s9;s9s10;s7s8;s14;s1s2s3s9;s4s5s6s10;s15;s15;s18;s19;s20s21;s11;s12;s13;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168868 0.000000 2.174430 2.174486 0.000000 7.198901 6.557578 6.536749 0.000000 6.556376 5.743103 5.298211 2.169013 0.000000 6.537654 5.300120 5.712800 2.174601 2.174620 0.000000 5.529292 6.639526 6.252069 5.529751 6.269221 6.626539 0.000000 4.111953 4.616817 4.599863 4.111903 4.616583 4.599938 2.339048 0.000000 2.392340 2.391867 2.377851 4.807861 4.309278 4.290576 4.427993 2.381480 0.000000 4.807904 4.309966 4.290211 2.392296 2.391805 2.377754 4.428013 2.381483 2.416000 0.000000 4.988113 4.988020 4.968348 2.736716 3.467944 3.454418 3.173917 1.375226 2.789714 1.394949 0.000000 2.736672 3.467882 3.454393 4.988123 4.987465 4.968693 3.173927 1.375320 1.394888 2.789753 2.415900 0.000000 3.679238 2.999283 2.981673 3.679212 2.998749 2.981915 4.937117 2.749947 1.394947 1.394956 2.416145 2.416128 0.000000 5.008330 5.861326 5.845101 5.008058 5.860542 5.845503 1.240165 1.494296 3.746787 3.746690 2.467496 2.467736 4.244243 0.000000 5.713258 6.464685 6.850016 5.711699 6.862046 6.446807 2.338999 2.583972 4.657069 4.656655 3.399632 3.400326 5.172132 1.454101 0.000000 1.365829 1.365834 1.364906 6.152823 5.334161 5.316123 5.575576 3.752101 1.491604 3.782069 4.281317 2.500190 2.500284 4.967314 5.787276 0.000000 6.152728 5.335068 5.315253 1.366012 1.365850 1.364869 5.575866 3.752098 3.781945 1.491535 2.500314 4.281289 2.500145 4.967196 5.786403 4.999500 0.000000 5.667839 6.041167 6.856956 5.666243 6.866639 6.021356 3.592440 2.953121 4.591792 4.591570 3.571373 3.571812 5.024777 2.467592 1.395037 5.650552 5.649741 0.000000 6.806219 7.754938 8.061230 6.804476 8.072881 7.738135 2.780409 3.849232 5.962327 5.961832 4.639880 4.640626 6.523443 2.467589 1.394891 7.030861 7.029876 2.416049 0.000000 6.729859 7.038913 8.072935 6.727734 8.080404 7.019011 4.753745 4.347759 5.860089 5.859773 4.890856 4.891387 6.288728 3.746580 2.416121 6.804761 6.803660 1.394794 2.789805 0.000000 7.712992 8.555031 9.117959 7.710866 9.127650 8.537475 4.174131 4.999855 6.986053 6.985545 5.717896 5.718639 7.540206 3.746576 2.415995 7.988006 7.986837 2.789672 1.394856 2.415970 0.000000 7.679457 8.239692 9.123166 7.677115 9.130979 8.220839 4.985736 5.200200 6.942690 6.942242 5.821555 5.822231 7.439848 4.243952 2.789851 7.889524 7.888274 2.415883 2.416083 1.394798 1.394952 0.000000 6.042168 6.047188 6.026631 2.385575 3.713818 3.704943 3.236677 2.142718 3.875685 2.163040 1.086055 3.394339 3.405920 2.669100 3.423998 5.367278 2.721435 3.693387 4.487971 4.896292 5.520394 5.691287 0.000000 2.385589 3.713880 3.704855 6.042211 6.046415 6.027304 3.236571 2.142805 2.163100 3.875776 3.394346 1.086109 3.405989 2.669403 3.425149 2.721337 5.367302 3.694121 4.489242 4.897218 5.521680 5.692469 4.280800 0.000000 4.046789 2.880516 2.865627 4.046730 2.879777 2.865948 6.001875 3.837323 2.155318 2.155296 3.401591 3.401577 1.087376 5.331619 6.233890 2.707267 2.707042 5.996386 7.595819 7.203107 8.580454 8.409430 4.306308 4.306392 0.000000 5.092128 5.155632 6.125952 5.091158 6.135489 5.134820 3.960170 2.613658 3.840964 3.841073 3.073124 3.073148 4.172410 2.726271 2.179529 4.897192 4.896815 1.085772 3.415816 2.127251 3.874730 3.382651 3.396534 3.396598 5.075892 0.000000 7.158789 8.296856 8.338999 7.157280 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0.08394 0.22673 0.03105 0.51246 0.18975 