Gaussian 09 GINC-KIMIK2029 CBGUSER 000176512 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.18690639999977 0 1 AuxInfo=1/0/N:22,20,21,12,13,10,11,15,23,9,8,18,19,14,16,17,1,2,7,5,6,3,4/E:(2,3)(4,5)(6,7)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,22.1,23.1/rA:34FFO1O1NNN1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;s5;;s8;s8;s9s10;s9s11;;s9;s3s6s14;s4s5s6;s1s14;s2s14;s18;s19;s20s21;s7s15;s10;s11;s12;s13;s5;s15;s15;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12195.inp" -scrdir="/scratch/" chk=000176512.chk nprocshared=4 mem=7500MB #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 000176512 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 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R34 R35 1 2 3 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 15 18 19 20 20 21 21 22 18 19 16 17 8 17 28 16 17 31 23 10 11 12 13 15 12 24 13 25 26 27 16 18 19 23 29 30 20 21 22 32 22 33 34 1.3408 1.3407 1.2431 1.2284 1.4144 1.3989 1.0168 1.4077 1.4101 1.0159 1.1603 1.3853 1.3853 1.3948 1.3949 1.491 1.3948 1.0865 1.3948 1.0798 1.087 1.0871 1.4547 1.3949 1.3949 1.4742 1.0973 1.0974 1.3948 1.3949 1.3949 1.086 1.3948 1.0859 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 17 16 16 17 5 5 10 12 12 13 8 8 12 8 8 13 9 9 10 9 9 11 16 16 18 9 9 9 23 23 29 3 3 6 4 4 5 1 1 14 2 2 14 18 18 22 19 19 22 20 20 21 5 5 5 6 6 6 8 8 8 9 9 9 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 17 28 28 17 31 31 10 11 11 13 15 15 12 24 24 13 25 25 10 26 26 11 27 27 18 19 19 23 29 30 29 30 30 6 14 14 5 6 6 14 20 20 14 21 21 22 32 32 22 33 33 21 34 34 127.7972 115.4466 116.7562 126.2556 117.9763 115.7486 119.307 119.312 121.3809 119.987 120.0303 119.9826 119.3081 121.2724 119.4195 119.3031 125.122 115.5749 120.0079 120.7341 119.2579 120.0129 120.657 119.33 120.0116 119.9927 119.9957 112.5874 109.8337 109.8218 109.5338 109.5263 105.2788 122.8316 120.3852 116.7671 126.6579 123.3401 110.0018 120.4914 119.4997 120.0089 120.4943 119.5083 119.9974 119.992 119.9888 120.0192 120.002 119.9816 120.0164 120.004 119.9995 119.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 7 7 23 23 15 15 1 1 -1 -2 179.572 estimate D2E/DX2|estimate D2E/DX2 179.9721 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 D72 D73 D74 17 17 28 28 8 8 28 28 17 17 31 31 16 16 31 31 5 5 11 11 5 5 10 10 13 13 15 15 12 12 15 15 12 12 12 13 13 13 8 8 24 24 8 8 25 25 18 18 19 19 16 16 19 19 16 16 18 18 1 1 14 14 2 2 14 14 18 18 32 32 19 19 33 33 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 17 17 17 17 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 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 11 10 11 4 6 4 6 3 14 3 14 4 5 4 5 12 24 12 24 13 25 13 25 10 26 10 26 11 27 11 27 23 29 30 23 29 30 9 26 9 26 9 27 9 27 3 6 3 6 1 20 1 20 2 21 2 21 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 -179.9998 0.0109 0.0009 -179.9884 -0.1453 179.998 179.854 -0.0028 0.0049 178.5467 -178.3152 0.2266 -0.0013 179.8611 178.3515 -1.786 179.9932 -0.0153 -0.0177 179.9738 -179.9957 0.0061 0.0152 -179.983 -0.0115 -179.9232 -179.9803 0.108 0.009 179.9228 179.9778 -0.1084 -90.0261 147.6283 32.3011 90.0051 -32.3405 -147.6677 0.0157 179.9287 -179.976 -0.063 -0.0107 -179.9256 179.9877 0.0727 -151.4168 30.0036 28.5844 -149.9952 -0.014 -179.9962 179.9848 0.0026 -0.0196 179.9971 179.9816 -0.0017 -179.9903 0.007 -0.0079 179.9893 -179.9774 0.0107 0.0061 179.9941 0.0123 179.9973 -179.9849 0.0 -0.0114 -179.9964 -179.9994 0.0156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 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 34 34 34 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= 67677 LenC2= 9903 LenP2D= 31516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.27D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00334 0.00642 0.01005 0.01412 0.01505 0.01626 0.01764 0.01787 0.01851 0.02044 0.02109 0.02150 0.02156 0.02156 0.02157 0.02158 0.02158 0.02159 0.02184 0.02196 0.02208 0.02223 0.02258 0.02355 0.02523 0.04580 0.04961 0.05774 0.07601 0.07718 0.08590 0.14344 0.15120 0.15876 0.15963 0.15968 0.15999 0.16003 0.16021 0.16092 0.16132 0.16636 0.20318 0.21693 0.21978 0.22055 0.22594 0.22933 0.23078 0.23575 0.23899 0.24205 0.24537 0.24754 0.24998 0.25127 0.25380 0.25691 0.32062 0.34035 0.34211 0.34676 0.35042 0.35123 0.35208 0.35247 0.35277 0.35286 0.35516 0.35588 0.36317 0.39147 0.40720 0.42205 0.42771 0.43132 0.43659 0.44279 0.44528 0.44865 0.45252 0.45534 0.46093 0.46368 0.46495 0.46781 0.47024 0.47451 0.48610 0.53122 0.54889 0.55289 0.87070 0.91237 1.23422 RFO step: Lambda=-1.52426983D-07. 1 2 3 0.00202815 0.00000204 0.00000000 0.00000128 0.00000045 0.00000045 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 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.68960 2.63408 2.36653 2.36691 2.69158 2.64783 1.93340 2.66382 2.71727 1.93455 2.25394 2.68206 2.68491 2.67223 2.67635 2.89784 2.66203 2.07427 2.66124 2.06184 2.07013 2.07354 2.87382 2.67523 2.68616 2.78149 2.09450 2.09389 2.64684 2.65616 2.66938 2.06493 2.66645 2.06531 2.06676 2.22392 2.01352 2.04353 2.18112 2.04172 2.06035 2.04901 2.15118 2.08299 2.06810 2.14138 2.07368 2.10489 2.09482 2.08347 2.08171 2.08896 2.11246 2.10324 2.09557 2.08437 2.12540 2.08957 2.06820 2.18393 2.10346 1.99363 2.00012 1.91736 1.91822 1.88403 1.88462 1.85343 2.16355 2.12533 1.99428 2.19138 2.16438 1.92695 2.06454 2.03729 2.18135 2.08162 2.04560 2.15569 2.05809 2.09249 2.13261 2.07713 2.07923 2.12681 2.10017 2.09054 2.09246 3.14076 3.14095 -3.11713 0.02437 0.09847 -3.04321 -0.11672 2.99270 2.94976 -0.22401 -0.16768 2.98206 2.97123 -0.16221 -0.49495 2.67823 2.64936 -0.46065 3.13976 0.00060 -0.00175 -3.14090 -3.13533 0.01652 0.00617 -3.12517 0.00283 -3.14147 3.13670 -0.00759 0.00173 3.13729 -3.13245 0.00311 0.04605 -2.07821 2.17174 -3.10328 1.05564 -0.97759 -0.00281 3.14147 3.13636 -0.00255 -0.00624 3.14131 3.12495 -0.01068 -2.48874 0.64490 0.57804 -2.57151 -0.09637 3.04511 3.11589 -0.02581 