Gaussian 09 GINC-KIMIK2020 CBGUSER 000234327 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.13549999999987 0 1 AuxInfo=1/0/N:10,11,14,12,15,17,16,7,8,13,19,18,9,4,6,3,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:35OOOOO1O1CC3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s7;s8;s2s9;s12;s13s14;s1;s2;s3s5s16;s4s6s17;s7;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s16;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1804.inp" -scrdir="/scratch/" chk=000234327.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234327 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 3 3 4 4 5 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 14 15 16 16 16 17 17 17 9 16 13 17 18 34 19 35 18 19 8 10 11 20 9 12 13 21 22 23 24 25 26 14 27 15 15 28 29 18 30 31 19 32 33 1.3941 1.4376 1.3965 1.4348 1.3798 0.9929 1.3729 0.9972 1.205 1.205 1.5165 1.5328 1.532 1.125 1.4087 1.4032 1.4123 1.0962 1.0949 1.0957 1.1028 1.0943 1.0939 1.3962 1.09 1.3968 1.3978 1.0899 1.0871 1.5143 1.1107 1.1165 1.5178 1.1127 1.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 18 19 8 8 8 10 10 11 7 7 9 1 1 8 7 7 7 21 21 22 7 7 7 24 24 25 8 8 14 2 2 9 12 12 15 13 13 14 1 1 1 18 18 30 2 2 2 19 19 32 3 3 5 4 4 6 1 2 3 4 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 16 17 34 35 10 11 20 11 20 20 9 12 12 8 13 13 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 9 15 15 15 28 28 14 29 29 18 30 31 30 31 31 19 32 33 32 33 33 5 16 16 6 17 17 116.2123 117.1216 112.941 113.0295 110.8004 109.7343 108.3379 111.8892 107.9344 108.0228 120.0458 121.6889 118.2602 116.6378 122.8891 120.2021 111.1965 112.1648 110.8231 107.603 107.5537 107.283 110.5141 111.2354 112.3494 107.4733 107.3471 107.7051 121.1721 119.0956 119.7289 115.2533 123.7963 120.8463 120.7572 119.8017 119.441 118.7466 120.811 120.4383 110.7956 102.0636 112.0102 112.0145 109.9628 109.8027 109.124 102.5302 112.621 110.5711 112.0994 109.4957 119.7612 108.0882 132.1444 120.8742 108.7963 130.3156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 9 17 17 13 13 13 34 34 35 35 10 10 11 11 20 20 8 8 8 11 11 11 20 20 20 8 8 8 10 10 10 20 20 20 7 7 12 12 7 7 9 9 1 1 8 8 8 8 27 27 2 2 9 9 12 12 28 28 1 1 30 30 31 31 2 2 32 32 33 33 1 1 1 1 1 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 9 9 16 16 16 13 13 17 17 17 18 18 19 19 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 8 13 18 30 31 9 15 19 32 33 5 16 6 17 9 12 9 12 9 12 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 13 1 13 14 27 14 27 2 15 2 15 15 28 15 28 14 29 14 29 13 29 13 29 3 5 3 5 3 5 4 6 4 6 4 6 -127.7526 58.2257 77.4257 -163.156 -45.7651 -150.6568 33.034 84.2246 -158.5152 -40.9356 -2.2653 176.9378 -0.5087 -179.2875 -123.7947 57.0321 112.1522 -67.021 -5.5701 175.2567 54.9799 -65.566 174.5562 177.7922 57.2463 -62.6315 -63.4897 175.9644 56.0866 -56.7451 -176.0423 63.125 179.839 60.5418 -60.2909 61.1733 -58.1239 -178.9566 5.783 179.975 -175.0157 -0.8238 178.9759 -0.3442 -0.2115 -179.5316 -1.1152 175.3125 -174.9313 1.4964 0.609 -179.4953 179.9248 -0.1795 175.0204 -4.2409 -1.0912 179.6474 0.0474 179.3115 -179.8487 -0.5845 141.5824 -39.3506 28.3355 -152.5976 -94.0525 85.0144 -159.4986 21.8761 88.4523 -90.173 -34.0355 147.3392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9707 LenP2D= 31541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.15D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00316 0.00330 0.00341 0.00438 0.00557 0.00650 0.01395 0.01711 0.01918 0.01975 0.02058 0.02077 0.02104 0.02115 0.02124 0.02132 0.02488 0.02595 0.03763 0.03776 0.04037 0.04412 0.04809 0.05463 0.05467 0.05579 0.05638 0.05795 0.06028 0.06325 0.07430 0.07537 0.11708 0.12052 0.14469 0.14610 0.15135 0.15500 0.15996 0.15998 0.15999 0.16001 0.16012 0.16026 0.16047 0.16080 0.16244 0.16549 0.18194 0.21838 0.22136 0.22886 0.23439 0.23712 0.24279 0.24872 0.25041 0.25280 0.25479 0.26585 0.27395 0.28771 0.29421 0.30607 0.30891 0.31017 0.31318 0.32040 0.32339 0.32510 0.32730 0.33401 0.33743 0.34121 0.34205 0.34303 0.34345 0.34371 0.34816 0.34859 0.35537 0.38126 0.40054 0.40751 0.42983 0.43276 0.45372 0.45445 0.46240 0.46851 0.48065 0.48783 0.48845 0.49663 0.50613 0.58387 0.93191 1.02402 RFO step: Lambda=-8.70216969D-09. 1 2 3 0.00163658 0.00000155 0.00000000 0.00000064 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 2.68347 2.75850 2.68422 2.73520 2.65199 1.88105 2.64740 1.88144 2.35353 2.35029 2.89108 2.93522 2.92916 2.08450 2.67946 2.68346 2.69436 2.08817 2.09099 2.09007 2.08420 2.09046 2.09089 2.65891 2.06992 2.66417 2.67111 2.06958 2.06803 2.88382 2.08366 2.08833 2.89482 2.08619 2.08923 2.05140 2.05940 1.91166 1.91856 1.92788 1.95034 1.87314 1.94279 1.88777 1.87878 2.11435 2.10867 2.05992 2.06679 2.10822 2.10453 1.94120 1.94172 1.92307 1.88411 1.88925 1.88252 1.92459 1.91922 1.95246 1.89038 1.89767 1.87787 2.11862 2.07791 2.08653 2.01321 2.16707 2.10231 2.10166 2.09870 2.08281 2.07809 2.11993 2.08516 1.96425 1.84931 1.95327 1.90050 1.90240 1.89164 1.95984 1.83981 1.96944 1.88707 1.91962 1.88303 2.14436 1.90106 2.23775 2.15766 1.90439 2.22058 -2.20660 1.02610 1.37767 -2.83031 -0.77182 -3.08847 0.09004 1.33261 -2.89986 -0.84895 -0.02572 3.11114 0.02970 -3.07841 -1.93397 1.18365 2.17618 -0.98938 0.12029 -3.04527 1.00744 -1.09365 3.10253 -3.09839 1.08369 -1.00330 -1.03780 -3.13890 1.05729 -1.03726 -3.12069 1.07694 3.08125 0.99781 -1.08774 1.01524 -1.06820 3.12944 0.04011 3.09080 -3.07816 -0.02747 -3.13146 0.02721 -0.01310 -3.13762 -0.00401 3.10215 -3.05253 0.05363 0.02832 -3.11837 -3.13043 0.00606 3.06479 -0.07248 -0.03809 3.10782 -0.00231 3.13505 -3.13885 -0.00149 3.00177 -0.14488 0.95674 -2.18992 -1.10374 2.03279 -2.94081 0.23579 1.31999 -1.78659 -0.73213 2.44447 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 -0.00001 -0.00004 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00009 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00006 -0.00003 0.00001 0.00000 0.00000 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0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00008 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00002 -0.00005 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00005 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00004 -0.00003 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00003 0.00001 0.00002 0.00009 0.00028 0.00047 