0.51243 0.18980 0.51215 0.19631 0.51892 0.22811 0.51356 0.20179 0.51907 0.23859 0.51901 0.23642 0.51918 0.23560 4.5994 0.0001 -2.4566 5.2144 -112.1463 -137.0426 -128.0956 0.0043 -6.8303 -0.0030 13.6152 -11.2811 -2.3341 0.0043 -6.8303 -0.0030 117.7245 0.0452 -30.5042 21.9369 -0.0107 -17.8246 5.8339 -0.0541 13.2380 -0.0529 -5229.8323 -2596.0317 -898.5696 -0.0342 -27.3965 -0.2236 0.5576 -80.8547 -0.1424 -1576.3861 -1077.7604 -566.4856 0.2382 8.1907 0.1117 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 0 310.1503191999998 AuxInfo=1/0/N:22,20,21,18,19,11,12,13,15,8,10,9,14,17,16,4,5,6,1,2,3,7/E:(2,3)(4,5)(6,7)(11,12)(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30FFFFFFO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s8s10;s8s9;s9s10;s7s8;s14;s1s2s3s9;s4s5s6s10;s15;s15;s18;s19;s20s21;s11;s12;s13;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270844 0.000000 2.271064 2.262624 0.000000 7.289207 6.580336 6.594429 0.000000 6.594039 5.711729 5.257898 2.271188 0.000000 6.580747 5.233363 5.713845 2.270726 2.262616 0.000000 5.646063 6.798663 6.386270 5.648370 6.388615 6.799877 0.000000 4.187813 4.707152 4.714246 4.187794 4.714479 4.706930 2.404601 0.000000 2.431097 2.428123 2.430261 4.859238 4.321190 4.313664 4.532588 2.444849 0.000000 4.859228 4.313178 4.321604 2.431106 2.430038 2.428353 4.533621 2.444860 2.428507 0.000000 5.051419 5.023810 5.032120 2.774155 3.531046 3.527539 3.274803 1.413791 2.816070 1.411743 0.000000 2.774178 3.527826 3.530779 5.051419 5.032071 5.023915 3.273378 1.413788 1.411741 2.816084 2.444825 0.000000 3.726797 2.993018 2.999564 3.726824 2.998925 2.993735 5.062082 2.841014 1.411166 1.411166 2.456478 2.456485 0.000000 5.111935 6.003691 5.980257 5.111907 5.980738 6.003259 1.266779 1.522829 3.840578 3.840596 2.545166 2.545150 4.362471 0.000000 5.811909 6.592321 6.995062 5.808650 6.993342 6.589417 2.421714 2.594797 4.744060 4.742709 3.464869 3.466732 5.282753 1.492903 0.000000 1.411323 1.420274 1.418375 6.207077 5.325603 5.315339 5.697185 3.830427 1.506430 3.800232 4.322383 2.535510 2.506780 5.079590 5.896452 0.000000 6.207066 5.314563 5.326315 1.411351 1.418205 1.420425 5.698943 3.830428 3.800240 1.506428 2.535502 4.322394 2.506793 5.079604 5.894112 5.012324 0.000000 5.770091 6.161729 7.014183 5.764362 7.010598 6.156728 3.705951 2.978314 4.686826 4.684400 3.639155 3.642291 5.143001 2.548379 1.422549 5.765359 5.761110 0.000000 6.931366 7.916952 8.234706 6.928121 8.233141 7.914036 2.860221 3.889667 6.077520 6.076280 4.734947 4.736550 6.661886 2.507893 1.423595 7.169587 7.167337 2.459244 0.000000 6.847806 7.177840 8.251353 6.840463 8.246656 7.171422 4.875885 4.389067 5.972656 5.969759 4.974046 4.977537 6.424020 3.835128 2.455025 6.938695 6.933332 1.410823 2.832290 0.000000 7.847578 8.726899 9.306906 7.842507 9.304052 8.722500 4.266750 5.048485 7.112240 7.110343 5.820129 5.822460 7.689734 3.805753 2.453787 8.138936 8.135385 2.832801 1.407127 2.455269 0.000000 7.811872 8.402136 9.315737 7.804995 9.311494 8.396197 5.100292 5.250248 7.068869 7.066268 5.920079 5.923198 7.589102 4.324336 2.831838 8.039434 8.034524 2.447286 2.446482 1.415019 1.417818 0.000000 6.118963 6.085628 6.092059 2.395510 3.774488 3.777780 3.351914 2.181411 3.910286 2.174403 1.094273 3.439586 3.443406 2.756237 3.506009 5.416541 2.745675 3.772008 4.601291 4.989969 5.639668 5.803537 0.000000 2.395574 3.778309 3.774034 6.118956 6.092077 6.085674 