0.11202 -3.05572 -3.09666 0.01879 -3.12775 0.01400 0.01395 -3.12748 3.11524 -0.02163 -0.00071 -3.13759 0.00654 -3.14130 -3.13522 0.00013 -0.01272 3.13513 3.12402 -0.01132 -0.00003 0.00003 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00007 -0.00003 0.00003 -0.00005 0.00009 -0.00002 0.00006 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00008 0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00008 0.00004 0.00004 0.00002 -0.00002 -0.00001 0.00005 -0.00006 0.00002 0.00000 0.00005 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00005 0.00002 0.00002 -0.00007 0.00000 0.00000 0.00005 0.00002 -0.00001 0.00001 0.00005 0.00004 -0.00003 -0.00003 0.00007 0.00001 0.00004 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00006 0.00002 0.00003 0.00014 -0.00008 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00007 0.00002 -0.00003 0.00001 -0.00001 0.00010 -0.00009 -0.00002 0.00000 0.00002 0.00001 0.00009 -0.00010 -0.00014 0.00005 0.00008 0.00021 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 0.00004 0.00003 -0.00006 -0.00001 0.00002 -0.00002 0.00002 0.00007 -0.00010 -0.00006 0.00006 -0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00005 -0.00002 0.00003 -0.00001 -0.00002 0.00016 0.00034 -0.00008 -0.00007 0.00024 0.00024 -0.00053 -0.00058 -0.00085 -0.00090 0.00026 0.00029 0.00007 0.00009 -0.00092 -0.00087 -0.00072 -0.00068 0.00024 0.00032 0.00023 0.00032 -0.00018 -0.00016 -0.00018 -0.00015 -0.00008 -0.00031 -0.00050 -0.00073 0.00014 0.00011 0.00055 0.00052 -0.00003 -0.00007 0.00003 -0.00045 -0.00050 -0.00039 -0.00010 0.00012 -0.00018 0.00004 -0.00001 0.00002 -0.00003 -0.00001 0.00105 0.00102 0.00094 0.00091 -0.00001 -0.00008 0.00009 0.00002 0.00023 -0.00001 0.00012 -0.00012 0.00000 -0.00007 0.00007 0.00000 -0.00011 -0.00010 0.00012 0.00013 -0.00007 -0.00005 0.00000 0.00001 -0.00002 -0.00004 -0.00003 -0.00005 -0.00008 0.00009 -0.00002 0.00002 -0.00005 0.00002 0.00001 -0.00004 -0.00002 -0.00001 0.00004 -0.00007 0.00006 -0.00009 0.00012 -0.00006 0.00009 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00015 -0.00001 -0.00010 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00028 0.00010 0.00018 0.00016 -0.00011 -0.00005 0.00010 -0.00014 0.00005 0.00000 0.00011 -0.00010 -0.00006 0.00005 0.00001 0.00000 0.00002 -0.00002 0.00005 -0.00006 0.00001 -0.00004 -0.00001 0.00005 -0.00010 -0.00003 0.00010 -0.00015 0.00009 -0.00003 -0.00008 0.00018 -0.00001 0.00016 -0.00007 -0.00009 -0.00013 0.00007 0.00005 -0.00004 0.00013 -0.00009 -0.00018 0.00017 0.00001 0.00000 0.00004 -0.00004 -0.00007 0.00010 -0.00003 0.00006 -0.00001 -0.00004 -0.00041 -0.00019 -0.00022 -0.00046 -0.00022 -0.00046 0.00030 0.00020 0.00030 0.00021 0.00106 0.00131 0.00052 0.00077 0.00059 0.00069 0.00114 0.00123 -0.00041 -0.00030 -0.00019 -0.00007 0.00040 0.00034 0.00015 0.00010 0.00001 0.00007 0.00015 0.00021 -0.00005 0.00008 -0.00018 -0.00005 -0.00052 -0.00038 -0.00041 -0.00038 -0.00024 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-0.00008 -0.00011 0.00015 -0.00004 0.00009 -0.00003 -0.00006 -0.00025 0.00015 -0.00030 -0.00053 0.00001 -0.00022 -0.00023 -0.00037 -0.00055 -0.00069 0.00132 0.00160 0.00059 0.00087 -0.00033 -0.00019 0.00041 0.00056 -0.00018 0.00002 0.00005 0.00024 0.00022 0.00018 -0.00003 -0.00006 -0.00007 -0.00024 -0.00035 -0.00053 0.00009 0.00019 0.00036 0.00046 -0.00055 -0.00046 -0.00038 -0.00083 -0.00074 -0.00067 0.00000 0.00017 -0.00019 -0.00002 -0.00005 -0.00015 -0.00001 -0.00011 0.00353 0.00325 0.00287 0.00260 -0.00063 -0.00058 0.00000 0.00005 0.00037 0.00056 -0.00024 -0.00005 0.00003 0.00006 -0.00002 0.00001 0.00020 0.00017 0.00002 -0.00001 -0.00002 0.00008 -0.00005 0.00005 0.00002 -0.00008 0.00005 -0.00005 2.68939 2.63420 2.36651 2.36692 2.69154 2.64785 1.93342 2.66378 2.71726 1.93455 2.25399 2.68204 2.68491 2.67216 2.67649 2.89771 2.66211 2.07429 2.66125 2.06187 2.07014 2.07355 2.87402 2.67526 2.68603 2.78145 2.09458 2.09389 2.64691 2.65614 2.66939 2.06494 2.66652 2.06532 2.06677 2.22358 2.01364 2.04374 2.18142 2.04152 2.06024 2.04912 2.15103 2.08304 2.06810 2.14156 2.07350 2.10486 2.09484 2.08348 2.08171 2.08908 2.11235 2.10327 2.09552 2.08440 2.12538 2.08965 2.06815 2.18368 2.10348 1.99382 2.00018 1.91741 1.91815 1.88390 1.88475 1.85338 2.16375 2.12529 1.99412 2.19124 2.16448 1.92698 2.06453 2.03749 2.18116 2.08138 2.04583 2.15570 2.05811 2.09255 2.13252 2.07703 2.07938 2.12677 2.10026 2.09051 2.09239 3.14050 3.14110 -3.11742 0.02384 0.09849 -3.04343 -0.11695 2.99232 2.94921 -0.22470 -0.16636 2.98367 2.97181 -0.16135 -0.49528 2.67804 2.64977 -0.46010 3.13958 0.00062 -0.00170 -3.14066 -3.13512 0.01670 0.00614 -3.12523 0.00276 3.14148 3.13635 -0.00812 0.00182 3.13748 -3.13208 0.00358 0.04551 -2.07866 2.17136 -3.10411 1.05490 -0.97826 -0.00281 -3.14155 3.13617 -0.00257 -0.00629 3.14117 3.12494 -0.01079 -2.48521 0.64815 0.58091 -2.56891 -0.09700 3.04454 3.11589 -0.02576 0.11238 -3.05516 -3.09690 0.01874 -3.12771 0.01406 0.01394 -3.12747 3.11544 -0.02147 -0.00069 -3.13760 0.00652 -3.14122 -3.13526 0.00019 -0.01270 3.13504 3.12408 -0.01137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000021 0.009042 0.002028 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.916725e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 15 18 19 20 20 21 21 22 18 19 16 17 8 17 28 16 17 31 23 10 11 12 13 15 12 24 13 25 26 27 16 18 19 23 29 30 20 21 22 32 22 33 34 1.4233 1.3939 1.2523 1.2525 1.4243 1.4012 1.0231 1.4096 1.4379 1.0237 1.1927 1.4193 1.4208 1.4141 1.4163 1.5335 1.4087 1.0977 1.4083 1.0911 1.0955 1.0973 1.5208 1.4157 1.4215 1.4719 1.1084 1.108 1.4006 1.4056 1.4126 1.0927 1.411 1.0929 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 17 16 16 17 5 5 10 12 12 13 8 8 12 8 8 13 9 9 10 9 9 11 16 16 18 9 9 9 23 23 29 3 3 6 4 4 5 1 1 14 2 2 14 18 18 22 19 19 22 20 20 21 5 5 5 6 6 6 8 8 8 9 9 9 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 17 28 28 17 31 31 10 11 11 13 15 15 12 24 24 13 25 25 10 26 26 11 