Gaussian 09 GINC-KIMIK2032 CBGUSER 000148940 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17059999999992 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,8,5,10,11,3,4,6,12,9,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.3/rA:33OCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s6;;s7s9;s8s9;s9;s12;s12;s13;s14;s15s16;s2;s3;s3;s4;s4;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18884.inp" -scrdir="/scratch/" chk=000148940.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 000148940 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 16 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 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 2 4 3 4 18 5 19 20 21 22 6 23 24 7 8 10 25 11 26 10 11 12 27 28 13 14 15 29 16 30 17 31 17 32 33 1.4265 1.4335 1.4977 1.4926 1.0808 1.5352 1.0981 1.0972 1.0823 1.0822 1.4913 1.0982 1.098 1.395 1.395 1.3948 1.0869 1.3949 1.0869 1.3948 1.395 1.4468 1.0875 1.0875 1.3949 1.3949 1.3948 1.0875 1.3949 1.0874 1.3948 1.0862 1.3948 1.0861 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 A55 A56 A57 A58 1 1 3 3 4 2 2 2 5 5 19 1 1 2 2 21 3 3 3 6 6 23 5 5 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 3 18 4 18 18 5 19 20 19 20 20 21 22 21 22 22 6 23 24 23 24 24 7 8 8 10 25 25 11 26 26 11 12 12 9 27 27 9 28 28 13 14 14 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 114.0256 118.48 120.6583 114.1883 119.2427 112.244 110.3809 108.3634 109.5287 109.8659 106.276 117.4415 117.5524 118.1752 119.0172 114.8139 112.3382 109.7128 109.8 109.8378 109.861 105.0359 120.021 119.9843 119.9947 120.0015 120.6926 119.3059 119.9965 120.6959 119.3075 119.9952 120.0205 119.9843 120.0077 119.0534 120.9389 120.0044 119.0489 120.9467 119.9966 120.0106 119.9928 120.0113 120.9472 119.0415 119.9953 120.9558 119.0489 119.9936 120.0121 119.9943 120.0043 120.0094 119.9863 120.0027 119.9977 119.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 1 1 1 4 4 4 18 18 18 3 3 18 18 2 2 2 19 19 19 20 20 20 3 3 23 23 24 24 5 5 8 8 5 5 7 7 6 6 25 25 6 6 26 26 11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 19 20 5 19 20 5 19 20 21 22 21 22 6 23 24 6 23 24 6 23 24 7 8 7 8 7 8 10 25 10 25 11 26 11 26 9 27 9 27 9 28 9 28 7 27 7 27 8 28 8 28 13 14 13 14 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 149.9976 27.5029 -88.4954 83.3046 -39.19 -155.1884 -69.4184 168.087 52.0886 -152.3254 -5.022 -0.9531 146.3503 178.6499 56.1729 -58.7809 -58.3741 179.1488 64.195 58.007 -64.47 -179.4238 -90.0075 90.0051 32.3988 -147.5885 147.4578 -32.5296 -179.9794 0.1254 0.008 -179.8872 179.9853 -0.1434 -0.002 179.8693 -0.0101 -179.9702 179.8866 -0.0736 -0.0018 179.955 -179.8749 0.0819 0.0063 179.9657 -179.9672 -0.0078 -0.0003 -179.9563 179.9732 0.0172 -89.9673 89.9939 90.0593 -89.9795 179.9791 -0.0268 0.0179 -179.988 -179.9789 0.0278 -0.0177 179.989 -0.0038 179.9976 -179.998 0.0035 0.0034 -179.9917 179.9968 0.0017 -0.0105 -179.9939 179.988 0.0047 0.0107 179.9941 -179.9942 -0.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 7764 LenP2D= 25516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.83D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00286 0.00632 0.00721 0.01616 0.01931 0.01947 0.02020 0.02138 0.02151 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02159 0.02167 0.02175 0.02372 0.03405 0.03811 0.04167 0.04881 0.05179 0.05601 0.08253 0.08986 0.11682 0.12407 0.12770 0.13864 0.14594 0.15693 0.15905 0.15981 0.15991 0.15993 0.15999 0.15999 0.16001 0.16038 0.16456 0.19127 0.21194 0.21660 0.21994 0.22001 0.22062 0.22734 0.23404 0.23738 0.24614 0.24938 0.24996 0.25387 0.27714 0.29343 0.31980 0.33432 0.33469 0.33894 0.33935 0.34004 0.34461 0.35097 0.35102 0.35109 0.35160 0.35181 0.35245 0.35261 0.35280 0.35393 0.35452 0.35871 0.36396 0.38260 0.42092 0.42156 0.42597 0.42986 0.46363 0.46465 0.46469 0.46484 0.46488 0.46494 0.48924 0.49182 RFO step: Lambda=-6.45700447D-08. 1 2 0.00082596 0.00000048 0.00000031 0.00000004 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 A57 A58 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 D75 D76 D77 D78 D79 D80 2.86155 2.85359 2.86566 2.83310 2.07993 2.94409 2.09029 2.09166 2.07337 2.07547 2.87395 2.09357 2.09259 2.68008 2.68059 2.66406 2.07377 2.66377 2.07379 2.68727 2.68758 2.81855 2.07112 2.07123 2.68867 2.68863 2.66660 2.07111 2.66659 2.07107 2.67266 2.07098 2.67281 2.07098 2.07039 2.03442 1.96573 2.12664 2.01990 2.04885 1.94718 1.91025 1.91229 1.91860 1.91145 1.86211 2.00680 1.99958 2.09498 2.07583 2.01915 1.95853 1.90000 1.89623 1.91958 1.92244 1.86444 2.11460 2.11224 2.05576 2.11503 2.08373 2.08442 2.11519 2.08389 2.08399 2.05238 2.11534 2.11546 2.11412 2.08299 2.08570 2.11389 2.08336 2.08534 2.11191 2.11151 2.05977 2.11245 2.08581 2.08447 2.11247 2.08540 2.08483 2.09950 2.08916 2.09447 2.09946 2.08916 2.09451 2.08272 2.10030 2.10016 2.84979 0.72247 -1.31371 1.63088 -0.49644 -2.53262 -1.06101 3.09486 1.05868 -2.65351 0.01852 0.03133 2.70335 3.11714 0.98818 -1.03609 -1.04355 3.11067 1.08641 0.99697 -1.13199 3.12693 -1.57696 1.52715 0.54081 -2.63827 2.59126 -0.58781 3.10374 -0.03222 -0.00155 -3.13750 -3.10519 0.05300 0.00014 -3.12485 0.00122 -3.11054 3.13717 0.02541 0.00163 -3.10293 3.12662 0.02206 0.00053 3.11225 3.13844 -0.03303 -0.00194 3.10258 -3.13984 -0.03533 -0.57885 2.56193 2.55892 -0.58349 3.13928 -0.03514 -0.00153 3.10724 3.14146 -0.03400 -0.00092 3.10680 0.00251 3.13299 -3.10628 0.02420 0.00240 3.13276 -3.10533 0.02504 -0.00101 3.14053 -3.13146 0.01008 -0.00141 3.14023 -3.13175 0.00989 -0.00003 0.00000 0.00007 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00007 -0.00012 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00013 0.00008 -0.00001 -0.00008 -0.00003 0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00006 0.00011 -0.00001 -0.00007 -0.00002 -0.00001 0.00001 0.00001 0.00004 0.00001 -0.00006 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00036 0.00037 0.00036 0.00041 0.00042 0.00041 0.00047 0.00048 0.00047 -0.00006 -0.00030 -0.00011 -0.00035 0.00004 -0.00001 0.00005 0.00007 0.00002 0.00008 0.00005 0.00000 0.00007 0.00002 0.00016 0.00005 0.00020 0.00001 0.00015 0.00012 0.00012 -0.00002 -0.00003 -0.00012 -0.00011 0.00002 0.00003 0.00001 0.00005 0.00002 0.00005 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00012 0.00017 0.00015 0.00020 0.00002 0.00001 -0.00002 -0.00004 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 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0.00006 0.00004 -0.00010 0.00005 0.00004 -0.00009 0.00005 0.00004 -0.00009 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00009 0.00006 0.00002 -0.00009 0.00007 -0.00005 0.00002 0.00003 0.00126 0.00129 0.00117 0.00117 0.00121 0.00108 0.00153 0.00157 0.00144 -0.00049 0.00000 -0.00084 -0.00034 -0.00036 -0.00038 -0.00036 -0.00012 -0.00015 -0.00013 -0.00034 -0.00037 -0.00035 -0.00159 -0.00145 -0.00170 -0.00155 -0.00132 -0.00118 0.00002 -0.00015 -0.00012 -0.00029 0.00006 0.00006 0.00020 0.00020 -0.00006 -0.00013 0.00011 0.00004 -0.00011 -0.00026 -0.00010 -0.00025 0.00016 0.00023 0.00031 0.00038 -0.00007 0.00008 -0.00023 -0.00008 0.00017 0.00021 0.00033 0.00037 0.00003 0.00010 0.00000 0.00007 0.00001 0.00011 0.00005 0.00015 -0.00003 0.00005 -0.00010 -0.00002 -0.00006 0.00005 -0.00016 -0.00005 0.00002 0.00002 -0.00006 -0.00006 0.00003 0.00003 -0.00008 -0.00008 2.86128 2.85362 2.86585 2.83318 2.08003 2.94417 2.09028 2.09170 2.07344 2.07546 2.87402 2.09355 2.09258 2.68009 2.68065 2.66413 2.07378 2.66382 2.07380 2.68723 2.68756 2.81858 2.07116 2.07127 2.68866 2.68859 2.66663 2.07115 2.66664 2.07112 2.67269 2.07099 2.67283 2.07099 2.07041 2.03437 1.96601 2.12680 2.01980 2.04866 1.94728 1.91050 1.91229 1.91839 1.91132 1.86210 2.00658 1.99947 2.09508 2.07566 2.01941 1.95841 1.89990 1.89597 1.91972 1.92264 1.86458 2.11466 2.11229 2.05566 2.11508 2.08376 2.08433 2.11524 2.08393 2.08390 2.05236 2.11535 2.11547 2.11413 2.08298 2.08570 2.11390 2.08337 2.08533 2.11194 2.11148 2.05976 2.11245 2.08580 2.08448 2.11248 2.08539 2.08483 2.09953 2.08907 2.09453 2.09948 2.08907 2.09458 2.08267 2.10032 2.10019 2.85105 0.72377 -1.31254 1.63205 -0.49523 -2.53154 -1.05947 3.09643 1.06012 -2.65400 0.01852 0.03049 2.70301 3.11678 0.98780 -1.03645 -1.04368 3.11052 1.08628 0.99663 -1.13236 3.12658 -1.57855 1.52570 0.53911 -2.63983 2.58994 -0.58899 3.10375 -0.03236 -0.00167 -3.13778 -3.10513 0.05306 0.00034 -3.12465 0.00116 -3.11067 3.13728 0.02545 0.00152 -3.10318 3.12651 0.02181 0.00069 3.11247 3.13875 -0.03265 -0.00201 3.10265 -3.14007 -0.03541 -0.57868 2.56214 2.55925 -0.58312 3.13931 -0.03504 -0.00153 3.10731 3.14148 -0.03389 -0.00087 3.10695 0.00248 3.13304 -3.10638 0.02418 0.00233 3.13281 -3.10549 0.02499 -0.00100 3.14055 -3.13152 0.01002 -0.00138 3.14026 -3.13183 0.00981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.004436 0.000826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.477536e-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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 2 4 3 4 18 5 19 20 21 22 6 23 24 7 8 10 25 11 26 10 11 12 27 28 13 14 15 29 16 30 17 31 17 32 33 1.5143 1.5101 1.5164 1.4992 1.1007 1.5579 1.1061 1.1069 1.0972 1.0983 1.5208 1.1079 1.1074 1.4182 1.4185 1.4098 1.0974 1.4096 1.0974 1.422 1.4222 1.4915 1.096 1.096 1.4228 1.4228 1.4111 1.096 1.4111 1.096 1.4143 1.0959 1.4144 1.0959 1.0956 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 3 3 4 2 2 2 5 5 19 1 1 2 2 21 3 3 3 6 6 23 5 5 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 3 18 4 18 18 5 19 20 19 20 20 21 22 21 22 22 6 23 24 23 24 24 7 8 8 10 25 25 11 26 26 11 12 12 9 27 27 9 28 28 13 14 14 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 116.5637 112.6279 121.8474 115.7316 117.3906 111.5653 109.4495 109.5662 109.9279 109.5179 106.6912 114.9813 114.5672 120.0338 118.9362 115.6886 112.2154 108.8618 108.646 109.9838 110.1476 106.8244 121.1576 121.0227 117.7864 121.1822 119.3887 119.4284 121.1915 119.3981 119.4036 117.5927 121.1998 121.2072 121.1299 119.3466 119.5017 121.1172 119.3679 119.4812 121.0032 120.9805 118.0162 121.0343 119.5081 119.4311 121.0354 119.4844 119.452 120.2924 119.7002 120.0044 120.2902 119.7 120.0066 119.3313 120.3382 120.3305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 1 1 1 4 4 4 18 18 18 3 3 18 18 2 2 2 19 19 19 20 20 20 3 3 23 23 24 24 5 5 8 8 5 5 7 7 6 6 25 25 6 6 26 26 11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 19 20 5 19 20 5 19 20 21 22 21 22 6 23 24 6 23 24 6 23 24 7 8 7 8 7 8 10 25 10 25 11 26 11 26 9 27 9 27 9 28 9 28 7 27 7 27 8 28 8 28 13 14 13 14 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 163.2812 41.3948 -75.27 93.4424 -28.4439 -145.1087 -60.7912 177.3224 60.6576 -152.0347 1.061 1.795 154.8906 178.599 56.6185 -59.3633 -59.7913 178.2283 62.2464 57.1221 -64.8583 179.1599 -90.3529 87.4993 30.986 -151.1618 148.4685 -33.6793 177.831 -1.8459 -0.0886 -179.7654 -177.9145 3.0369 0.0079 -179.0406 0.0699 -178.2208 179.7466 1.4559 0.0934 -177.7845 179.1419 1.264 0.0306 178.3187 179.8193 -1.8927 -0.111 177.7645 -179.8997 -2.0241 -33.1658 146.7877 146.6152 -33.4313 179.8673 -2.0135 -0.0876 178.0316 179.9926 -1.9483 -0.0525 178.0065 0.1438 179.5073 -177.9769 1.3867 0.1372 179.4942 -177.9224 1.4345 -0.058 179.9392 -179.4196 0.5776 -0.0808 179.9219 -179.4358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:17,15,16,13,14,7,8,5,10,11,3,4,6,12,9,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.3/rA:33OCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s6;;s7s9;s8s9;s9;s12;s12;s13;s14;s15s16;s2;s3;s3;s4;s4;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.426537 0.000000 2.453116 1.497679 0.000000 1.433490 1.492577 2.598185 0.000000 3.741240 2.518031 1.535162 3.362616 0.000000 4.920095 3.843281 2.514173 4.699909 1.491324 0.000000 5.784637 4.650250 3.341236 5.751528 2.500382 1.395028 0.000000 5.520682 4.666551 3.340701 5.211232 2.499881 1.394982 2.416155 0.000000 7.433393 6.518283 5.067886 7.362319 4.281228 2.789904 2.415959 2.416167 0.000000 6.998897 5.956685 4.565545 7.009665 3.781980 2.416071 1.394789 2.789834 1.394811 0.000000 6.782411 5.969465 4.565177 6.573697 3.781708 2.416067 2.789761 1.394902 1.394985 2.415977 0.000000 8.802415 7.936614 6.469356 8.774112 5.728037 4.236713 3.739703 3.739620 1.446810 2.461307 2.461009 0.000000 9.863670 8.902604 7.485695 9.693336 6.538269 5.080116 4.568135 4.568460 2.461098 3.315634 3.315977 1.394912 0.000000 9.220456 8.508933 7.012166 9.374853 6.537969 5.079779 4.568120 4.567919 2.461238 3.316002 3.315527 1.394873 2.415937 0.000000 11.163916 10.243664 8.805388 11.037918 7.913293 6.443486 5.884943 5.885243 3.739656 4.568055 4.568331 2.416130 1.394836 2.789852 0.000000 10.599953 9.903496 8.406569 10.759363 7.913080 6.443241 5.884941 5.884834 3.739709 4.568303 4.567988 2.415987 2.789545 1.394934 2.415922 0.000000 11.496311 10.693128 9.211475 11.521101 8.517822 7.026498 6.443174 6.443242 4.236595 5.079844 5.079786 2.789785 2.415801 2.416073 1.394782 1.394846 0.000000 2.161835 1.080792 2.176608 2.229796 2.892201 4.248986 4.820481 5.282872 6.937341 6.186449 6.553185 8.357714 9.267515 8.981760 10.617956 10.369533 11.115767 0.000000 2.536557 2.143471 1.098133 2.763217 2.165566 2.751896 3.746844 3.126862 4.991231 4.765261 4.294934 6.327001 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13259 0.85905 0.97140 0.93753 1.24396 1.03878 1.08932 0.39626 0.29460 0.29058 1.17431 0.81407 0.76615 0.48089 0.88044 0.80493 0.92186 0.02860 0.06770 0.09278 1.17425 0.81415 0.73167 0.60990 0.86542 0.88736 0.93626 0.06010 0.13355 0.23343 1.17427 0.81428 0.76375 0.58173 0.95695 0.79576 0.89329 0.17702 0.10868 0.11247 1.17420 0.81413 0.72229 0.68280 0.87972 0.88800 0.93459 0.09697 0.14439 0.26624 1.17435 0.81393 0.75805 0.36300 0.91264 0.77656 0.91995 -0.16567 0.16108 -0.24549 1.17435 0.81399 0.75118 0.53694 0.92813 0.78194 0.92688 0.09442 0.24907 0.16136 1.17435 0.81399 0.75124 0.53646 0.92929 0.78039 0.92705 0.11493 0.23810 0.15317 1.17427 0.81381 0.75550 0.41040 0.92611 0.79474 0.92302 -0.12926 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-1.3541 -1.9684 3.3225 -14.4588 2.3727 0.5010 139.4579 -4.4632 1.4215 44.7348 86.5187 -21.4214 -21.7499 2.1401 2.9968 -11.0647 -8538.1841 -512.8510 -398.9249 -555.1042 98.2141 -21.1305 -12.5262 -2.9452 13.7811 -1561.0398 -1491.7707 -164.1586 -12.6545 -2.2713 11.2139 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 0 208.17059999999992 AuxInfo=1/0/N:17,15,16,13,14,7,8,5,10,11,3,4,6,12,9,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.3/rA:33OCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s6;;s7s9;s8s9;s9;s12;s12;s13;s14;s15s16;s2;s3;s3;s4;s4;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.514267 0.000000 2.578056 1.516441 0.000000 1.510053 1.499211 2.635612 0.000000 3.917237 2.542348 1.557945 3.498282 0.000000 5.117751 3.896038 2.555733 4.842430 1.520827 0.000000 5.953599 4.738066 3.414836 5.913279 2.560513 1.418235 0.000000 5.778279 4.735531 3.387600 5.370686 2.559046 1.418506 2.428834 0.000000 7.673567 6.638979 5.167237 7.553471 4.399559 2.879239 2.466264 2.466118 0.000000 7.172777 6.049349 4.640364 7.170954 3.860026 2.463577 1.409762 2.809854 1.422043 0.000000 7.028314 6.047727 4.620843 6.730111 3.859051 2.463794 2.810116 1.409608 1.422205 2.432774 0.000000 9.075057 8.097799 6.608856 8.999634 5.891029 4.370750 3.835344 3.835285 1.491513 2.538557 2.538789 0.000000 10.081839 9.016913 7.564053 10.027425 6.739241 5.246406 4.425075 4.953381 2.536741 3.041542 3.770052 1.422783 0.000000 9.610294 8.786028 7.283369 9.549120 6.730711 5.247753 4.954487 4.426414 2.536438 3.770261 3.042556 1.422762 2.439315 0.000000 11.402108 10.382881 8.912730 11.373770 8.130433 6.627315 5.822745 6.234571 3.834811 4.426669 4.956712 2.466916 1.411107 2.818973 0.000000 10.987575 10.183207 8.675998 10.954205 8.123367 6.628379 6.235239 5.823982 3.834611 4.956564 4.427706 2.466905 2.818982 1.411100 2.441433 0.000000 11.821732 10.917542 9.414413 11.802112 8.748999 7.228773 6.608351 6.608719 4.349536 5.229385 5.230090 2.858023 2.450481 2.450518 1.414312 1.414391 0.000000 2.187907 1.100653 2.227175 2.230998 2.875663 4.285042 4.914448 5.334687 7.067806 6.293973 6.628042 8.534939 9.319098 9.357553 10.707979 10.741872 11.363680 0.000000 2.714091 2.154108 1.106134 2.744791 2.196691 2.808960 3.835025 3.177056 5.097907 4.854733 4.353602 6.472761 7.579992 6.942273 8.869559 8.331071 9.208818 3.117525 0.000000 2.963011 2.156146 1.106859 3.472922 2.191939 2.782039 3.191629 3.767058 5.059193 4.349917 4.789502 6.432516 7.302463 7.152732 8.626209 8.500475 9.167196 