3.349505 2.181401 2.174412 3.910299 3.439583 1.094272 3.443418 2.756208 3.509203 2.745703 5.416552 3.777245 4.604165 4.995998 5.643853 5.809060 4.349313 0.000000 4.097817 2.859412 2.865949 4.097887 2.864903 2.860623 6.130746 3.935917 2.182813 2.182826 3.449495 3.449491 1.094904 5.457254 6.353956 2.713032 2.713079 6.125807 7.743319 7.351426 8.740649 8.571062 4.347678 4.347676 0.000000 5.163423 5.244338 6.247977 5.157552 6.244057 5.239040 4.039124 2.598436 3.899606 3.896914 3.094009 3.097415 4.256702 2.777085 2.187086 4.978358 4.973798 1.095537 3.453502 2.174967 3.928337 3.439429 3.426082 3.431390 5.176878 0.000000 7.242545 8.420088 8.458777 7.240968 8.458463 8.418435 2.510827 4.195914 6.433276 6.432709 5.055625 5.056356 7.036229 2.680978 2.169743 7.522213 7.521183 3.441576 1.095241 3.927244 2.188057 3.449286 4.878125 4.879460 8.130963 4.345197 0.000000 7.127258 7.181009 8.518167 7.118704 8.512448 7.173362 5.841791 5.019658 6.287696 6.284348 5.475288 5.479147 6.664926 4.720825 3.447563 7.158428 7.152096 2.175608 3.927396 1.095113 3.447298 2.180014 5.538691 5.545293 7.491430 2.503602 5.022351 0.000000 8.766453 9.759255 10.267734 8.761602 10.265083 9.755010 4.926624 6.019870 8.122605 8.120837 6.795416 6.797542 8.723322 4.679714 3.446842 9.128579 9.125216 3.928028 2.172861 3.446683 1.095236 2.182187 6.552033 6.555874 9.785595 5.023564 2.526401 4.350781 0.000000 8.710520 9.241307 10.282732 8.702812 10.277856 9.234622 6.173558 6.319037 8.056068 8.053213 6.947499 6.950823 8.566599 5.420069 3.927616 8.971803 8.966301 3.439159 3.438098 2.179218 2.182123 1.095777 6.801594 6.807489 9.516954 4.342883 4.356932 2.509314 2.512077 0.000000 0.3130108 0.1705751 0.1307156 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= 226 226 226 226 226 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 58456 LenC2= 9190 LenP2D= 29712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.39D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1248.94850251760 -1249.06022956229 -0.111727044690 -1249.16120084368 -0.100971281388 -1246.37355530766 2.787645536016 -1249.01506361203 -2.641508304368 -1249.28541069684 -0.270347084804 -1249.29631074993 -0.010900053095 -1249.29906528245 -0.002754532522 -1249.29977628775 -0.000711005301 -1249.29979323584 -0.000016948086 -1249.29985238828 -0.000059152445 -1249.29985086607 0.000001522216 -1249.29985307049 -0.000002204420 -1249.29985305137 0.000000019121 -1249.29985314213 -0.000000090767 -1249.29985314523 -0.000000003093 -1249.29985314542 -0.000000000196 -1249.29985314548 -0.000000000053 -1249.29985314546 0.000000000020 -1249.29985315 19 1.245413659482e+03 -6.505636823648e+03 2.228283211108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80956094e+00 2.86896889e-05 -9.66495060e-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 9 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.029088474 0.028361807 0.010710278 -0.011777903 -0.002612319 -0.044219643 -0.037324745 -0.001363780 0.026702938 0.029371656 -0.028252425 0.009702985 -0.036562963 0.002604308 0.026052680 -0.011976853 0.001304249 -0.045156692 0.003217689 0.000043765 0.045458927 0.033677440 0.000078431 0.000207800 0.001057998 0.004530129 0.000414902 0.000309565 -0.004453495 0.002616500 -0.007930817 -0.019096156 -0.002680089 -0.007793811 0.019025477 -0.002760173 -0.015221200 -0.000019598 -0.005777902 -0.004623532 -0.000022029 -0.002079115 -0.010091304 0.000025039 -0.007716704 0.011113343 -0.014818868 0.004979689 0.011071992 0.014721263 0.005360503 -0.003071784 -0.000014624 -0.018081773 0.017809713 -0.000009889 0.010815613 -0.002451178 0.000003477 -0.011481499 0.007134367 0.000001825 0.008006841 0.009470037 -0.000005255 -0.009637493 0.001788643 -0.004793250 0.000424232 0.001774103 0.004765792 0.000383782 -0.005336457 0.000001979 -0.002009861 -0.007689616 -0.000004631 0.001597130 -0.004930667 0.000003059 0.005894299 -0.000832309 -0.000002575 -0.006072564 0.005521501 -0.000001399 0.002574091 0.005208620 -0.000000306 -0.004229681 0.045458927 0.014445304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1249.32444365924 -1249.32452121454 -0.000077555304 -1249.32450976436 0.000011450185 -1249.32452811451 -0.000018350157 -1249.32458162635 -0.000053511834 -1249.32458090805 0.000000718302 -1249.32458203543 -0.000001127384 -1249.32458208834 -0.000000052911 -1249.32458214232 -0.000000053978 -1249.32458214355 -0.000000001235 -1249.32458214374 -0.000000000191 -1249.32458214380 -0.000000000054 -1249.32458214 12 1.243690453301e+03 -6.437182721014e+03 2.195246413898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 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 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 -24.324525 -24.324524 -24.317922 -24.317878 -24.317781 -24.317715 -18.785145 -10.172272 -10.172257 -10.021095 -9.980345 -9.980339 -9.970177 -9.967933 -9.966366 -9.966322 -9.948013 -9.943300 -9.942236 -9.938253 -9.937311 -9.936968 -1.205572 -1.205546 -1.131590 -1.131474 -1.124706 -1.124655 -0.978933 -0.849361 -0.809839 -0.773261 -0.760737 -0.718787 -0.707002 -0.672008 -0.667044 -0.634280 -0.596339 -0.593134 -0.576628 -0.561140 -0.539578 -0.532088 -0.531488 -0.531254 -0.516522 -0.494490 -0.489947 -0.482776 -0.467580 -0.450598 -0.432070 -0.418740 -0.407675 -0.405825 -0.405744 -0.404710 -0.404685 -0.399330 -0.390818 -0.390454 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0.94334 0.90686 0.76703 0.20608 0.03888 0.20120 1.17459 0.81364 0.78558 0.42845 0.92707 0.67858 0.86855 0.09604 0.20290 0.06292 1.17437 0.81390 0.75457 0.44338 0.90575 0.78749 0.91176 -0.10821 0.24967 -0.23097 1.17487 0.81369 0.81177 0.37650 0.74108 0.84675 0.69788 0.10071 0.10958 0.08093 1.17487 0.81369 0.81177 0.37653 0.74074 0.84695 0.69801 0.10069 0.10959 0.08094 1.17441 0.81395 0.75571 0.57515 0.95004 0.73476 0.91710 0.14320 0.22479 0.03450 1.17441 0.81400 0.75621 0.56104 0.91092 0.72269 0.96642 0.04035 0.20987 0.18358 1.17441 0.81412 0.75595 0.52843 0.91034 0.75058 0.94545 -0.04131 0.24156 0.15502 1.17442 0.81413 0.75578 0.53750 0.94414 0.74703 0.91398 0.13389 0.23986 -0.03567 1.17446 0.81412 0.76082 0.53957 0.93525 0.72509 0.92708 0.08102 0.23172 0.03068 0.50852 0.20162 0.50852 0.20164 0.50738 0.19952 0.51405 0.23836 0.50959 0.21119 0.51436 0.24711 0.51443 0.24519 0.51448 0.24556 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 F F F F F F O C C C C C C C C C C C C C C C H H H H H H H H -0.158529 -0.158786 -0.155344 -0.158548 -0.155257 -0.158856 -0.180755 0.342275 0.333482 0.333500 -0.495231 -0.495225 -0.421017 -0.038334 0.298288 0.246232 0.246206 -0.323622 -0.339494 -0.234564 -0.225073 -0.219817 0.289864 0.289842 0.293100 0.247588 0.279216 0.238527 0.240376 0.239958 0.00000 1.96746489e+00 -1.87232628e-04 -9.57778697e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0008 -0.0005 -2.4344 5.5619 -112.7080 -137.9080 -128.9040 0.0043 -7.5164 -0.0178 13.7986 -11.4013 -2.3973 0.0043 -7.5164 -0.0178 134.7115 0.0284 -33.2829 23.8916 -0.1004 -20.1814 8.9874 -0.0249 13.5472 0.0488 -5463.1375 -2617.3077 -943.1097 0.8312 -46.9999 0.6063 -1.5272 -92.1705 -1.4826 -1643.5852 -1128.8503 -578.4270 -0.4779 6.7301 0.0968 0 -1249.3245821 4.768E-9 2.889E-4 10.2589544,-8.476598,-1.7823565,0.0032062,-5.5882762,-0.0131979 C01 [X(C15H8F6O1)] 1.9674649 -0.0001872 -0.9577787 @ -0.000550117 -0.000287901 -0.000223892 -0.000191677 0.000110064 -0.000229428 -0.000065801 0.000078125 -0.000134089 -0.000567268 0.000294447 -0.000192368 -0.000115439 -0.000111831 -0.000098338 -0.000176480 -0.000075527 -0.000177038 -0.000278683 0.000025678 -0.000940591 -0.000430474 0.000010125 0.000294295 -0.000370597 0.000414499 -0.000147286 -0.000363335 -0.000413460 -0.000174227 0.000321581 0.000299533 0.000057266 0.000317774 -0.000298218 0.000057099 0.000013752 -0.000000374 -0.000084545 0.000265524 -0.000041489 0.000421703 -0.000117872 0.000000830 -0.000090573 0.001097395 0.000003273 0.000717419 0.001140144 -0.000010475 0.000627140 -0.000073113 0.000001981 0.000333614 0.000231450 0.000001508 -0.000025317 0.000150338 -0.000001449 0.000006818 -0.000072801 -0.000000438 0.000174763 -0.000193583 0.000000376 -0.000059147 -0.000068010 0.000134428 -0.000057392 -0.000073051 -0.000135183 -0.000042580 0.000171982 -0.000000261 0.000093984 0.000117393 0.000001900 -0.000012321 -0.000063006 -0.000000196 -0.000075662 0.000080338 -0.000000197 0.000060818 -0.000057180 0.000000052 -0.000117881 -0.000079182 0.000000180 0.000037758 310.1503191999998 AuxInfo=1/0/N:22,20,21,18,19,11,12,13,15,8,10,9,14,17,16,4,5,6,1,2,3,7/E:(2,3)(4,5)(6,7)(11,12)(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30FFFFFFO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s8s10;s8s9;s9s10;s7s8;s14;s1s2s3s9;s4s5s6s10;s15;s15;s18;s19;s20s21;s11;s12;s13;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000088830 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H8F6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1503191999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,11,12,13,15,8,10,9,14,17,16,4,5,6,1,2,3,7/E:(2,3)(4,5)(6,7)(11,12)(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30FFFFFFO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s8s10;s8s9;s9s10;s7s8;s14;s1s2s3s9;s4s5s6s10;s15;s15;s18;s19;s20s21;s11;s12;s13;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12019.inp" -scrdir="/scratch/" chk=000088830-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 000088830 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 19 19 19 19 19 19 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 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 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 (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| 0.001137 0.000289 0.016130 0.004298 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.751714e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1748.9212600377 236 560 236 80 80 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 30 30 30 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 0 310.1503191999998 AuxInfo=1/0/N:22,20,21,18,19,11,12,13,15,8,10,9,14,17,16,4,5,6,1,2,3,7/E:(2,3)(4,5)(6,7)(11,12)(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30FFFFFFO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s8s10;s8s9;s9s10;s7s8;s14;s1s2s3s9;s4s5s6s10;s15;s15;s18;s19;s20s21;s11;s12;s13;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270844 