27 27 18 19 19 23 29 30 29 30 30 6 14 14 5 6 6 14 20 20 14 21 21 22 32 32 22 33 33 21 34 34 127.4213 115.3663 117.0859 124.9689 116.9817 118.0493 117.3998 123.2535 119.3467 118.4935 122.692 118.8131 120.6016 120.0244 119.3739 119.2734 119.6886 121.0353 120.507 120.0672 119.4256 121.7766 119.7236 118.4989 125.1297 120.5196 114.2268 114.5982 109.8567 109.906 107.9468 107.9806 106.1938 123.9623 121.7724 114.2637 125.5568 124.0098 110.4061 118.2894 116.7283 124.9823 119.268 117.204 123.5121 117.9201 119.8906 122.1893 119.0111 119.131 121.8574 120.331 119.7792 119.8888 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 7 23 15 1 -1 179.952 -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 D71 D72 D73 17 17 28 28 8 8 28 28 17 17 31 31 16 16 31 31 5 5 11 11 5 5 10 10 13 13 15 15 12 12 15 15 12 12 12 13 13 13 8 8 24 24 8 8 25 25 18 18 19 19 16 16 19 19 16 16 18 18 1 1 14 14 2 2 14 14 18 18 32 32 19 19 33 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 17 17 17 17 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 11 10 11 4 6 4 6 3 14 3 14 4 5 4 5 12 24 12 24 13 25 13 25 10 26 10 26 11 27 11 27 23 29 30 23 29 30 9 26 9 26 9 27 9 27 3 6 3 6 1 20 1 20 2 21 2 21 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 -178.5983 1.3964 5.6421 -174.3632 -6.6874 171.4688 169.009 -12.8348 -9.6076 170.8596 170.2387 -9.2941 -28.3583 153.4512 151.7969 -26.3936 179.8948 0.0344 -0.1001 -179.9605 -179.6413 0.9464 0.3533 -179.059 0.162 180.0073 179.7197 -0.435 0.0992 179.7535 -179.476 0.1784 2.6387 -119.0725 124.4317 -177.805 60.4838 -56.0119 -0.1609 -180.0072 179.7004 -0.1458 -0.3577 179.9839 179.0465 -0.6119 -142.594 36.9501 33.1193 -147.3365 -5.5216 174.4721 178.5273 -1.4789 6.4182 -175.0796 -177.4255 1.0767 -179.2067 0.8023 0.7994 -179.1916 178.49 -1.2396 -0.0409 -179.7704 0.3746 -179.9831 -179.6347 0.0077 -0.7286 179.6295 178.9933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.18690639999977 AuxInfo=1/0/N:22,20,21,12,13,10,11,15,23,9,8,18,19,14,16,17,1,2,7,5,6,3,4/E:(2,3)(4,5)(6,7)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,22.1,23.1/rA:34FFO1O1NNN1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;s5;;s8;s8;s9s10;s9s11;;s9;s3s6s14;s4s5s6;s1s14;s2s14;s18;s19;s20s21;s7s15;s10;s11;s12;s13;s5;s15;s15;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.749634 0.000000 3.970058 2.610106 0.000000 4.758213 5.215624 2.780990 0.000000 4.040925 6.310126 4.269048 2.348962 0.000000 2.563259 4.111871 2.329052 2.324042 2.301004 0.000000 10.553226 13.072092 10.605514 7.944976 7.110715 9.233181 0.000000 5.376615 7.591755 5.429666 3.002047 1.414434 3.676765 5.802035 0.000000 8.071025 10.204419 7.945187 5.239576 4.184988 6.420475 3.486760 2.770554 0.000000 5.942231 8.689715 6.661917 4.369877 2.416200 4.687114 5.333051 1.385328 2.416028 0.000000 6.350117 7.912069 5.579641 2.834921 2.416266 4.325621 5.332643 1.385333 2.416100 2.415983 0.000000 7.316101 9.944420 7.828930 5.324704 3.690691 5.990777 4.193780 2.399267 1.394834 1.394843 2.789693 0.000000 7.651023 9.272634 6.931374 4.158591 3.690679 5.712368 4.193208 2.399196 1.394863 2.789581 1.394827 2.415791 0.000000 2.375129 2.375087 2.343281 4.354283 4.706863 2.437714 11.608654 6.104023 8.856664 7.028136 6.735294 8.372594 8.128320 0.000000 9.539272 11.640502 9.358565 6.612742 5.675996 7.904735 2.634534 4.261562 1.491008 3.781713 3.781362 2.500056 2.499482 10.341937 0.000000 2.804748 2.804368 1.243105 2.919738 3.661296 1.407710 10.419935 4.985262 7.672789 6.070046 5.440079 7.344725 6.833305 1.454734 9.139551 0.000000 3.764018 5.126397 2.917058 1.228372 1.398887 1.410079 7.998354 2.526419 5.162102 3.748807 2.951763 4.922243 4.346012 3.784715 6.626119 2.513516 0.000000 1.340778 3.643082 3.552266 5.075752 4.830861 2.858890 11.625124 6.234029 8.992738 6.938989 7.086680 8.322909 8.446390 1.394861 10.480017 2.468148 4.247735 0.000000 3.643165 1.340670 2.840257 5.299368 5.940004 3.664812 12.861248 7.312565 10.034886 8.282273 7.845434 9.609590 9.235748 1.394881 11.509350 2.467929 4.919698 2.415935 0.000000 2.363278 4.130455 4.724679 6.456733 6.135747 4.229877 12.890800 7.528582 10.273921 8.130384 8.441707 9.522712 9.789803 2.416061 11.756344 3.747227 5.625016 1.394841 2.789818 0.000000 4.130373 2.363364 4.215569 6.633999 7.042334 4.811408 14.015810 8.443397 11.197524 9.303263 9.088084 10.665683 10.478508 2.416012 12.682577 3.747078 6.148288 2.789629 1.394927 2.415983 0.000000 3.635438 3.635429 4.989772 7.128265 7.125748 5.037846 14.029363 8.537789 11.305383 9.236048 9.351394 10.626665 10.727031 2.789742 12.795346 4.244476 6.443579 2.415893 2.415978 1.394904 1.394776 0.000000 10.038741 12.396876 9.994049 7.274935 6.389268 8.578119 1.160346 5.016312 2.466758 4.531656 4.531120 3.302135 3.301347 10.995267 1.474206 9.793597 7.313170 11.062569 12.218410 12.339147 13.385274 13.440528 0.000000 5.530609 8.708337 6.878386 4.908939 2.659213 4.704329 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0.23257 -5.0782 6.5542 5.3858 9.8870 -123.2604 -132.0753 -137.5420 -23.1040 21.9895 1.9414 7.6988 -1.1161 -6.5828 -23.1040 21.9895 1.9414 -506.6675 35.9915 -1.2269 17.8320 16.5065 215.4994 -41.6777 -5.6128 9.9701 24.4296 -15807.1659 -1197.7962 -413.5726 -747.3038 1393.2261 -101.2248 -11.1360 57.0414 -6.6793 -2584.6100 -2962.0046 -273.7503 101.8314 15.0266 13.3990 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 0 304.18690639999977 AuxInfo=1/0/N:22,20,21,12,13,10,11,15,23,9,8,18,19,14,16,17,1,2,7,5,6,3,4/E:(2,3)(4,5)(6,7)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,22.1,23.1/rA:34FFO1O1NNN1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;s5;;s8;s8;s9s10;s9s11;;s9;s3s6s14;s4s5s6;s1s14;s2s14;s18;s19;s20s21;s7s15;s10;s11;s12;s13;s5;s15;s15;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.861219 0.000000 4.108962 2.781777 0.000000 5.113136 5.161953 2.949551 0.000000 4.204674 6.393226 4.198141 2.360752 0.000000 2.756047 4.139433 2.351109 2.377213 2.331497 0.000000 10.868645 13.697814 