2.578853 1.775376 0.000000 2.209858 2.257880 3.582882 1.097180 4.241738 5.677988 6.728515 6.251783 8.466038 8.036360 7.641172 9.931203 10.914460 10.528268 12.279838 11.937660 12.755688 2.555046 3.815991 4.389433 0.000000 2.205801 2.246600 2.849661 1.098290 3.607845 4.760933 5.981826 4.995162 7.300846 7.126533 6.320120 8.700745 9.824695 9.116974 11.130461 10.510509 11.447896 3.164836 2.556847 3.802187 1.858696 0.000000 4.243644 2.753028 2.184158 3.875851 1.107868 2.166082 2.706346 3.420333 4.900606 4.096573 4.600166 6.367250 7.022449 7.364634 8.432894 8.720183 9.200016 2.637318 3.101328 2.546271 4.423830 4.241469 0.000000 4.089507 2.771190 2.180958 3.264702 1.107351 2.167780 3.413673 2.718366 4.902486 4.595986 4.104940 6.369186 7.274302 7.119958 8.644546 8.514645 9.202207 3.191914 2.530931 3.095937 3.888366 3.191243 1.778698 0.000000 5.863577 4.616249 3.496208 5.944844 2.765499 2.177881 1.097391 3.426818 3.453498 2.170702 3.907458 4.708076 5.087743 5.893914 6.459802 7.113145 7.362965 4.561495 4.170753 3.087179 6.677032 6.210067 2.503876 3.740737 0.000000 5.551710 4.618375 3.457358 4.946529 2.763528 2.178235 3.426800 1.097401 3.453224 3.907132 2.170303 4.707870 5.891389 5.090553 7.111350 6.462335 7.363416 5.342902 3.038769 4.094793 5.794487 4.391171 3.750527 2.521319 4.339060 0.000000 7.902939 6.794982 5.436068 8.017030 4.727702 3.448319 2.168660 3.905487 2.181377 1.095990 3.430637 2.753526 2.773858 4.059035 4.064732 5.031731 5.041715 6.929271 5.737022 4.982745 8.863894 8.058251 4.792005 5.541445 2.486203 5.002851 0.000000 7.691936 6.807323 5.424579 7.317168 4.727063 3.448648 3.905636 2.168802 2.181349 3.430413 1.096048 2.753534 4.057662 2.776432 5.031074 4.067042 5.042638 7.474461 4.993894 5.680896 8.225675 6.766706 5.542967 4.797416 5.002994 2.485995 4.344192 0.000000 9.942959 8.783936 7.397419 9.875772 6.469085 5.053996 4.061760 5.023767 2.750365 2.772867 4.054733 2.182109 1.095985 3.435655 2.170780 3.914568 3.438641 8.961845 7.572077 7.109455 10.703704 9.777990 6.584499 7.048445 4.553460 6.024822 2.292119 4.551837 0.000000 9.056962 8.346138 6.864951 8.986451 6.452454 5.056083 5.025345 4.063929 2.749433 4.054930 2.774082 2.181816 3.435475 1.095965 3.914527 2.170984 3.438806 9.022356 6.377768 6.811354 9.988524 8.467571 7.218557 6.770192 6.028832 4.558849 4.553841 2.297153 4.346781 0.000000 12.200839 11.131264 9.690983 12.181587 8.853781 7.382894 6.463203 7.112349 4.709037 5.092720 5.895845 3.454951 2.173630 3.914844 1.095915 3.436796 2.179789 11.374754 9.733763 9.364211 13.057232 11.996928 9.047760 9.394243 6.976715 8.022969 4.560664 6.032984 2.492740 5.010434 0.000000 11.500329 10.795658 9.298173 11.475653 8.842144 7.384591 7.113495 6.465070 4.708738 5.895884 5.094015 3.454935 3.914855 2.173624 3.436801 1.095917 2.179884 11.429176 8.843852 9.152716 12.479162 10.956204 9.519981 9.182485 8.025899 6.980800 6.034232 4.563983 5.010478 2.493078 4.346076 0.000000 12.887459 12.003251 10.497388 12.882877 9.844591 8.324378 7.687890 7.688348 5.445141 6.300058 6.300843 3.953628 3.444210 3.444194 2.183111 2.183099 1.095605 12.451588 10.275256 10.233367 13.842074 12.514154 10.289649 10.291905 8.416048 8.416654 6.048807 6.049892 4.343228 4.343386 2.515757 2.515745 0.000000 1.8139592 0.1456918 0.1406542 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 9045 NPrTT= 46158 LenC2= 7698 LenP2D= 25139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.42D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -693.263616406126 -693.366328978481 -0.102712572355 -693.512982144317 -0.146653165836 -693.514431961033 -0.001449816716 -693.521117717334 -0.006685756301 -693.521203429050 -0.000085711716 -693.521215341007 -0.000011911957 -693.521220363929 -0.000005022922 -693.521181397095 0.000038966835 -693.521181586217 -0.000000189123 -693.521181606085 -0.000000019867 -693.521181677755 -0.000000071670 -693.521181681945 -0.000000004190 -693.521181682145 -0.000000000200 -693.521181682187 -0.000000000042 -693.521181682190 -0.000000000003 -693.521181682 16 6.911606842940e+02 -3.706992995694e+03 1.275232323626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.79979386e-01 7.73852408e-01 -1.16462361e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 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 1 1 1 1 1 -0.032786479 -0.057670419 0.013911541 0.027287152 0.020149476 -0.001963747 0.006250606 0.002021046 0.000868232 0.003152481 0.029609560 -0.014724102 -0.008168827 0.006539844 0.000423132 -0.012465259 0.005811323 -0.000153700 0.003010151 0.000379064 0.007760079 0.002082889 -0.003065837 -0.007487480 -0.006085144 0.000884957 -0.000119806 -0.003004036 0.002621732 0.012294009 -0.004190365 -0.002754693 -0.011724428 0.007040263 -0.000915355 -0.000110396 0.005060595 0.011734866 -0.002884081 0.001182475 -0.012732699 0.002761797 0.007430798 0.008055227 -0.002171242 0.004515466 -0.009982303 0.002003255 0.013778498 -0.002304846 -0.000110911 -0.009299194 0.004767178 0.010740450 -0.001078342 -0.003407859 -0.004073913 0.004119087 -0.002645292 0.005626147 -0.011237502 0.003126783 -0.000687457 0.004981112 -0.003984052 -0.009613504 -0.002189148 0.003380719 0.005879897 -0.003498618 -0.000378701 -0.006093995 -0.004677921 0.002463620 0.004680123 -0.005164822 0.000330828 -0.004835658 0.005686074 -0.000047351 0.003059187 0.005348569 -0.001443491 -0.003228353 -0.004754516 0.004052827 -0.000662345 -0.005815047 -0.002361118 0.000810588 0.004269699 0.005059310 -0.001336572 0.002440053 -0.006168208 0.001246866 0.006779254 -0.001126136 -0.000083614 0.057670419 0.009857171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.544844294365 -693.544867818119 -0.000023523754 -693.544867616433 0.000000201687 -693.544867999620 -0.000000383187 -693.544868025260 -0.000000025640 -693.544868030768 -0.000000005507 -693.544868030836 -0.000000000068 -693.544868030852 -0.000000000017 -693.544868030875 -0.000000000023 -693.544868031 9 6.899094994016e+02 -3.663957956912e+03 1.254429319870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.769392 -9.956111 -9.948153 -9.918474 -9.917730 -9.917667 -9.909497 -9.907909 -9.907846 -9.907312 -9.907229 -9.907141 -9.906966 -9.906885 -9.906117 -9.906081 -9.906034 -0.957067 -0.790932 -0.772482 -0.730734 -0.696824 -0.680058 -0.672574 -0.657158 -0.609963 -0.591813 -0.561222 -0.550490 -0.534312 -0.528177 -0.515812 -0.476191 -0.450984 -0.439168 -0.426663 -0.422710 -0.410262 -0.396269 -0.393518 -0.378928 -0.376536 -0.371951 -0.368919 -0.362177 -0.341882 -0.333941 -0.326280 -0.315351 -0.312737 -0.309807 -0.302902 -0.295442 -0.290821 -0.266442 -0.245995 -0.229079 -0.227077 -0.211685 -0.199300 -0.062227 -0.043050 -0.036398 -0.010016 0.028800 0.042583 0.080127 0.083192 0.089799 0.097713 0.099966 0.108880 0.112825 0.119924 0.130629 0.131087 0.137117 0.140842 0.145510 0.155964 0.164882 0.167550 0.173168 0.180856 0.183093 0.186680 0.207276 0.214434 0.215587 0.218346 0.225244 0.232410 0.246524 0.257724 0.263703 0.279463 0.280045 0.284219 0.287771 0.301949 0.304399 0.307756 0.317745 0.321639 0.329171 0.337478 0.344667 0.347883 0.350443 0.356657 0.364225 0.370137 0.375054 0.379192 0.382706 0.386572 0.391552 0.394572 0.395779 0.407700 0.410340 0.417682 0.428671 0.436545 0.439607 0.446759 0.455354 0.458125 0.468797 0.474141 0.492390 0.495766 0.517606 0.531155 0.545201 0.551002 0.573576 0.603712 0.610132 0.618196 0.628383 0.638779 0.639576 0.660567 0.684970 0.705576 0.720977 0.748558 0.769010 0.787303 0.794795 0.829540 0.832564 0.855203 0.882009 0.899360 0.922515 0.924265 0.930964 0.954872 0.977273 0.989748 0.996165 1.002768 1.034298 1.041047 1.058994 1.070563 1.083062 1.126139 1.137397 1.162967 1.186487 1.197594 1.210003 1.216344 1.235430 1.257566 1.306548 1.314889 1.378127 1.423126 1.481981 1.484658 1.634055 22.281114 22.409112 22.446959 22.533084 22.553914 22.561940 22.576740 22.602351 22.628609 22.655144 22.671873 22.678443 22.712190 22.722706 22.772141 22.794887 41.494350 29.118481 15.957814 15.957716 15.954550 15.953824 15.955871 15.956976 15.955891 15.955390 15.953773 15.954698 15.956306 15.954576 15.954605 15.956948 15.954464 15.954825 2.310431 1.477082 1.483389 1.468897 1.570241 1.575473 1.624326 1.678846 1.860611 1.559453 1.381093 1.565029 1.489560 1.365672 1.363777 0.993017 1.111669 1.187933 1.221865 1.386793 1.350211 1.340967 1.305857 1.210094 1.272152 1.303825 1.255677 1.155513 1.433252 1.052102 1.424794 1.214767 1.345000 1.329783 1.260780 1.548214 1.383653 1.694897 1.179978 1.131925 1.138119 2.174947 1.366377 1.427460 1.339817 1.398269 1.524666 2.023813 2.011955 1.565331 1.069149 1.104728 1.185885 1.083391 1.465381 1.230826 1.188928 1.345339 1.137627 1.279683 1.245956 1.236813 1.291921 1.476471 1.249496 1.373852 1.414373 1.300272 1.066086 1.190065 1.230308 0.987838 1.117629 1.219934 1.101286 1.353919 1.345051 1.313814 1.396213 1.427470 1.525634 1.390415 1.616849 1.637228 1.558683 1.509633 1.577045 1.590829 1.525279 1.483566 1.609469 1.340783 1.730929 1.558381 1.622405 1.856216 1.826313 1.757989 1.752267 1.603763 1.696719 2.017028 2.330426 1.942029 2.359521 1.817640 1.789146 2.104053 2.126194 1.765815 1.761053 1.958810 2.160069 1.747231 2.035523 1.878924 1.820845 1.972930 2.085065 1.803438 2.312894 2.059873 3.137500 2.525628 3.426010 2.323167 1.980301 2.114515 2.436865 2.031346 2.251450 2.214402 2.568911 2.447551 2.430088 2.475739 2.669015 2.972494 2.876003 2.917482 2.870363 2.975041 2.975545 2.968311 2.953320 3.104551 3.001025 3.036909 2.925205 3.056244 2.901274 2.562412 2.585478 2.646647 2.538039 2.729491 2.528581 2.922435 2.625966 2.779265 2.711896 2.869609 2.689523 2.763943 2.870368 2.922884 2.985624 4.988028 57.411014 57.412684 57.406832 57.412113 57.406711 57.399673 57.408215 57.401989 57.400473 57.387330 57.382450 57.396594 57.396061 57.398574 57.383576 57.378848 105.847647 6.899094994016D+02 PT5147.900S 2017-07-22T14:52:28.000+02:00 Mulliken charges: 1 1 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13276 0.85892 0.97982 0.96172 1.19391 1.11074 0.99594 0.40741 0.36955 0.28755 1.17445 0.81406 0.76417 0.51703 0.86717 0.81970 0.86651 0.01437 0.08476 0.08150 1.17430 0.81418 0.72980 0.62738 0.85227 0.89304 0.92039 0.05812 0.14204 0.21645 1.17440 0.81426 0.76378 0.60874 0.93917 0.86691 0.78957 0.17417 0.16047 0.07852 1.17426 0.81417 0.72030 0.70024 0.86433 0.89096 0.91875 0.09915 0.16932 0.23202 1.17442 0.81398 0.75659 0.40020 0.89711 0.80468 0.87221 -0.14493 0.06013 -0.14687 1.17439 0.81401 0.74956 0.56338 0.91777 0.81517 0.88065 0.09502 0.23982 0.17174 1.17439 0.81401 0.74967 0.56028 0.91939 0.80866 0.88553 0.11961 0.20744 0.17773 1.17436 0.81388 0.75387 0.45768 0.90257 0.81762 0.87950 -0.11072 0.11286 -0.14698 1.17438 0.81399 0.74988 0.56571 0.92178 0.80347 0.88759 0.10433 0.20911 0.16785 1.17438 0.81398 0.74983 0.56666 0.91833 0.80776 0.88668 0.08933 0.23310 0.15964 1.17437 0.81386 0.75522 0.44809 0.90536 0.89448 0.79661 -0.11964 -0.17673 0.16627 1.17438 0.81401 0.75115 0.55896 0.91775 0.90714 0.78701 0.05837 0.19298 0.23704 1.17438 0.81401 0.75120 0.55858 0.92605 0.89814 0.78774 0.10089 0.14636 