0.00049 0.00046 -0.00047 -0.00051 0.00037 0.00035 0.00036 -0.00008 -0.00013 0.00000 -0.00009 0.00007 0.00005 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00024 0.00021 0.00021 0.00018 0.00015 0.00015 0.00022 0.00019 0.00020 0.00020 0.00000 0.00021 0.00002 -0.00005 0.00003 -0.00006 0.00001 -0.00022 -0.00018 -0.00002 0.00002 0.00007 0.00004 0.00000 -0.00003 0.00003 0.00005 -0.00001 0.00002 -0.00004 -0.00006 -0.00001 -0.00003 -0.00063 -0.00068 -0.00064 -0.00069 -0.00063 -0.00068 -0.00012 -0.00021 -0.00011 -0.00020 -0.00014 -0.00023 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00004 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00009 0.00006 0.00003 -0.00003 0.00004 0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00002 0.00003 -0.00005 0.00008 0.00003 -0.00008 -0.00004 -0.00001 0.00003 -0.00001 0.00004 -0.00003 -0.00002 -0.00005 0.00007 -0.00012 0.00005 0.00058 0.00060 0.00055 -0.00212 -0.00231 0.00099 0.00100 0.00101 -0.00006 -0.00013 0.00001 -0.00006 0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 0.00004 0.00005 0.00002 0.00002 0.00003 0.00014 0.00012 0.00011 0.00007 0.00005 0.00005 0.00010 0.00008 0.00008 0.00024 0.00007 0.00023 0.00006 -0.00008 -0.00003 -0.00007 -0.00002 -0.00037 -0.00019 -0.00020 -0.00001 0.00004 0.00007 -0.00001 0.00002 0.00018 0.00007 -0.00003 -0.00013 0.00001 0.00012 -0.00002 0.00009 -0.00077 -0.00085 -0.00081 -0.00088 -0.00077 -0.00085 -0.00042 -0.00049 -0.00048 -0.00055 -0.00048 -0.00055 2.68343 2.75847 2.68420 2.73519 2.65197 1.88106 2.64744 1.88144 2.35353 2.35027 2.89109 2.93524 2.92917 2.08450 2.67945 2.68345 2.69437 2.08817 2.09098 2.09007 2.08419 2.09046 2.09089 2.65890 2.06992 2.66418 2.67111 2.06958 2.06802 2.88384 2.08365 2.08834 2.89484 2.08619 2.08924 2.05149 2.05946 1.91168 1.91854 1.92792 1.95035 1.87311 1.94281 1.88775 1.87877 2.11431 2.10869 2.05994 2.06677 2.10823 2.10452 1.94120 1.94172 1.92307 1.88411 1.88925 1.88251 1.92459 1.91924 1.95246 1.89039 1.89765 1.87787 2.11862 2.07792 2.08652 2.01318 2.16711 2.10230 2.10166 2.09871 2.08281 2.07810 2.11994 2.08514 1.96423 1.84934 1.95327 1.90051 1.90243 1.89159 1.95992 1.83984 1.96936 1.88703 1.91961 1.88306 2.14435 1.90110 2.23772 2.15764 1.90434 2.22065 -2.20672 1.02614 1.37824 -2.82971 -0.77127 -3.09059 0.08773 1.33360 -2.89886 -0.84794 -0.02578 3.11101 0.02972 -3.07847 -1.93394 1.18369 2.17616 -0.98939 0.12030 -3.04525 1.00744 -1.09366 3.10253 -3.09835 1.08374 -1.00326 -1.03778 -3.13888 1.05731 -1.03712 -3.12058 1.07705 3.08132 0.99786 -1.08769 1.01534 -1.06812 3.12951 0.04035 3.09087 -3.07794 -0.02741 -3.13154 0.02718 -0.01318 -3.13765 -0.00438 3.10196 -3.05272 0.05362 0.02836 -3.11830 -3.13044 0.00608 3.06497 -0.07241 -0.03812 3.10769 -0.00230 3.13517 -3.13887 -0.00140 3.00100 -0.14573 0.95593 -2.19080 -1.10451 2.03194 -2.94123 0.23530 1.31952 -1.78714 -0.73261 2.44392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.008540 0.001636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.757643e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 14 15 16 16 16 17 17 17 9 16 13 17 18 34 19 35 18 19 8 10 11 20 9 12 13 21 22 23 24 25 26 14 27 15 15 28 29 18 30 31 19 32 33 1.42 