11.395285 8.862869 7.354430 9.672595 0.000000 5.560736 7.663959 5.388751 2.999757 1.424323 3.711220 6.045971 0.000000 8.310169 10.372251 8.049918 5.362688 4.271823 6.543236 3.584791 2.849049 0.000000 6.022517 8.816927 6.580403 4.396767 2.429745 4.721758 4.982913 1.419286 2.450812 0.000000 6.689728 8.013634 5.716092 2.918049 2.503334 4.450611 6.028389 1.420793 2.467718 2.451445 0.000000 7.425659 10.094040 7.808998 5.394519 3.732318 6.054721 3.622719 2.456489 1.414085 1.408684 2.832839 0.000000 7.966580 9.401096 7.096451 4.276292 3.769425 5.839935 4.946982 2.441027 1.416265 2.805011 1.408266 2.432339 0.000000 2.437137 2.429164 2.426225 4.434776 4.758646 2.462037 12.057061 6.162340 9.001889 7.080761 6.886537 8.451832 8.285566 0.000000 9.823592 11.842798 9.512024 6.770310 5.805051 8.068112 2.664637 4.381735 1.533470 3.875261 3.853276 2.587205 2.539832 10.528606 0.000000 2.967736 2.880224 1.252314 2.997129 3.640026 1.409632 10.990407 4.981212 7.780412 6.051818 5.559126 7.368120 6.966294 1.520758 9.291028 0.000000 4.020430 5.138113 2.942512 1.252514 1.401171 1.437920 8.578582 2.533271 5.276545 3.769380 3.055916 4.980442 4.459805 3.835165 6.779652 2.525486 0.000000 1.423275 3.672140 3.660738 5.317993 5.019900 3.018116 12.034962 6.433728 9.258987 7.105887 7.387549 8.510354 8.739745 1.415669 10.789013 2.606625 4.448651 0.000000 3.694142 1.393896 2.978403 5.333310 6.041226 3.709931 13.368105 7.410960 10.219845 8.409011 7.999073 9.757139 9.403843 1.421456 11.732233 2.555151 4.974591 2.382469 0.000000 2.404316 4.199042 4.856006 6.686556 6.362165 4.402366 13.213427 7.761414 10.560907 8.348833 8.750763 9.750825 10.089539 2.497914 12.084030 3.908549 5.834320 1.400650 2.806106 0.000000 4.203859 2.389553 4.348013 6.697791 7.215893 4.912049 14.471435 8.610199 11.435836 9.511860 9.286782 10.885271 10.685949 2.490461 12.956694 3.868927 6.253780 2.781059 1.405579 2.449379 0.000000 3.694421 3.681753 5.120413 7.277146 7.347148 5.184606 14.395236 8.758504 11.585718 9.479651 9.616470 10.877264 10.991094 2.875114 13.113627 4.392613 6.610619 2.410402 2.427008 1.412575 1.411026 0.000000 10.329705 12.832653 10.511011 7.883981 6.573543 8.892127 1.192733 5.199479 2.529247 4.322761 4.996798 2.914285 3.827768 11.321437 1.471904 10.179135 7.712054 11.417816 12.592920 12.651578 13.750699 13.773120 0.000000 5.477683 8.833004 6.704848 4.909474 2.642728 4.695211 5.400092 2.185923 3.439759 1.097657 3.448527 2.169363 3.902633 6.877831 4.754480 6.030435 4.042292 6.690590 8.259154 7.845824 9.254487 9.066116 4.947348 0.000000 6.707803 7.346047 5.098524 2.203016 2.753032 4.192488 7.041543 2.178231 3.457514 3.439820 1.091080 3.923843 2.181292 6.513443 4.720892 5.112653 2.765006 7.207441 7.497601 8.584730 8.836246 9.315399 5.967620 4.350402 0.000000 7.955802 10.982249 8.724620 6.427807 4.597211 6.883005 2.917248 3.443772 2.179886 2.168114 3.928252 1.095464 3.430787 9.212207 2.812138 8.216678 5.917747 9.135324 10.554918 10.311456 11.621474 11.505940 2.547172 2.485288 5.019234 0.000000 8.847308 9.829918 7.566253 4.697416 4.656541 6.549874 5.359473 3.428548 2.179642 3.902238 2.159127 3.429846 1.097273 8.945399 2.727506 7.571616 5.129187 9.521041 9.973042 10.884756 11.293642 11.704751 4.176315 4.999878 2.494539 4.343584 0.000000 3.555697 6.548164 4.477588 3.228976 1.023111 2.421024 7.505492 2.079429 4.768628 2.540284 3.380997 3.945650 4.519523 4.609803 6.283574 3.731768 2.077379 4.587544 5.984080 5.861921 7.036636 6.978163 6.858697 2.305101 3.754136 4.624762 5.488228 0.000000 10.340704 12.153766 9.709664 7.017316 6.259046 8.482922 3.185712 4.856408 2.175918 4.491787 4.175445 3.295068 2.841325 10.934896 1.108361 9.619812 7.142694 11.271845 12.116234 12.602340 13.384896 13.603639 2.097699 5.399353 4.923730 3.562900 2.770277 6.786858 0.000000 10.312632 12.070015 9.872711 7.014322 6.263865 8.436848 3.186417 4.860773 2.176308 4.515513 4.159002 3.325177 2.811603 10.886308 1.108037 9.654594 7.129814 11.206554 12.028213 12.495196 13.257410 13.468864 2.097894 5.431751 4.901942 3.609441 2.714073 6.824975 1.772346 0.000000 2.052491 4.591863 3.225331 3.226666 2.492592 1.023719 9.587176 3.877342 6.689149 4.641682 4.841244 6.020446 6.166917 2.550134 8.215904 2.084351 2.121319 2.617437 3.889250 3.929870 4.888899 4.898523 8.901610 4.410841 4.772254 6.736879 6.976127 2.224423 8.733435 8.596849 0.000000 2.605579 5.291454 5.775744 7.409528 6.768914 5.053564 13.275447 8.123695 10.851824 8.539849 9.226078 9.926884 10.513766 3.469934 12.354781 4.768563 6.444218 2.163626 3.898309 1.092712 3.452541 2.198620 12.803604 7.912995 9.175909 10.383207 11.374825 6.132564 12.915576 12.803877 4.421365 0.000000 5.296389 2.590688 5.005866 7.430532 8.158961 5.835055 15.444153 9.532407 12.337049 10.492267 10.121500 11.849903 11.520949 3.462728 13.847172 4.714103 7.115107 3.873472 2.160039 3.450802 1.092917 2.193937 14.691492 10.280808 9.595621 12.617325 12.068459 8.044774 14.255899 14.108642 5.888400 4.376550 0.000000 4.575067 4.560613 6.187068 8.364899 8.382226 6.257063 15.334672 9.788489 12.603394 10.457056 10.676240 11.854517 12.042344 3.968779 14.128133 5.485785 7.686541 3.406298 3.420325 2.173956 2.173741 1.093680 14.747822 9.992033 10.392814 12.443877 12.769165 7.968381 14.640628 14.482270 5.916809 2.537986 2.532978 0.000000 0.8205757 0.0799780 0.0736288 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 67677 LenC2= 9775 LenP2D= 30981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.64D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1128.84096906729 -1128.14241413688 0.698554930412 -1128.90122140982 -0.758807272940 -1129.24172629627 -0.340504886448 -1129.26717869140 -0.025452395133 -1129.29570017499 -0.028521483592 -1129.29932665220 -0.003626477207 -1129.29984685625 -0.000520204049 -1129.29988903565 -0.000042179404 -1129.29991779566 -0.000028760004 -1129.29989029896 0.000027496696 -1129.29988863320 0.000001665765 -1129.29989090422 -0.000002271025 -1129.29989101787 -0.000000113650 -1129.29989107809 -0.000000060214 -1129.29989108734 -0.000000009251 -1129.29989108780 -0.000000000459 -1129.29989108788 -0.000000000080 -1129.29989108785 0.000000000022 -1129.29989109 19 1.125532652075e+03 -6.064345695581e+03 2.098755717424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 983040000 MDV= 474708466 LenX= 474708466 LenY= 474644521 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99791363e+00 2.57863958e+00 2.11893944e+00 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 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.038488788 0.031356318 -0.014171833 -0.003433210 -0.034685011 0.008632537 0.003987445 -0.021276598 -0.008510817 0.012583865 -0.032458158 -0.008259218 -0.001655735 0.009129054 0.003179990 -0.004634096 0.007028550 0.007860224 0.032573297 0.016049210 -0.063777741 -0.034709771 -0.008833334 -0.005491078 0.005030684 -0.000951044 0.000736738 0.007515755 0.017251849 0.005319209 0.020646789 -0.027414390 -0.006062361 -0.002264990 0.008411489 0.002086550 -0.002005444 -0.000410730 -0.000406545 0.018475351 0.008666185 0.001391945 0.015480674 -0.000844422 0.001796320 0.022248704 -0.015161012 -0.001582993 -0.004663959 0.015299017 0.003314195 -0.060510327 -0.013449762 0.014211221 -0.012679441 0.031109476 -0.005107318 0.004824728 0.019094262 -0.004664785 -0.013162665 -0.009593817 0.003998148 -0.002437880 0.000974143 0.000687951 -0.028849685 -0.016171723 0.063750047 -0.004311006 0.005565032 0.001247217 -0.012561801 0.000079111 -0.000982957 0.004207501 0.004168163 0.001376385 0.003116276 -0.004662277 -0.001139469 0.000210035 0.005273708 0.000749880 0.003900853 -0.005538503 -0.001437469 0.004932923 0.004920445 0.001594169 -0.003940801 0.003203806 -0.000461681 0.001285286 0.005831287 -0.001714803 -0.003561209 -0.004571406 0.001468321 -0.004126931 0.002611083 0.000370020 0.063777741 0.016465941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1129.32878403902 -1129.32912949905 -0.000345460027 -1129.32912970829 -0.000000209244 -1129.32912966749 0.000000040804 -1129.32917164028 -0.000041972797 -1129.32917050407 0.000001136215 -1129.32917198243 -0.000001478357 -1129.32917203946 -0.000000057030 -1129.32917208573 -0.000000046275 -1129.32917208753 -0.000000001797 -1129.32917208779 -0.000000000261 -1129.32917208787 -0.000000000078 -1129.32917208787 0.000000000001 -1129.32917209 13 1.123990148211e+03 -5.992920042004e+03 2.064009499827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 983040000 MDV= 474708466 LenX= 474708466 LenY= 474644521 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -24.319947 -24.297318 -18.764564 -18.759281 -14.064527 -14.061241 -14.022025 -10.057541 -10.042031 -10.035228 -10.030457 -9.972249 -9.971269 -9.959367 -9.958531 -9.957837 -9.953160 -9.949127 -9.937438 -9.926026 -9.922814 -9.921860 -9.915502 -1.146060 -1.131181 -0.995720 -0.971903 -0.893966 -0.863648 -0.845663 -0.832630 -0.795358 -0.744406 -0.735806 -0.721475 -0.694672 -0.679989 -0.637890 -0.605687 -0.595179 -0.583406 -0.559851 -0.548375 -0.535706 -0.525234 -0.503956 -0.494147 -0.480420 -0.472947 -0.463392 -0.452600 -0.446203 -0.440258 -0.430964 -0.417307 -0.411711 -0.408677 -0.403709 -0.400708 -0.392769 -0.385649 -0.383242 -0.376174 -0.370449 -0.355162 -0.350192 -0.343830 -0.340179 -0.338533 -0.322000 -0.307603 -0.302153 -0.299099 -0.284968 -0.270015 -0.258481 -0.256739 -0.244758 -0.242674 -0.221662 -0.209648 -0.107544 -0.074624 -0.064481 -0.056011 -0.036220 -0.021788 -0.016315 -0.011986 -0.003513 0.026235 0.053302 0.064204 0.068388 0.076263 0.081589 0.091945 0.103043 0.109656 0.112833 0.117449 0.118588 0.125852 0.142229 0.150072 0.159611 0.166624 0.168702 0.174260 0.185571 0.190728 0.203997 0.210843 0.219515 0.221533 0.226487 0.228371 0.238603 0.242801 0.243229 0.254353 0.268878 0.272233 0.272858 0.290666 0.297311 0.298777 0.299164 0.303734 0.310259 0.313147 0.318067 0.324327 0.328908 0.333348 0.340664 0.347543 0.352022 0.356642 0.357891 0.362711 0.366851 0.372921 0.377576 0.381597 0.392816 0.393605 0.397080 0.401600 0.411851 0.423879 0.433127 0.439701 0.443095 0.447267 0.469014 0.473336 0.480295 0.481655 0.483239 0.494436 0.496331 0.511124 0.524483 0.528667 0.543790 0.560710 0.576975 0.587032 0.594223 0.607560 0.609984 0.613888 0.620973 0.636084 0.644901 0.664483 0.679195 0.698580 0.710470 0.722316 0.737972 0.746526 0.765281 0.788346 0.797925 0.806086 0.827084 0.836909 0.852546 0.866547 0.884716 0.895549 0.915849 0.916999 0.921973 0.937260 0.944537 0.951434 0.956651 0.964274 0.970571 0.988738 1.003143 1.014799 1.040808 1.049572 1.056037 1.068883 1.075077 1.093086 1.105992 1.123853 1.155227 1.170874 1.193439 1.200548 1.277287 1.292123 1.318546 1.348450 1.370330 1.382824 1.425412 1.469047 1.669360 1.697993 1.861042 1.940128 22.213730 22.290730 22.388087 22.480092 22.493874 22.502249 22.514794 22.536695 22.562206 22.596335 22.604433 22.619204 22.659571 22.709723 22.721064 22.767482 31.439586 31.482513 31.495199 41.528571 41.534929 52.936133 52.977409 37.167898 37.167288 29.116629 29.116858 22.044781 22.044095 22.047828 15.959564 15.957562 15.956588 15.956665 15.956995 15.952694 15.956299 15.956083 15.949119 15.954247 15.954206 15.955867 15.954502 15.954524 15.954596 15.954142 3.671137 3.652220 2.349338 2.616277 2.195029 2.082626 2.198659 1.639591 1.560462 1.665973 1.627137 1.918026 1.603762 1.693040 1.781268 1.737121 1.891130 1.505334 1.708150 1.668987 1.586114 1.915325 1.638862 1.689481 1.655589 1.549843 2.272336 1.405466 1.425482 1.867428 0.954589 1.681867 2.256956 1.483885 2.019117 1.542605 1.586140 1.622025 2.041659 2.181677 1.833352 2.449704 1.583567 1.783045 1.980893 2.389531 1.424867 1.928654 1.459697 1.495527 1.496927 1.556865 2.138680 1.772576 2.268022 1.216830 2.473396 1.612200 1.859030 1.743371 1.777877 1.402081 1.826629 1.801803 2.631629 1.756004 2.209384 1.583933 2.461418 2.118204 1.431098 1.671494 1.575003 1.671218 1.610700 1.899959 1.708745 1.385396 1.455615 1.611805 1.629720 1.645528 2.092942 1.428041 0.989693 