0.24026 1.17442 0.81413 0.75476 0.52665 0.92197 0.89773 0.78407 0.05246 0.08562 0.22360 1.17442 0.81413 0.75475 0.52693 0.91479 0.90547 0.78347 -0.00015 0.14409 0.21783 1.17442 0.81417 0.75547 0.53087 0.93514 0.88328 0.78338 0.14503 0.02080 0.20006 0.51696 0.25493 0.51095 0.26907 0.51126 0.25536 0.51403 0.26802 0.51343 0.27315 0.51328 0.27820 0.51295 0.26986 0.51626 0.25264 0.51635 0.25347 0.51665 0.24650 0.51664 0.24621 0.51687 0.24545 0.51686 0.24488 0.51621 0.25863 0.51619 0.25855 0.51589 0.25466 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 O 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 H H H H H -0.298311 -0.003706 -0.427957 -0.369991 -0.583500 0.512489 -0.421505 -0.416708 0.345366 -0.398084 -0.399699 0.342107 -0.398795 -0.397617 -0.235408 -0.235718 -0.242610 0.228106 0.219985 0.233380 0.217951 0.213424 0.208521 0.217184 0.231097 0.230171 0.236852 0.237154 0.237681 0.238265 0.225160 0.225269 0.229447 0.00000 3.58595626e-01 6.61300536e-01 -5.56961791e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9115 1.6809 -1.4157 2.3791 -101.3646 -99.1501 -99.4010 -12.9418 11.8712 10.0116 -1.3927 0.8218 0.5709 -12.9418 11.8712 10.0116 160.4102 -7.8500 -6.2374 30.3378 69.3010 -65.3155 -5.7735 0.4347 -2.1318 -4.8350 -9033.5366 -568.6953 -420.9627 -464.9162 576.2491 21.8574 -57.6348 49.4903 -70.4191 -1599.7934 -1635.5399 -158.7126 152.6380 16.8886 18.4181 0 -693.544868 4.565E-9 1.943E-5 -1.0354419,0.6110241,0.4244178,-9.6219377,8.8259798,7.4433999 C01 [X(C16H16O1)] 0.3585956 0.6613005 -0.5569618 @ 0.000017870 0.000026129 0.000002291 -0.000057810 -0.000060851 0.000035995 0.000002228 -0.000008061 -0.000014521 -0.000020774 0.000021642 -0.000077924 0.000036583 0.000023143 -0.000012243 -0.000010880 -0.000017928 0.000030178 -0.000037212 0.000009572 -0.000026794 -0.000022114 -0.000001637 0.000009537 -0.000004873 0.000012776 -0.000003571 0.000043209 -0.000020488 -0.000013182 0.000037073 -0.000001225 0.000006996 0.000004692 -0.000007652 0.000009885 -0.000017524 0.000001560 -0.000011215 -0.000030624 0.000014406 0.000009222 0.000015592 -0.000008979 -0.000007511 0.000027110 0.000003873 0.000010649 0.000001822 -0.000002994 0.000000184 0.000004600 0.000021463 -0.000023650 0.000022476 0.000019704 -0.000002099 0.000028315 0.000004171 0.000012352 -0.000026702 -0.000011773 0.000025539 0.000013302 0.000001287 0.000031908 -0.000014495 -0.000015997 0.000010005 -0.000018537 -0.000005386 0.000006865 0.000003171 -0.000000296 -0.000005975 0.000003893 -0.000001514 0.000001795 0.000009828 0.000008485 -0.000006678 0.000010638 -0.000010472 0.000006500 -0.000007981 0.000002573 0.000000084 -0.000009855 0.000000045 -0.000005619 -0.000002606 0.000003992 -0.000003876 -0.000003930 -0.000000835 0.000004413 0.000003514 0.000001267 0.000000461 208.17059999999992 AuxInfo=1/0/N:17,15,16,13,14,7,8,5,10,11,3,4,6,12,9,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.3/rA:33OCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s6;;s7s9;s8s9;s9;s12;s12;s13;s14;s15s16;s2;s3;s3;s4;s4;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000148940 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,8,5,10,11,3,4,6,12,9,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.3/rA:33OCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s6;;s7s9;s8s9;s9;s12;s12;s13;s14;s15s16;s2;s3;s3;s4;s4;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20044.inp" -scrdir="/scratch/" chk=000148940-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 000148940 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 16 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 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000033 0.026313 0.008062 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.119162e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1026.0742476886 202 472 202 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:17,15,16,13,14,7,8,5,10,11,3,4,6,12,9,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.3/rA:33OCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s6;;s7s9;s8s9;s9;s12;s12;s13;s14;s15s16;s2;s3;s3;s4;s4;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.514267 0.000000 2.578055 1.516440 0.000000 1.510053 1.499211 2.635612 0.000000 3.917237 2.542348 1.557945 3.498282 0.000000 5.117752 3.896039 2.555734 4.842431 1.520827 0.000000 5.953599 4.738066 3.414837 5.913280 2.560513 1.418234 0.000000 5.778279 4.735532 3.387601 5.370686 2.559047 1.418506 2.428834 0.000000 7.673568 6.638979 5.167238 7.553472 4.399560 2.879239 2.466264 2.466118 0.000000 7.172778 6.049350 4.640365 7.170955 3.860027 2.463577 1.409762 2.809854 1.422043 0.000000 7.028314 6.047727 4.620843 6.730112 3.859052 2.463794 2.810115 1.409609 1.422205 2.432774 0.000000 9.075057 8.097800 6.608857 8.999634 5.891030 4.370750 3.835344 3.835285 1.491513 2.538557 2.538789 0.000000 10.081839 9.016913 7.564054 10.027425 6.739241 5.246405 4.425074 4.953381 2.536740 3.041541 3.770051 1.422783 0.000000 9.610294 8.786027 7.283369 9.549120 6.730711 5.247752 4.954487 4.426413 2.536438 3.770260 3.042555 1.422761 2.439315 0.000000 11.402108 10.382881 8.912731 11.373770 8.130433 6.627315 5.822744 6.234572 3.834811 4.426668 4.956711 2.466917 1.411107 2.818974 0.000000 10.987575 10.183207 8.675998 10.954205 8.123367 6.628378 6.235239 5.823982 3.834610 4.956563 4.427705 2.466905 2.818981 1.411101 2.441433 0.000000 11.821733 10.917543 9.414414 11.802112 8.748999 7.228773 6.608351 6.608719 4.349536 5.229384 5.230089 2.858023 2.450482 2.450518 1.414313 1.414390 