1.4597 1.4204 1.4474 1.4034 0.9954 1.4009 0.9956 1.2454 1.2437 1.5299 1.5533 1.55 1.1031 1.4179 1.42 1.4258 1.105 1.1065 1.106 1.1029 1.1062 1.1065 1.407 1.0954 1.4098 1.4135 1.0952 1.0944 1.5261 1.1026 1.1051 1.5319 1.104 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 18 19 8 8 8 10 10 11 7 7 9 1 1 8 7 7 7 21 21 22 7 7 7 24 24 25 8 8 14 2 2 9 12 12 15 13 13 14 1 1 1 18 18 30 2 2 2 19 19 32 3 3 5 4 4 6 1 2 3 4 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 16 17 34 35 10 11 20 11 20 20 9 12 12 8 13 13 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 9 15 15 15 28 28 14 29 29 18 30 31 30 31 31 19 32 33 32 33 33 5 16 16 6 17 17 117.5364 117.9946 109.53 109.9255 110.4596 111.7463 107.3229 111.3138 108.1614 107.6463 121.1433 120.8181 118.0249 118.4181 120.7922 120.5809 111.2224 111.2523 110.1838 107.9517 108.2459 107.8604 110.2708 109.9633 111.868 108.3107 108.7283 107.5942 121.388 119.0556 119.5492 115.3485 124.1641 120.4535 120.4162 120.2469 119.3363 119.066 121.4628 119.4707 112.5431 105.9578 111.9144 108.8905 108.9993 108.383 112.2904 105.4133 112.8408 108.1214 109.9864 107.8894 122.8629 108.9229 128.2135 123.6248 109.1137 127.2297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 9 9 9 17 17 13 13 13 34 34 35 35 10 10 11 11 20 20 8 8 8 11 11 11 20 20 20 8 8 8 10 10 10 20 20 20 7 7 12 12 7 7 9 9 1 1 8 8 8 8 27 27 2 2 9 9 12 12 28 28 1 1 30 30 31 31 2 2 32 32 33 1 1 1 1 1 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 9 9 16 16 16 13 13 17 17 17 18 18 19 19 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 8 13 18 30 31 9 15 19 32 33 5 16 6 17 9 12 9 12 9 12 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 13 1 13 14 27 14 27 2 15 2 15 15 28 15 28 14 29 14 29 13 29 13 29 3 5 3 5 3 5 4 6 4 6 4 -126.4287 58.7909 78.9345 -162.1649 -44.2223 -176.9565 5.1588 76.353 -166.1496 -48.6413 -1.4736 178.2551 1.7019 -176.3802 -110.8085 67.8183 124.6858 -56.6874 6.8922 -174.481 57.7223 -62.6618 177.762 -177.5248 62.0911 -57.4851 -59.4617 -179.8458 60.578 -59.4304 -178.8026 61.7041 176.5423 57.1701 -62.3232 58.1691 -61.2031 179.3036 2.2983 177.09 -176.3658 -1.574 -179.4194 1.5588 -0.7508 -179.7726 -0.2296 177.7401 -174.8969 3.0728 1.6225 -178.6696 -179.3604 0.3475 175.5997 -4.1526 -2.1827 178.065 -0.1322 179.6251 -179.8427 -0.0854 171.9889 -8.3012 54.817 -125.4731 -63.2397 116.4702 -168.4961 13.5097 75.63 -102.3642 -41.9478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.13549999999987 AuxInfo=1/0/N:10,11,14,12,15,17,16,7,8,13,19,18,9,4,6,3,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:35OOOOO1O1CC3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s7;s8;s2s9;s12;s13s14;s1;s2;s3s5s16;s4s6s17;s7;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s16;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766750 0.000000 3.508081 4.996033 0.000000 5.744963 3.568393 6.192408 0.000000 2.962236 4.446347 2.237557 5.674474 0.000000 4.091806 2.833592 3.968172 2.243833 3.804793 0.000000 2.796833 4.903121 5.018259 7.507171 3.500834 6.119525 0.000000 2.385169 3.677175 5.102556 6.243729 3.457421 5.147372 1.516492 0.000000 1.394098 2.372260 4.387794 5.230985 3.163817 4.007385 