0.000000 2.271063 2.262625 0.000000 7.289207 6.580336 6.594430 0.000000 6.594039 5.711729 5.257899 2.271189 0.000000 6.580747 5.233363 5.713845 2.270725 2.262616 0.000000 5.646063 6.798664 6.386270 5.648370 6.388615 6.799877 0.000000 4.187813 4.707152 4.714246 4.187795 4.714479 4.706930 2.404601 0.000000 2.431096 2.428122 2.430262 4.859238 4.321190 4.313664 4.532589 2.444849 0.000000 4.859229 4.313178 4.321605 2.431106 2.430037 2.428353 4.533622 2.444860 2.428508 0.000000 5.051419 5.023810 5.032119 2.774156 3.531046 3.527539 3.274803 1.413791 2.816070 1.411743 0.000000 2.774178 3.527826 3.530779 5.051418 5.032070 5.023915 3.273378 1.413787 1.411741 2.816084 2.444824 0.000000 3.726798 2.993017 2.999565 3.726824 2.998925 2.993735 5.062083 2.841014 1.411166 1.411166 2.456477 2.456484 0.000000 5.111935 6.003690 5.980257 5.111907 5.980738 6.003259 1.266780 1.522829 3.840578 3.840596 2.545165 2.545149 4.362470 0.000000 5.811909 6.592321 6.995062 5.808650 6.993341 6.589417 2.421714 2.594797 4.744059 4.742709 3.464869 3.466731 5.282753 1.492903 0.000000 1.411322 1.420275 1.418375 6.207078 5.325603 5.315339 5.697185 3.830427 1.506431 3.800233 4.322383 2.535510 2.506780 5.079590 5.896452 0.000000 6.207066 5.314563 5.326316 1.411351 1.418205 1.420424 5.698943 3.830428 3.800241 1.506428 2.535502 4.322394 2.506794 5.079604 5.894112 5.012325 0.000000 5.770092 6.161729 7.014183 5.764362 7.010598 6.156728 3.705952 2.978314 4.686826 4.684401 3.639155 3.642292 5.143001 2.548380 1.422549 5.765360 5.761110 0.000000 6.931366 7.916952 8.234706 6.928122 8.233141 7.914035 2.860221 3.889668 6.077519 6.076280 4.734947 4.736550 6.661886 2.507893 1.423596 7.169587 7.167337 2.459244 0.000000 6.847807 7.177840 8.251353 6.840464 8.246656 7.171423 4.875885 4.389068 5.972655 5.969760 4.974046 4.977537 6.424020 3.835128 2.455025 6.938695 6.933332 1.410823 2.832290 0.000000 7.847578 8.726899 9.306906 7.842507 9.304052 8.722500 4.266750 5.048485 7.112240 7.110343 5.820128 5.822460 7.689734 3.805753 2.453787 8.138936 8.135385 2.832800 1.407127 2.455268 0.000000 7.811873 8.402137 9.315737 7.804996 9.311494 8.396197 5.100293 5.250249 7.068869 7.066269 5.920079 5.923199 7.589102 4.324337 2.831839 8.039434 8.034525 2.447286 2.446482 1.415019 1.417818 0.000000 6.118964 6.085628 6.092060 2.395511 3.774488 3.777780 3.351914 2.181411 3.910287 2.174404 1.094274 3.439586 3.443407 2.756237 3.506009 5.416542 2.745676 3.772008 4.601291 4.989970 5.639668 5.803537 0.000000 2.395574 3.778309 3.774034 6.118957 6.092077 6.085675 3.349505 2.181401 2.174413 3.910300 3.439583 1.094273 3.443418 2.756208 3.509202 2.745703 5.416553 3.777246 4.604165 4.995998 5.643853 5.809060 4.349314 0.000000 4.097817 2.859412 2.865949 4.097888 2.864903 2.860623 6.130747 3.935917 2.182813 2.182826 3.449495 3.449490 1.094904 5.457254 6.353956 2.713032 2.713080 6.125807 7.743320 7.351427 8.740649 8.571062 4.347679 4.347676 0.000000 5.163423 5.244338 6.247977 5.157553 6.244057 5.239041 4.039125 2.598436 3.899606 3.896915 3.094009 3.097415 4.256702 2.777085 2.187086 4.978358 4.973799 1.095537 3.453502 2.174967 3.928337 3.439429 3.426083 3.431390 5.176878 0.000000 7.242545 8.420089 8.458777 7.240968 8.458463 8.418435 2.510828 4.195914 6.433276 6.432710 5.055625 5.056357 7.036229 2.680979 2.169743 7.522214 7.521183 