0.000000 2.187907 1.100653 2.227174 2.230998 2.875662 4.285042 4.914448 5.334686 7.067806 6.293974 6.628042 8.534939 9.319098 9.357552 10.707979 10.741872 11.363680 0.000000 2.714091 2.154109 1.106134 2.744792 2.196691 2.808961 3.835025 3.177056 5.097907 4.854733 4.353603 6.472761 7.579991 6.942272 8.869559 8.331071 9.208818 3.117525 0.000000 2.963011 2.156146 1.106859 3.472922 2.191939 2.782040 3.191630 3.767058 5.059193 4.349918 4.789502 6.432517 7.302463 7.152732 8.626210 8.500475 9.167196 2.578853 1.775375 0.000000 2.209859 2.257880 3.582882 1.097180 4.241738 5.677989 6.728516 6.251783 8.466038 8.036361 7.641172 9.931203 10.914460 10.528268 12.279838 11.937660 12.755688 2.555046 3.815991 4.389433 0.000000 2.205802 2.246600 2.849661 1.098290 3.607845 4.760934 5.981826 4.995162 7.300846 7.126534 6.320121 8.700745 9.824695 9.116974 11.130462 10.510509 11.447896 3.164836 2.556847 3.802187 1.858696 0.000000 4.243644 2.753028 2.184159 3.875851 1.107868 2.166082 2.706346 3.420333 4.900606 4.096574 4.600166 6.367250 7.022449 7.364634 8.432895 8.720183 9.200016 2.637318 3.101329 2.546271 4.423830 4.241469 0.000000 4.089508 2.771190 2.180958 3.264703 1.107351 2.167781 3.413673 2.718365 4.902486 4.595986 4.104940 6.369186 7.274301 7.119957 8.644546 8.514645 9.202207 3.191914 2.530932 3.095937 3.888367 3.191243 1.778698 0.000000 5.863577 4.616250 3.496209 5.944845 2.765500 2.177880 1.097391 3.426818 3.453498 2.170701 3.907457 4.708076 5.087742 5.893913 6.459802 7.113144 7.362965 4.561495 4.170753 3.087179 6.677033 6.210067 2.503877 3.740737 0.000000 5.551711 4.618375 3.457358 4.946530 2.763527 2.178235 3.426800 1.097400 3.453225 3.907132 2.170304 4.707869 5.891389 5.090552 7.111350 6.462335 7.363416 5.342901 3.038769 4.094792 5.794487 4.391171 3.750526 2.521319 4.339059 0.000000 7.902939 6.794983 5.436069 8.017031 4.727703 3.448319 2.168661 3.905488 2.181378 1.095990 3.430637 2.753526 2.773858 4.059035 4.064732 5.031731 5.041715 6.929271 5.737023 4.982746 8.863895 8.058251 4.792005 5.541446 2.486202 5.002851 0.000000 7.691937 6.807324 5.424580 7.317168 4.727063 3.448649 3.905636 2.168802 2.181349 3.430414 1.096049 2.753534 4.057662 2.776431 5.031075 4.067042 5.042638 7.474461 4.993895 5.680896 8.225676 6.766707 5.542967 4.797416 5.002994 2.485996 4.344192 0.000000 9.942960 8.783936 7.397419 9.875772 6.469086 5.053995 4.061760 5.023767 2.750364 2.772867 4.054732 2.182110 1.095985 3.435655 2.170780 3.914568 3.438641 8.961845 7.572077 7.109456 10.703704 9.777991 6.584499 7.048445 4.553460 6.024822 2.292119 4.551838 0.000000 9.056963 8.346138 6.864951 8.986451 6.452454 5.056083 5.025345 4.063929 2.749433 4.054929 2.774082 2.181815 3.435475 1.095964 3.914527 2.170984 3.438806 9.022356 6.377768 6.811354 9.988524 8.467571 7.218557 6.770191 6.028832 4.558849 4.553841 2.297153 4.346781 0.000000 12.200840 11.131264 9.690984 12.181587 8.853781 7.382894 6.463203 7.112350 4.709037 5.092720 5.895845 3.454951 2.173630 3.914845 1.095915 3.436796 2.179790 11.374755 9.733764 9.364211 13.057233 11.996929 9.047761 9.394243 6.976715 8.022969 4.560664 6.032984 2.492740 5.010434 0.000000 11.500329 10.795658 9.298174 11.475654 8.842144 7.384591 7.113495 6.465071 4.708738 5.895883 5.094015 3.454935 3.914855 2.173625 3.436801 1.095917 2.179884 11.429176 8.843852 9.152716 12.479163 10.956204 9.519982 9.182484 8.025898 6.980799 6.034232 4.563983 5.010478 2.493078 4.346076 0.000000 12.887460 12.003252 10.497388 12.882877 9.844591 8.324378 7.687890 7.688348 5.445141 6.300058 6.300842 3.953628 3.444210 3.444195 2.183111 2.183099 1.095605 12.451588 10.275256 10.233368 13.842075 12.514154 10.289650 10.291905 8.416048 8.416653 6.048807 6.049892 4.343229 4.343386 2.515757 2.515744 0.000000 C16H16O 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 0 208.17059999999992 AuxInfo=1/0/N:17,15,16,13,14,7,8,5,10,11,3,4,6,12,9,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.3/rA:33OCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s6;;s7s9;s8s9;s9;s12;s12;s13;s14;s15s16;s2;s3;s3;s4;s4;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8139591 0.1456918 0.1406542 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= 9045 NPrTT= 46158 LenC2= 7698 LenP2D= 25139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.42D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -693.314461219359 -693.401920773729 -0.087459554371 -693.524510690269 -0.122589916539 -693.372299996899 0.152210693370 -693.527114951907 -0.154814955009 -693.544836492870 -0.017721540963 -693.544903380186 -0.000066887316 -693.544914369955 -0.000010989769 -693.544868341223 0.000046028732 -693.544867801780 0.000000539443 -693.544868628263 -0.000000826482 -693.544868641512 -0.000000013250 -693.544868652301 -0.000000010789 -693.544868652838 -0.000000000537 -693.544868652893 -0.000000000054 -693.544868652889 0.000000000003 -693.544868653 16 6.899094808894e+02 -3.663957770019e+03 1.254429172788e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389181. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 5.41D+02 1.76D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 9.56D+01 2.46D+00. 99 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 3.38D-01 7.31D-02. 99 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 2.00D-04 1.20D-03. 66 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 6.03D-08 2.40D-05. 6 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 5.58D-12 1.72D-07. 