1.524526 1.675987 1.445412 1.381457 1.380769 1.726989 1.220205 1.714454 1.285684 1.547537 1.300899 1.722399 1.263565 1.694751 1.827514 1.369291 1.825361 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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 H 1S 2S 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 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S 1.13098 0.86133 1.02414 0.92127 1.20293 1.32718 1.38608 0.40372 0.45758 0.50434 1.13100 0.86128 1.02993 0.91522 1.43424 1.09293 1.38599 0.48897 0.32544 0.49106 1.13257 0.85909 0.98316 0.85914 1.32829 1.03892 0.99532 0.42359 0.21993 0.31977 1.13253 0.85914 0.97831 0.85573 1.30682 1.03566 1.03539 0.41737 0.21056 0.37460 1.15912 0.83116 0.82095 0.74770 0.96908 0.99050 1.16638 0.15540 0.18071 0.46653 1.15917 0.83108 0.82525 0.74224 0.96323 1.01112 1.14207 0.15487 0.21392 0.45217 1.16044 0.82961 0.95342 0.75235 0.88306 0.99663 0.82856 0.20705 0.18019 0.22618 1.17439 0.81410 0.76580 0.30982 0.80446 0.95283 0.81361 -0.10027 -0.21503 0.18350 1.17438 0.81403 0.75332 0.39971 0.86543 0.92091 0.79769 -0.11516 -0.23833 0.19824 1.17433 0.81409 0.74591 0.55807 0.92147 0.90943 0.79869 0.15164 0.12368 0.26174 1.17434 0.81405 0.75077 0.56168 0.92991 0.92805 0.76885 0.05401 0.13600 0.22497 1.17438 0.81401 0.75134 0.56857 0.92183 0.92842 0.76541 0.07533 0.13968 0.22842 1.17438 0.81403 0.74929 0.57364 0.92188 0.92469 0.76920 0.05572 0.12940 0.24693 1.17426 0.81394 0.74453 0.49612 0.90620 0.89387 0.83722 0.02502 -0.05580 0.25600 1.17420 0.81420 0.72635 0.67989 0.88283 0.87114 0.95842 0.08836 0.13186 0.19910 1.17451 0.81406 0.78814 0.24006 0.86510 0.85023 0.77517 0.08062 0.06464 0.13244 1.17446 0.81436 0.79049 0.14582 0.83783 0.86305 0.79071 0.10621 0.04363 0.14867 1.17453 0.81381 0.77888 0.35038 0.76450 0.87633 0.84051 -0.01257 -0.06294 0.19042 1.17452 0.81382 0.78009 0.34466 0.96017 0.69396 0.82752 -0.04812 0.02956 0.16682 1.17432 0.81414 0.74955 0.54717 0.89217 0.95025 0.79713 0.04681 0.16806 0.23568 1.17433 0.81414 0.75108 0.54972 0.92080 0.92213 0.79365 0.13974 0.07270 0.24258 1.17443 0.81416 0.75980 0.51340 0.93436 0.91596 0.74834 0.09073 -0.02488 0.21998 1.17466 0.81375 0.78659 0.33697 0.82669 0.89846 0.77615 0.19462 0.13488 0.21470 0.51499 0.26141 0.50523 0.18620 0.51298 0.23294 0.51519 0.25218 0.49538 0.19604 0.50144 0.23326 0.50174 0.23496 0.48797 0.17653 0.50753 0.22499 0.50748 0.22291 0.51276 0.23788 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 F F O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.219571 -0.156050 -0.159757 -0.206133 -0.487520 -0.495123 -0.017508 0.496782 0.429765 -0.459067 -0.342630 -0.367381 -0.359144 -0.091349 -0.526340 0.215023 0.284763 0.286145 0.256995 -0.375294 -0.380868 -0.146275 -0.157471 0.223600 0.308569 0.254078 0.232628 0.308580 0.265298 0.263301 0.335499 0.267478 0.269613 0.249365 0.00000 -1.79379012e+00 1.62082283e+00 5.79267181e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5594 4.1197 1.4724 6.3188 -122.4151 -139.8831 -134.2389 -44.1515 -3.6496 -4.0730 9.7639 -7.7041 -2.0598 -44.1515 -3.6496 -4.0730 -560.9383 -6.2254 -44.7231 -37.3501 -149.9574 23.4210 1.1056 -14.2666 -11.1514 -10.8908 -16863.7707 -1467.9712 -243.4574 -2389.7134 -382.6315 -403.9195 -6.8044 -229.1835 11.5510 -3200.0504 -2782.6504 -297.0987 -98.1734 -105.3553 -44.7851 0 -1129.3291721 5.187E-9 3.25E-5 7.2592388,-5.7278055,-1.5314334,-32.8255635,-2.713402,-3.0281598 C01 [X(C16H11F2N3O2)] -1.7937901 1.6208228 0.5792672 @ -0.000026521 -0.000012456 0.000004295 0.000019424 -0.000028743 0.000000527 -0.000002748 -0.000007281 -0.000021634 0.000038235 -0.000019840 0.000008009 0.000008631 0.000007336 0.000014650 -0.000016113 -0.000026252 0.000012335 0.000024797 0.000068043 -0.000002528 0.000009274 0.000059602 -0.000021257 0.000056934 0.000172966 -0.000017439 -0.000076760 -0.000025770 -0.000013539 -0.000007633 -0.000015442 0.000009034 0.000047779 -0.000065006 0.000026926 -0.000043028 -0.000086683 0.000012393 -0.000089468 0.000001574 0.000037005 -0.000026780 0.000006890 0.000020142 0.000070960 -0.000012992 0.000000290 0.000004063 0.000006465 -0.000020691 0.000050386 0.000041901 -0.000036623 -0.000003401 0.000038735 0.000008175 -0.000005099 0.000002818 -0.000005482 0.000001608 -0.000026099 0.000001242 0.000008051 0.000013560 0.000002137 -0.000024188 -0.000087360 -0.000019042 0.000003002 0.000008533 -0.000004701 -0.000001993 -0.000017005 -0.000002536 0.000008954 0.000005229 -0.000003084 0.000002149 -0.000002538 0.000001792 -0.000001615 0.000010014 0.000003569 0.000020320 -0.000007354 -0.000009352 -0.000017916 -0.000009529 0.000002871 -0.000006515 -0.000002855 0.000011123 -0.000009475 0.000004283 0.000000687 -0.000009899 0.000006271 0.000002758 -0.000005416 -0.000001014 -0.000002051 304.18690639999977 AuxInfo=1/0/N:22,20,21,12,13,10,11,15,23,9,8,18,19,14,16,17,1,2,7,5,6,3,4/E:(2,3)(4,5)(6,7)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,22.1,23.1/rA:34FFO1O1NNN1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;s5;;s8;s8;s9s10;s9s11;;s9;s3s6s14;s4s5s6;s1s14;s2s14;s18;s19;s20s21;s7s15;s10;s11;s12;s13;s5;s15;s15;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000176512 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H11F2N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.18690639999977 0 1 AuxInfo=1/0/N:22,20,21,12,13,10,11,15,23,9,8,18,19,14,16,17,1,2,7,5,6,3,4/E:(2,3)(4,5)(6,7)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,22.1,23.1/rA:34FFO1O1NNN1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;s5;;s8;s8;s9s10;s9s11;;s9;s3s6s14;s4s5s6;s1s14;s2s14;s18;s19;s20s21;s7s15;s10;s11;s12;s13;s5;s15;s15;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6095.inp" -scrdir="/scratch/" chk=000176512-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 000176512 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 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000034 0.108343 