2.534468 1.408723 0.000000 3.906319 5.889128 6.418344 8.738809 5.025819 7.491035 1.532764 2.509977 3.624269 0.000000 3.821839 5.810325 5.034588 7.829593 3.211767 6.422464 1.532010 2.493142 3.520708 2.539155 0.000000 3.664577 4.174710 6.282050 6.323899 4.422102 5.691273 2.550376 1.403211 2.413583 3.073288 3.136667 0.000000 2.465054 1.396467 5.114296 4.159721 3.981729 3.460164 3.834512 2.445588 1.412329 4.791412 4.705543 2.783685 0.000000 4.183832 3.712249 6.791325 5.469198 5.020389 5.310952 3.836173 2.438587 2.793302 4.387192 4.410463 1.396239 2.404727 0.000000 3.732707 2.463958 6.292830 4.304847 4.844625 4.245095 4.353800 2.837407 2.443081 5.114539 5.074918 2.428863 1.396783 1.397772 0.000000 1.437591 2.873058 2.344055 5.165275 2.488781 3.168979 3.889323 3.509548 2.404294 5.175908 4.537982 4.702987 3.045762 5.049997 4.379647 0.000000 4.107930 1.434848 5.709887 2.351850 5.211314 2.474341 6.139873 4.824904 3.625676 7.174718 6.877590 5.068274 2.415744 4.291851 2.913373 3.915246 0.000000 2.430150 3.993493 1.379831 5.522483 1.205005 3.420782 3.862198 3.768306 3.083953 5.324686 3.975991 4.911122 3.867894 5.420775 4.992130 1.514318 4.830176 0.000000 4.434139 2.406106 5.048551 1.372884 4.639400 1.205026 6.412793 5.223197 4.076127 7.662825 6.852890 5.541027 3.137001 4.888289 3.669002 3.822947 1.517768 4.332431 0.000000 2.243842 4.795506 4.292777 7.550811 3.234901 5.917624 1.125021 2.153824 2.582619 2.162641 2.163156 3.450630 3.992665 4.591741 4.822165 3.247317 6.108984 3.297983 6.341747 0.000000 3.803626 5.620147 6.724447 8.744992 5.539907 7.564790 2.183121 2.735068 3.581872 1.096192 3.495756 3.309032 4.636495 4.432235 5.006416 5.190153 6.954276 5.638266 7.635171 2.528181 0.000000 4.700551 6.354177 7.210370 9.002393 5.582673 7.963435 2.194153 2.832074 4.136019 1.094854 2.797217 2.873878 5.122897 4.171417 5.151589 5.961691 7.538399 6.041645 8.041148 3.097310 1.768121 0.000000 4.522327 6.774546 6.653217 9.632469 5.432825 8.233159 2.178094 3.464820 4.492867 1.095742 2.819286 4.117169 5.752423 5.459034 6.168928 5.693705 8.095436 5.716274 8.513246 2.473533 1.768280 1.764138 0.000000 3.636967 5.478299 4.225419 7.130977 2.248680 5.637375 2.178807 2.719335 3.400869 3.496710 1.102752 3.435927 4.491299 4.499368 4.956538 4.020901 6.425143 3.190516 6.183881 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0.81405 0.74369 0.67023 0.83267 0.89633 0.89825 0.09754 0.13252 0.14286 1.17432 0.81411 0.74698 0.64751 0.80448 0.91658 0.90292 0.09391 0.12560 0.16012 1.17463 0.81396 0.81833 0.19151 0.76170 0.80025 0.89588 0.12184 0.08189 0.11904 1.17461 0.81397 0.81702 0.19338 0.75815 0.86432 0.84078 0.13520 0.07935 0.11640 0.50633 0.25248 0.51444 0.25585 0.51674 0.27655 0.51524 0.26745 0.50791 0.20553 0.51635 0.27478 0.51707 0.27782 0.51902 0.24030 0.51889 0.25658 0.51905 0.26169 0.50611 0.24185 0.49364 0.20543 0.50399 0.22404 0.50755 0.24691 0.47317 0.15512 0.46782 0.14574 2.9822 -1.4548 -1.4455 3.6193 -98.2583 -100.5479 -111.3680 -3.9282 -4.0917 -0.0316 5.1331 2.8435 -7.9766 -3.9282 -4.0917 -0.0316 110.6134 35.6010 57.1042 21.7144 -16.1320 -1.2486 56.6105 6.2898 -0.7676 -10.6595 -3541.5793 -1910.6301 -632.0204 145.6286 40.5159 