3.441576 1.095241 3.927243 2.188057 3.449286 4.878125 4.879460 8.130964 4.345197 0.000000 7.127258 7.181009 8.518167 7.118704 8.512448 7.173363 5.841791 5.019658 6.287696 6.284348 5.475288 5.479147 6.664926 4.720824 3.447563 7.158428 7.152096 2.175608 3.927396 1.095112 3.447297 2.180014 5.538691 5.545293 7.491430 2.503602 5.022350 0.000000 8.766453 9.759254 10.267733 8.761602 10.265083 9.755009 4.926623 6.019869 8.122604 8.120837 6.795416 6.797542 8.723322 4.679714 3.446842 9.128578 9.125215 3.928028 2.172861 3.446682 1.095235 2.182187 6.552033 6.555874 9.785595 5.023563 2.526400 4.350780 0.000000 8.710520 9.241307 10.282732 8.702812 10.277857 9.234622 6.173558 6.319037 8.056068 8.053213 6.947499 6.950824 8.566599 5.420070 3.927616 8.971804 8.966301 3.439158 3.438099 2.179217 2.182123 1.095777 6.801594 6.807489 9.516955 4.342883 4.356931 2.509314 2.512077 0.000000 C15H8F6O 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 0 310.1503191999998 AuxInfo=1/0/N:22,20,21,18,19,11,12,13,15,8,10,9,14,17,16,4,5,6,1,2,3,7/E:(2,3)(4,5)(6,7)(11,12)(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30FFFFFFO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s8s10;s8s9;s9s10;s7s8;s14;s1s2s3s9;s4s5s6s10;s15;s15;s18;s19;s20s21;s11;s12;s13;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3130107 0.1705751 0.1307156 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= 11026 NPrTT= 58456 LenC2= 9190 LenP2D= 29712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.39D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1248.96406856103 -1249.06771642229 -0.103647861265 -1249.15704632275 -0.089329900458 -1246.54364398002 2.613402342735 -1249.07064432991 -2.527000349892 -1249.29754650073 -0.226902170823 -1249.31698914168 -0.019442640945 -1249.32398131811 -0.006992176434 -1249.32449434480 -0.000513026686 -1249.32453089895 -0.000036554155 -1249.32453229778 -0.000001398829 -1249.32457902243 -0.000046724650 -1249.32457916121 -0.000000138779 -1249.32457923418 -0.000000072971 -1249.32457940878 -0.000000174596 -1249.32457945094 -0.000000042167 -1249.32457945258 -0.000000001633 -1249.32457945266 -0.000000000083 -1249.32457945266 0.000000000001 -1249.32457945 19 1.243690466730e+03 -6.437182731579e+03 2.195246425359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727687. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.34D-14 1.08D-09 XBig12= 4.19D+02 1.22D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.34D-14 1.08D-09 XBig12= 1.23D+02 2.12D+00. 90 vectors produced by pass 2 Test12= 1.34D-14 1.08D-09 XBig12= 4.95D-01 8.85D-02. 90 vectors produced by pass 3 Test12= 1.34D-14 1.08D-09 XBig12= 5.20D-04 3.56D-03. 84 vectors produced by pass 4 Test12= 1.34D-14 1.08D-09 XBig12= 1.47D-07 4.01D-05. 20 vectors produced by pass 5 Test12= 1.34D-14 1.08D-09 XBig12= 1.14D-11 3.69D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.08D-09 XBig12= 3.09D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 467 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.016 0.000 131.783 0.885 0.120 143.361 387.055 -0.003 238.977 -6.784 0.405 325.