0.020287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.977640e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1675.5912340965 252 596 252 81 81 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.18690639999977 AuxInfo=1/0/N:22,20,21,12,13,10,11,15,23,9,8,18,19,14,16,17,1,2,7,5,6,3,4/E:(2,3)(4,5)(6,7)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,22.1,23.1/rA:34FFO1O1NNN1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;s5;;s8;s8;s9s10;s9s11;;s9;s3s6s14;s4s5s6;s1s14;s2s14;s18;s19;s20s21;s7s15;s10;s11;s12;s13;s5;s15;s15;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.861219 0.000000 4.108962 2.781777 0.000000 5.113136 5.161953 2.949551 0.000000 4.204674 6.393226 4.198142 2.360752 0.000000 2.756047 4.139433 2.351109 2.377213 2.331497 0.000000 10.868644 13.697813 11.395285 8.862868 7.354430 9.672594 0.000000 5.560736 7.663959 5.388752 2.999757 1.424323 3.711219 6.045971 0.000000 8.310169 10.372251 8.049919 5.362688 4.271824 6.543236 3.584790 2.849049 0.000000 6.022517 8.816927 6.580403 4.396767 2.429746 4.721758 4.982912 1.419286 2.450812 0.000000 6.689727 8.013634 5.716092 2.918049 2.503334 4.450610 6.028389 1.420792 2.467719 2.451445 0.000000 7.425659 10.094040 7.808999 5.394519 3.732319 6.054721 3.622719 2.456489 1.414085 1.408684 2.832839 0.000000 7.966580 9.401097 7.096452 4.276292 3.769425 5.839935 4.946981 2.441027 1.416264 2.805011 1.408266 2.432338 0.000000 2.437137 2.429164 2.426225 4.434777 4.758646 2.462037 12.057061 6.162340 9.001890 7.080761 6.886537 8.451832 8.285566 0.000000 9.823592 11.842798 9.512025 6.770310 5.805051 8.068112 2.664636 4.381735 1.533470 3.875260 3.853276 2.587205 2.539832 10.528607 0.000000 2.967735 2.880224 1.252314 2.997129 3.640026 1.409632 10.990407 4.981212 7.780413 6.051818 5.559126 7.368120 6.966295 1.520757 9.291029 0.000000 4.020430 5.138112 2.942512 1.252513 1.401171 1.437920 8.578582 2.533271 5.276546 3.769381 3.055916 4.980443 4.459805 3.835166 6.779653 2.525486 0.000000 1.423275 3.672141 3.660738 5.317993 5.019900 3.018117 12.034962 6.433728 9.258988 7.105887 7.387548 8.510355 8.739746 1.415669 10.789014 2.606624 4.448651 0.000000 3.694142 1.393896 2.978403 5.333310 6.041226 3.709931 13.368105 7.410961 10.219846 8.409012 7.999073 9.757139 9.403843 1.421456 11.732233 2.555151 4.974591 2.382469 0.000000 2.404316 4.199042 4.856006 6.686556 6.362164 4.402366 13.213427 7.761414 10.560907 8.348833 8.750762 9.750825 10.089539 2.497913 12.084030 3.908548 5.834320 1.400650 2.806107 0.000000 4.203859 2.389552 4.348013 6.697790 7.215892 4.912049 14.471434 8.610198 11.435836 9.511860 9.286781 10.885271 10.685949 2.490460 12.956694 3.868926 6.253780 2.781059 1.405579 2.449379 0.000000 3.694420 3.681753 5.120412 7.277146 7.347147 5.184605 14.395235 8.758504 11.585718 9.479651 9.616469 10.877264 10.991094 2.875113 13.113627 4.392612 6.610619 2.410401 2.427008 1.412575 1.411026 0.000000 10.329705 12.832654 10.511012 7.883982 6.573544 8.892127 1.192733 5.199480 2.529247 4.322761 4.996798 2.914285 3.827768 11.321438 1.471904 10.179136 7.712054 11.417816 12.592921 12.651578 13.750699 13.773120 0.000000 5.477683 8.833004 6.704848 4.909473 2.642728 4.695210 5.400092 2.185923 3.439759 1.097657 3.448526 2.169363 3.902633 6.877831 4.754480 6.030435 4.042292 6.690590 8.259154 7.845824 9.254486 9.066115 4.947349 0.000000 6.707803 7.346046 5.098524 2.203016 2.753032 4.192488 7.041543 2.178231 3.457514 3.439820 1.091080 3.923843 2.181293 6.513443 4.720893 5.112653 2.765006 7.207441 7.497601 8.584729 8.836245 9.315399 5.967621 4.350402 0.000000 7.955802 10.982249 8.724620 6.427806 4.597211 6.883005 2.917248 3.443772 2.179886 2.168114 3.928251 1.095464 3.430787 9.212208 2.812137 8.216677 5.917747 9.135324 10.554918 10.311455 11.621473 11.505939 2.547172 2.485288 5.019234 0.000000 8.847308 9.829918 7.566253 4.697416 4.656542 6.549874 5.359474 3.428548 2.179643 3.902239 2.159128 3.429846 1.097273 8.945399 2.727506 7.571616 5.129187 9.521041 9.973042 10.884756 11.293642 11.704751 4.176316 4.999878 2.494539 4.343584 0.000000 3.555697 6.548164 4.477589 3.228976 1.023110 2.421024 7.505492 2.079428 4.768628 2.540284 3.380996 3.945649 4.519523 4.609804 6.283574 3.731768 2.077379 4.587544 5.984081 5.861921 7.036636 6.978163 6.858697 2.305101 3.754135 4.624761 5.488228 0.000000 10.340704 12.153766 9.709665 7.017316 6.259047 8.482922 3.185712 4.856408 2.175918 4.491787 4.175445 3.295068 2.841325 10.934896 1.108361 9.619813 7.142694 11.271846 12.116234 12.602340 13.384896 13.603639 2.097700 5.399354 4.923730 3.562900 2.770277 6.786858 0.000000 10.312632 12.070016 9.872712 7.014323 6.263866 8.436849 3.186417 4.860774 2.176308 4.515514 4.159002 3.325177 2.811603 10.886309 1.108037 9.654594 7.129815 11.206555 12.028213 12.495196 13.257410 13.468864 2.097894 5.431751 4.901942 3.609441 2.714074 6.824975 1.772346 0.000000 2.052491 4.591863 3.225331 3.226666 2.492592 1.023719 9.587176 3.877342 6.689150 4.641683 4.841243 6.020446 6.166917 2.550134 8.215904 2.084350 2.121320 2.617437 3.889250 3.929870 4.888898 4.898522 8.901611 4.410841 4.772254 6.736879 6.976128 2.224424 8.733435 8.596850 0.000000 2.605579 5.291454 5.775744 7.409528 6.768915 5.053564 13.275447 8.123696 10.851825 8.539849 9.226078 9.926885 10.513767 3.469934 12.354782 4.768563 6.444218 2.163627 3.898310 1.092712 3.452541 2.198619 12.803605 7.912995 9.175909 10.383208 11.374826 6.132565 12.915577 12.803878 4.421365 0.000000 5.296390 2.590688 5.005866 7.430533 8.158961 5.835056 15.444153 9.532407 12.337049 10.492267 10.121500 11.849903 11.520949 3.462728 13.847173 4.714103 7.115107 3.873472 2.160039 3.450803 1.092918 2.193938 14.691492 10.280808 9.595622 12.617325 12.068460 8.044775 14.255900 14.108642 5.888401 4.376551 0.000000 4.575067 4.560613 6.187068 8.364899 8.382226 6.257063 15.334672 9.788489 12.603394 10.457056 10.676240 11.854517 12.042345 3.968779 14.128133 5.485785 7.686541 3.406298 3.420326 2.173956 2.173742 1.093681 14.747823 9.992032 10.392814 12.443876 12.769165 7.968381 