202.9498 -99.3033 41.1041 28.6650 -1012.5244 -622.3079 -438.8598 32.0621 55.5314 60.7144 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 0 252.13549999999987 AuxInfo=1/0/N:10,11,14,12,15,17,16,7,8,13,19,18,9,4,6,3,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:35OOOOO1O1CC3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s7;s8;s2s9;s12;s13s14;s1;s2;s3s5s16;s4s6s17;s7;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s16;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.761601 0.000000 3.685132 4.810125 0.000000 6.294562 3.670111 7.037670 0.000000 2.884717 4.721619 2.327527 7.360289 0.000000 4.808505 2.867579 4.854732 2.332206 5.232848 0.000000 2.886026 4.967681 5.426647 8.093505 3.387857 6.625426 0.000000 2.437906 3.721687 5.270633 6.649688 3.498675 5.357451 1.529894 0.000000 1.420030 2.405116 4.463311 5.651067 3.268437 4.331318 2.568040 1.417909 0.000000 3.847453 5.819022 6.802401 9.032370 4.871972 7.829364 1.553253 2.532674 3.566474 0.000000 4.076575 6.040081 5.719345 8.810929 3.417464 7.162976 1.550047 2.549594 3.685855 2.562316 0.000000 3.725385 4.225986 6.367033 6.521387 4.578852 5.528133 2.565744 1.420024 2.432901 3.179118 3.106431 0.000000 2.474333 1.420425 5.014295 4.310707 4.247806 3.351847 3.878533 2.469896 1.425791 4.746728 4.878080 2.810819 0.000000 4.238352 3.765577 6.738884 5.408668 5.291870 4.787956 3.866382 2.465255 2.819562 4.466785 4.431573 1.407035 2.433471 0.000000 3.761530 2.500862 6.147078 4.146995 5.161534 3.637356 4.392110 2.862461 2.461315 5.127130 5.181179 2.447754 1.409818 1.413490 0.000000 1.459735 2.890394 2.384811 6.031544 2.496263 4.252766 4.009624 3.580312 2.462506 5.166558 4.886559 4.776994 3.084153 5.114229 4.422344 0.000000 4.207776 1.447407 5.804007 2.390546 5.948885 2.489749 6.285632 4.925151 3.732023 7.093930 7.284917 5.128665 2.458183 4.307666 2.895763 4.182332 0.000000 2.483488 4.067689 1.403372 6.757365 1.245433 4.649248 4.037970 3.893778 3.191825 5.426276 4.434117 5.047244 3.970050 5.547928 5.099099 1.526052 5.264875 0.000000 4.963180 2.474597 5.702392 1.400943 5.992285 1.243722 6.869033 5.489028 4.404634 7.889998 7.601971 5.561835 3.163419 4.643200 3.323606 4.644683 1.531873 5.365162 0.000000 2.340322 4.856727 4.684421 8.186505 2.831034 6.580508 1.103071 2.135958 2.600175 2.167359 2.157785 3.440807 4.023438 4.600117 4.842659 3.328066 6.264745 3.343153 6.881441 0.000000 3.610506 5.456500 6.924120 8.803651 5.259381 7.773164 2.208225 2.780099 3.463593 1.105012 3.528737 3.509934 4.544206 4.593917 5.037635 5.022677 6.714078 5.577334 7.690996 2.517738 0.000000 4.629164 6.232981 7.609288 9.180271 5.586528 8.132109 2.209731 2.820644 4.044911 1.106505 2.844937 2.939271 5.025753 4.194915 5.101578 5.966659 7.386302 6.211817 8.138366 3.099243 1.788607 0.000000 4.520149 6.751500 7.162846 10.045548 5.212475 8.731032 2.195759 3.493576 4.476055 1.106019 2.791541 4.195449 5.744145 5.527932 6.197145 5.735314 8.076997 5.845332 8.860608 2.509907 1.791547 1.788384 0.000000 3.999712 5.843275 4.958028 8.409028 2.635446 6.579219 2.191719 2.799851 3.660155 3.519465 1.102909 3.400391 4.769537 4.539849 5.131156 4.499783 7.048237 3.773298 7.173674 2.483022 4.371323 