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2306.500S 2017-06-15T22:24:44.000+02:00 -24.32453 -24.32452 -24.31792 -24.31788 -24.31778 -24.31771 -18.78514 -10.17227 -10.17226 -10.02109 -9.98034 -9.98034 -9.97018 -9.96793 -9.96636 -9.96632 -9.94802 -9.94330 -9.94224 -9.93825 -9.93731 -9.93697 -1.20557 -1.20555 -1.13159 -1.13147 -1.12471 -1.12465 -0.97893 -0.84936 -0.80984 -0.77326 -0.76074 -0.71879 -0.70700 -0.67201 -0.66704 -0.63428 -0.59634 -0.59313 -0.57663 -0.56114 -0.53958 -0.53209 -0.53149 -0.53125 -0.51652 -0.49449 -0.48995 -0.48278 -0.46758 -0.45060 -0.43207 -0.41874 -0.40768 -0.40583 -0.40574 -0.40471 -0.40469 -0.39933 -0.39082 -0.39045 -0.38674 -0.38117 -0.37707 -0.37560 -0.37248 -0.36317 -0.36103 -0.35944 -0.35939 -0.35347 -0.34324 -0.34016 -0.32890 -0.28942 -0.28210 -0.26085 -0.25764 -0.23197 -0.12605 -0.11014 -0.10316 -0.06802 -0.03316 -0.00236 0.00925 0.02166 0.02194 0.03077 0.06488 0.06698 0.07702 0.07912 0.09091 0.10612 0.10977 0.11119 0.11434 0.12284 0.13265 0.14511 0.15298 0.15850 0.17484 0.18051 0.19812 0.20109 0.21159 0.21371 0.21959 0.22286 0.23180 0.23962 0.24403 0.24872 0.25717 0.25947 0.26778 0.28353 0.29684 0.29957 0.30464 0.31052 0.31718 0.32434 0.33247 0.33619 0.33878 0.34694 0.35125 0.35838 0.37425 0.37612 0.37754 0.37970 0.38838 0.39233 0.40181 0.40770 0.41972 0.43664 0.43954 0.44918 0.46545 0.46987 0.48331 0.49835 0.49861 0.51842 0.54259 0.54326 0.57566 0.57606 0.58520 0.59421 0.59825 0.62243 0.64343 0.67435 0.68517 0.68595 0.71417 0.72193 0.74199 0.74804 0.75392 0.75926 0.77204 0.77932 0.80416 0.81323 0.83245 0.84180 0.84961 0.88416 0.88823 0.90887 0.91808 0.92085 0.93306 0.93576 0.94807 0.94848 0.98262 0.99689 1.01391 1.01815 1.03604 1.05235 1.05748 1.06272 1.08207 1.08500 1.08604 1.12134 1.13256 1.15744 1.15804 1.17066 1.20170 1.25668 1.30341 1.31364 1.32389 1.42637 1.47735 1.67842 1.75895 1.76228 1.83564 1.86010 2.17359 2.18409 22.17661 22.33210 22.35705 22.41113 22.49228 22.51739 22.52369 22.53992 22.57813 22.64220 22.64637 22.65494 22.67253 22.74246 22.74692 41.52144 52.88221 52.88585 52.91301 52.92591 53.04663 53.04850 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 F F F F F F O C C C C C C C C C C C C C C C H H H H H H H H -0.158530 -0.158785 -0.155344 -0.158548 -0.155257 -0.158856 -0.180758 0.342301 0.333496 0.333512 -0.495240 -0.495241 -0.421031 -0.038332 0.298254 0.246226 0.246201 -0.323613 -0.339477 -0.234560 -0.225077 -0.219813 0.289864 0.289842 0.293102 0.247592 0.279213 0.238526 0.240377 0.239957 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 F F F F F F O C C C C C C C C C C C C C C C -0.158530 -0.158785 -0.155344 -0.158548 -0.155257 -0.158856 -0.180758 0.342301 0.333496 0.333512 -0.205377 -0.205398 -0.127929 -0.038332 0.298254 0.246226 0.246201 -0.076021 -0.060264 0.003966 0.015300 0.020144 0.00000 1.95807352e+00 1.01684067e-03 9.76835293e-01 2.22015747e+02 -2.96747238e-04 1.31782867e+02 8.85135192e-01 1.20455264e-01 1.43361410e+02 -30.4080 -21.2809 -20.7640 -5.8987 -4.1584 -0.0009 -0.0005 -0.0003 5.0012 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 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 -30.4055 -21.1538 -20.7302 37.4838 42.8678 90.3971 95.4679 105.0515 133.3050 149.0932 199.4049 224.9619 236.1957 277.5009 282.4018 293.7751 337.7488 340.2604 378.8319 390.9735 399.8109 434.8510 438.9512 441.4101 491.0543 503.6208 543.6839 606.6542 611.6253 613.8051 631.9554 644.6330 664.9527 688.8105 700.7481 709.0790 772.2854 783.3553 814.4512 862.9323 907.0112 918.9890 940.1248 950.2538 953.6608 986.9940 988.6038 995.6846 996.5464 999.6271 1014.0313 1022.1606 1022.6759 1026.3170 1066.4441 1085.7894 1098.5830 1161.7271 1176.9125 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