14.640628 14.482270 5.916809 2.537985 2.532978 0.000000 C16H11F2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.18690639999977 AuxInfo=1/0/N:22,20,21,12,13,10,11,15,23,9,8,18,19,14,16,17,1,2,7,5,6,3,4/E:(2,3)(4,5)(6,7)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,22.1,23.1/rA:34FFO1O1NNN1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;s5;;s8;s8;s9s10;s9s11;;s9;s3s6s14;s4s5s6;s1s14;s2s14;s18;s19;s20s21;s7s15;s10;s11;s12;s13;s5;s15;s15;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8205757 0.0799780 0.0736288 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= 67677 LenC2= 9775 LenP2D= 30981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.64D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1128.89587639901 -1128.93032573513 -0.034449336127 -1129.04989950269 -0.119573767558 -1127.94052783456 1.109371668135 -1129.24679572964 -1.306267895087 -1129.20724249158 0.039553238066 -1129.28768951665 -0.080447025070 -1129.32773418675 -0.040044670105 -1129.32880597092 -0.001071784168 -1129.32904535411 -0.000239383192 -1129.32906857290 -0.000023218785 -1129.32916000990 -0.000091437003 -1129.32915918106 0.000000828847 -1129.32916044714 -0.000001266082 -1129.32916048554 -0.000000038406 -1129.32916052950 -0.000000043958 -1129.32916053824 -0.000000008738 -1129.32916053872 -0.000000000482 -1129.32916053873 -0.000000000010 -1129.32916053873 0.000000000003 -1129.32916054 20 1.123990231895e+03 -5.992920245641e+03 2.064009619111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226814. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 6.16D+02 1.16D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.87D+02 2.41D+00. 102 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.47D+00 9.62D-02. 102 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.33D-03 4.34D-03. 92 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 3.35D-07 5.74D-05. 23 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.95D-11 6.09D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 5.01D-15 7.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 526 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.515 -5.753 203.163 -5.199 2.616 88.816 510.941 -35.564 488.076 -12.099 3.643 144.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2557.700S 2017-09-20T20:22:46.000+02:00 -24.31995 -24.29732 -18.76456 -18.75927 -14.06452 -14.06124 -14.02202 -10.05754 -10.04203 -10.03522 -10.03046 -9.97225 -9.97126 -9.95937 -9.95853 -9.95784 -9.95316 -9.94913 -9.93744 -9.92603 -9.92282 -9.92186 -9.91550 -1.14606 -1.13118 -0.99572 -0.97190 -0.89397 -0.86365 -0.84566 -0.83263 -0.79536 -0.74440 -0.73581 -0.72148 -0.69467 -0.67999 -0.63789 -0.60569 -0.59518 -0.58341 -0.55985 -0.54837 -0.53570 -0.52523 -0.50396 -0.49415 -0.48042 -0.47295 -0.46339 -0.45260 -0.44620 -0.44026 -0.43096 -0.41731 -0.41171 -0.40868 -0.40371 -0.40071 -0.39277 -0.38565 -0.38324 -0.37617 -0.37045 -0.35516 -0.35019 -0.34383 -0.34018 -0.33853 -0.32200 -0.30760 -0.30215 -0.29910 -0.28497 -0.27001 -0.25848 -0.25674 -0.24475 -0.24267 -0.22166 -0.20965 -0.10754 -0.07462 -0.06448 -0.05601 -0.03622 -0.02179 -0.01631 -0.01198 -0.00351 0.02624 0.05330 0.06421 0.06839 0.07626 0.08159 0.09195 0.10304 0.10966 0.11283 0.11745 0.11859 0.12585 0.14223 0.15008 0.15961 0.16663 0.16870 0.17426 0.18557 0.19073 0.20400 0.21085 0.21951 0.22153 0.22649 0.22836 0.23859 0.24280 0.24324 0.25435 0.26887 0.27225 0.27288 0.29068 0.29732 0.29878 0.29918 0.30373 0.31026 0.31316 0.31807 0.32433 0.32890 0.33335 0.34068 0.34756 0.35203 0.35665 0.35790 0.36273 0.36685 0.37292 0.37758 0.38160 0.39280 0.39361 0.39709 0.40160 0.41187 0.42388 0.43313 0.43971 0.44309 0.44728 0.46902 0.47334 0.48030 0.48166 0.48324 0.49446 0.49635 0.51113 0.52448 0.52867 0.54380 0.56071 0.57697 0.58704 0.59424 0.60756 0.60999 0.61389 0.62098 0.63609 0.64492 0.66449 0.67920 0.69858 0.71047 0.72231 0.73797 0.74654 0.76527 0.78836 0.79793 0.80609 0.82708 0.83690 0.85253 0.86655 0.88471 0.89555 0.91585 0.91700 0.92198 0.93726 0.94453 0.95142 0.95664 0.96427 0.97056 0.98873 1.00313 1.01479 1.04082 1.04958 1.05604 1.06889 1.07508 1.09308 1.10597 1.12387 1.15521 1.17087 1.19343 1.20055 1.27729 1.29213 1.31855 1.34846 1.37033 1.38282 1.42542 1.46904 1.66936 1.69800 1.86105 1.94013 22.21373 22.29073 22.38809 22.48010 22.49388 22.50225 22.51480 22.53669 22.56220 22.59634 22.60443 22.61921 22.65957 22.70972 22.72107 22.76748 31.43959 31.48252 31.49520 41.52858 41.53494 52.93613 52.97741 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 F F O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.219572 -0.156052 -0.159762 -0.206147 -0.487567 -0.495104 -0.017514 0.496877 0.429787 -0.459011 -0.342709 -0.367415 -0.359179 -0.091273 -0.526322 0.215019 0.284802 0.286082 0.256957 -0.375322 -0.380834 -0.146272 -0.157460 0.223590 0.308562 0.254089 0.232640 0.308572 0.265286 0.263294 0.335493 0.267489 0.269610 0.249365 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 F F O O N N N C C C C C C C C C C C C C C C C -0.219572 -0.156052 -0.159762 -0.206147 -0.178995 -0.159612 -0.017514 0.496877 0.429787 -0.235421 -0.034147 -0.113326 -0.126538 -0.091273 0.002259 0.215019 0.284802 0.286082 0.256957 -0.107833 -0.111224 0.103094 -0.157460 0.00000 1.74138448e+00 1.62645192e+00 -7.08775869e-01 3.40515018e+02 -5.75319226e+00 2.03163075e+02 -5.19883909e+00 2.61649206e+00 8.88160553e+01 -4.8060 -2.1162 0.0005 0.0010 0.0011 3.4859 10.4079 20.9297 25.3167 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1107 20.8885 25.2024 31.0075 50.9867 65.4850 74.8406 99.9021 122.8231 132.8179 172.6763 173.8907 229.2206 232.2152 256.1263 293.1954 295.5774 324.7144 343.6102 361.0023 375.9560 384.1190 409.0245 443.6941 475.3699 495.0643 511.6986 515.1794 559.1643 573.0614 573.8626 587.5403 619.2884 631.2669 660.0162 677.4590 707.5949 714.1059 750.7732 757.8880 776.8187 802.3373 823.2134 836.8838 848.8237 881.9872 890.8397 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