3.863993 3.790324 0.000000 4.716387 6.942706 6.147314 9.847570 3.891122 8.140517 2.190260 3.503934 4.570907 2.784808 1.106225 4.138332 5.852483 5.497815 6.240885 5.485742 8.245108 4.941038 8.605970 2.500050 3.794675 3.166569 2.556448 1.790742 0.000000 4.834922 6.454311 6.609807 8.955240 4.309853 7.462852 2.214609 2.843610 4.161052 2.855231 1.106453 2.864045 5.161112 4.161570 5.163881 5.717015 7.583123 5.323967 7.849088 3.097110 3.877006 2.692374 3.181965 1.795630 1.785477 0.000000 4.607035 5.320774 7.137540 7.490424 5.147065 6.511054 2.759062 2.174187 3.425688 3.093360 2.913344 1.095355 3.906117 2.167880 3.436205 5.688047 6.201193 5.800122 6.584902 3.806308 3.655282 2.539462 3.990557 3.401556 3.849624 2.313765 0.000000 5.333510 4.662892 7.713950 5.699621 6.239591 5.363914 4.740208 3.455204 3.914655 5.203503 5.121032 2.175221 3.424324 1.095174 2.171225 6.182144 4.965994 6.556901 5.163641 5.570231 5.383831 4.732519 6.241543 5.255407 6.171105 4.642785 2.498917 0.000000 4.660145 2.790208 6.787507 3.357382 6.043564 3.422306 5.486259 3.956654 3.461946 6.181500 6.236956 3.433694 2.189919 2.172003 1.094352 5.156619 2.599196 5.879627 2.856824 5.919668 6.040563 6.100778 7.262788 6.138297 7.309156 6.164638 4.330576 2.488453 0.000000 2.057092 3.525367 2.592613 6.688066 3.204931 5.035290 4.656889 4.428820 3.332301 5.641222 5.614653 5.700169 3.953978 6.077430 5.344728 1.102625 4.751374 2.152714 5.344135 3.811319 5.369191 6.544884 6.089614 5.300832 6.066151 6.523817 6.589186 7.158277 6.040764 0.000000 2.134523 2.197001 2.661760 5.004398 3.164883 3.255070 4.729872 3.974038 2.679653 5.896109 5.583689 4.949046 2.749990 4.978235 4.043099 1.105098 3.288274 2.155953 3.627494 4.220079 5.713800 6.580840 6.584683 5.134212 6.307860 6.291688 5.952012 5.989838 4.584564 1.790413 0.000000 4.618194 2.040368 6.004194 2.758821 6.487144 3.071038 6.993691 5.734697 4.440137 7.753839 8.077305 6.085149 3.330773 5.347004 3.946034 4.433313 1.103965 5.637466 2.148806 6.839024 7.270771 8.137255 8.689474 7.840746 8.979202 8.465079 7.168749 6.029874 3.665619 4.766440 3.510752 0.000000 4.776387 2.135320 6.788738 2.528957 6.685396 3.274939 6.527056 5.093828 4.085249 7.159383 7.561723 5.052991 2.718589 4.056803 2.708495 5.021732 1.105571 6.122729 2.174087 6.657466 6.735405 7.311003 8.199269 7.444613 8.552010 7.728995 6.068880 4.549408 2.153921 5.611637 4.236939 1.786299 0.000000 4.437855 5.640389 0.995409 7.661200 2.414498 5.390693 5.757725 5.725213 5.103558 7.189220 5.788860 6.759951 5.707740 7.195696 6.730874 3.263252 6.603921 1.973392 6.356541 5.057929 7.443146 7.965560 7.471017 4.916269 6.139762 6.662584 7.432113 8.120007 7.384468 3.525529 3.563565 6.871271 7.572010 0.000000 6.912024 4.429174 7.228457 0.995614 7.633076 2.431178 8.630677 7.208730 6.265206 9.664652 9.209853 7.041088 4.986053 5.931782 4.768454 6.524205 3.271276 7.068378 1.976000 8.728084 9.519902 9.800022 10.660718 8.714127 10.251378 9.332388 7.966510 6.152455 3.994173 7.215099 5.481282 3.626606 3.491781 7.754950 0.000000 0.4847349 0.2669625 0.1995677 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= 215 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9581 LenP2D= 