1 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 1.60D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 469 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.471 3.999 158.147 17.966 -7.661 98.064 452.988 6.526 335.983 36.739 -24.522 172.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1852.400S 2017-07-22T15:01:09.000+02:00 -18.76939 -9.95610 -9.94815 -9.91848 -9.91773 -9.91767 -9.90950 -9.90791 -9.90785 -9.90731 -9.90723 -9.90714 -9.90697 -9.90689 -9.90612 -9.90609 -9.90604 -0.95706 -0.79093 -0.77248 -0.73073 -0.69683 -0.68006 -0.67258 -0.65716 -0.60996 -0.59181 -0.56122 -0.55049 -0.53431 -0.52818 -0.51581 -0.47619 -0.45098 -0.43917 -0.42666 -0.42271 -0.41026 -0.39627 -0.39352 -0.37893 -0.37654 -0.37195 -0.36892 -0.36218 -0.34188 -0.33395 -0.32628 -0.31535 -0.31274 -0.30981 -0.30290 -0.29544 -0.29082 -0.26644 -0.24600 -0.22908 -0.22708 -0.21168 -0.19930 -0.06223 -0.04305 -0.03640 -0.01002 0.02881 0.04259 0.08013 0.08318 0.08980 0.09771 0.09996 0.10888 0.11282 0.11992 0.13063 0.13108 0.13712 0.14084 0.14551 0.15597 0.16488 0.16755 0.17316 0.18085 0.18309 0.18668 0.20727 0.21443 0.21556 0.21834 0.22524 0.23240 0.24652 0.25771 0.26369 0.27945 0.28004 0.28420 0.28776 0.30195 0.30439 0.30775 0.31774 0.32164 0.32917 0.33747 0.34465 0.34790 0.35044 0.35666 0.36423 0.37013 0.37504 0.37919 0.38269 0.38656 0.39155 0.39452 0.39578 0.40770 0.41033 0.41767 0.42865 0.43655 0.43960 0.44674 0.45537 0.45813 0.46880 0.47412 0.49240 0.49576 0.51760 0.53115 0.54520 0.55099 0.57357 0.60371 0.61011 0.61819 0.62837 0.63877 0.63960 0.66054 0.68498 0.70559 0.72101 0.74855 0.76900 0.78731 0.79480 0.82952 0.83254 0.85521 0.88202 0.89934 0.92251 0.92425 0.93096 0.95487 0.97728 0.98973 0.99616 1.00277 1.03430 1.04106 1.05903 1.07054 1.08307 1.12614 1.13739 1.16295 1.18647 1.19759 1.20994 1.21633 1.23541 1.25754 1.30654 1.31487 1.37812 1.42312 1.48197 1.48465 1.63406 22.28111 22.40911 22.44696 22.53308 22.55391 22.56194 22.57674 22.60235 22.62861 22.65515 22.67187 22.67844 22.71218 22.72270 22.77214 22.79488 41.49435 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 O 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 H H H H H -0.298311 -0.003695 -0.427931 -0.369956 -0.583430 0.512478 -0.421406 -0.416739 0.345175 -0.397986 -0.399644 0.342011 -0.398698 -0.397633 -0.235373 -0.235702 -0.242601 0.228099 0.219964 0.233351 0.217940 0.213394 0.208495 0.217148 0.231075 0.230164 0.236851 0.237151 0.237669 0.238269 0.225153 0.225268 0.229451 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 O C C C C C C C C C C C C C C C C -0.298311 0.224404 0.025384 0.061378 -0.157788 0.512478 -0.190331 -0.186576 0.345175 -0.161135 -0.162493 0.342011 -0.161029 -0.159364 -0.010220 -0.010434 -0.013150 0.00000 -3.58928958e-01 2.55553392e-01 8.25983196e-01 2.85470627e+02 3.99866530e+00 1.58147177e+02 1.79659031e+01 -7.66133783e+00 9.80644921e+01 -8.2620 -5.2203 -0.0005 0.0005 0.0006 6.7984 13.4308 30.5447 46.0098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0835 30.4924 45.9919 68.2321 79.5441 97.1127 119.1723 179.6728 207.1851 283.7091 309.4276 352.5084 382.8087 401.4747 404.8982 409.9000 444.9653 505.3215 557.2315 588.4210 614.7969 639.5666 701.3099 702.1167 731.6896 745.9955 767.9495 770.9939 797.6154 816.0833 846.5201 847.9174 850.8712 898.5204 918.9967 955.4088 970.4043 972.5187 973.6021 988.5609 993.1808 996.4133 1004.9666 1018.4429 1029.4955 1041.3004 1061.3734 1084.6702 1099.7887 1118.8763 1130.9634 1173.2104 1185.9800 1190.1337 1200.3992 1222.7367 1233.1305 1255.8446 1279.2470 1290.3486 1304.7691 1320.0313 1330.5481 1365.9161 1374.5014 1393.7065 1412.4704 1438.8342 1466.3833 1477.4954 1480.7208 1485.0138 1517.9843 1568.3835 1588.8615 1613.2757 1623.3622 2978.3928 2997.7960 3028.0776 3055.4822 3058.6975 3077.0378 3113.7100 3115.8578 3122.2122 3126.7464 3139.5986 3140.5613 3147.1789 3148.6606 3163.1457 3164.6927 4.2412 5.9201 2.7747 3.6752 3.2696 5.0924 3.7222 4.0582 5.3558 3.9472 3.3583 4.1566 3.1648 2.8111 2.8621 2.8752 3.7626 3.3553 2.9479 4.2813 6.4308 6.6964 4.2096 1.9227 3.7453 4.2506 1.8251 1.7549 2.1144 3.7072 1.7321 1.2572 1.3052 1.3101 1.4429 1.4274 1.5432 1.5192 1.4488 4.8924 1.3141 6.5883 2.4322 2.6315 1.7995 1.8987 1.5714 1.6126 1.2951 1.3029 1.3392 1.0525 1.5361 1.1084 1.1475 2.1721 1.5285 1.2860 1.3095 3.0068 1.4542 1.2935 1.4457 2.6652 8.9250 1.9652 3.5742 2.3925 1.1378 2.1693 1.1812 1.1040 2.9041 5.8945 6.5022 6.0509 6.4127 1.0593 1.0601 1.1008 1.0831 1.0678 1.0952 1.0877 1.0877 1.0844 1.0875 1.0924 1.0947 1.0959 1.0962 1.1186 1.1016 0.0004 0.0032 0.0035 0.0101 0.0122 0.0283 0.0311 0.0772 0.1355 0.1872 0.1894 0.3043 0.2733 0.2670 0.2765 0.2846 0.4389 0.5048 0.5393 0.8734 1.4321 1.6138 1.2199 0.5584 1.1814 1.3937 0.6342 0.6146 0.7926 1.4547 0.7313 0.5325 0.5567 0.6232 0.7180 0.7677 0.8562 0.8466 0.8092 2.8169 0.7637 3.8539 1.4473 1.6081 1.1237 1.2130 1.0429 1.1178 0.9229 0.9610 1.0092 0.8535 1.2730 0.9250 0.9742 1.9134 1.3694 1.1950 1.2626 2.9496 1.4587 1.3279 1.5079 2.9297 9.9346 2.2491 4.2013 2.9183 1.4415 2.7901 1.5259 1.4345 3.9427 8.5429 9.6712 9.2786 9.9569 5.5365 5.6131 5.9472 5.9576 5.8860 6.1095 6.2129 6.2215 6.2282 6.2640 6.3441 6.3615 6.3954 6.4030 6.5942 6.5005 1.2151 0.3337 1.2933 0.0780 2.7503 1.8319 0.2706 3.9869 0.4969 1.2674 0.2393 3.0257 4.0019 6.8509 1.8953 0.0892 3.2072 21.6825 7.5907 5.1102 0.0372 0.1938 10.8069 43.7942 12.6548 13.4017 17.4799 52.8055 28.8692 5.8512 40.2650 2.4368 3.7840 1.2684 2.0385 1.7686 3.8060 2.0883 0.4010 0.4374 0.0665 10.1650 1.1312 0.0568 4.5012 5.2802 3.4632 8.2928 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