30887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.61D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -954.689548001679 -954.637697852043 0.051850149636 -954.990554349154 -0.352856497111 -954.931590333708 0.058964015446 -955.097398104926 -0.165807771218 -955.119449841347 -0.022051736421 -955.120288661381 -0.000838820035 -955.120465906462 -0.000177245081 -955.120471870340 -0.000005963878 -955.120430322344 0.000041547996 -955.120429737454 0.000000584890 -955.120430814882 -0.000001077428 -955.120430941116 -0.000000126233 -955.120430971338 -0.000000030223 -955.120430973181 -0.000000001843 -955.120430973201 -0.000000000020 -955.120430973288 -0.000000000087 -955.120430973273 0.000000000015 -955.120430973 18 9.517580474306e+02 -5.290768855347e+03 1.856841940630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17328694e+00 -5.72345247e-01 -5.68712339e-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 34 35 8 8 8 8 8 8 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 -0.004453690 -0.007096080 0.006568160 0.002376339 0.003207073 0.011906615 0.016905456 0.022303124 0.011041412 0.013192462 -0.022123688 -0.012679568 -0.040988889 -0.029789101 -0.047896306 -0.015683372 0.065700463 -0.002869906 0.005193591 0.009250743 0.006974075 0.001095427 0.003752046 0.003334150 -0.011893689 -0.007312294 -0.000784266 -0.002690184 0.000861139 0.004591269 0.005169299 0.006618210 -0.008147772 -0.007761497 -0.000382011 -0.002693617 -0.006026343 0.006330855 0.000174534 -0.004173590 -0.009629275 -0.005821728 0.003872525 -0.002328062 -0.001291923 0.011803037 0.005048644 0.013303670 0.004082545 -0.002244907 0.015933751 0.035821577 0.023341419 0.037753102 0.015226312 -0.052317242 -0.000352220 -0.004724792 -0.010141653 -0.006496512 0.001561189 -0.002327037 0.005431492 -0.003297643 -0.005180621 -0.004261187 -0.004020860 0.005554738 0.000347630 -0.000063800 -0.000471832 0.000483942 -0.006006530 0.005648916 0.001827713 -0.004581037 -0.006786567 -0.003095195 -0.003360083 -0.001027215 -0.001392443 -0.000807359 -0.003370304 -0.001512809 0.001255361 -0.004901006 -0.000701627 0.004399487 0.001806595 -0.011351909 -0.006324066 0.008187602 0.000225825 0.002561805 -0.003200768 -0.009061846 0.006259572 0.004656254 -0.001085490 -0.001960729 -0.003283920 -0.002427906 -0.001957831 0.001645762 0.004026893 0.065700463 0.013837630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.140565525659 -955.140576721127 -0.000011195469 -955.140576305793 0.000000415334 -955.140576857125 -0.000000551332 -955.140576867939 -0.000000010814 -955.140576881413 -0.000000013474 -955.140576881966 -0.000000000553 -955.140576882017 -0.000000000050 -955.140576882018 -0.000000000001 -955.140576882 9 9.507536412885e+02 -5.202399088804e+03 1.813268723727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.833544 -18.814472 -18.810763 -18.791491 -18.785059 -18.773182 -10.060248 -10.041249 -9.990306 -9.969411 -9.964000 -9.957321 -9.909197 -9.908221 -9.904896 -9.895948 -9.890162 -9.870939 -9.864080 -1.040460 -1.021775 -0.990089 -0.962013 -0.958211 -0.941270 -0.779448 -0.723894 -0.710814 -0.694921 -0.657017 -0.651579 -0.597604 -0.593734 -0.569819 -0.553872 -0.531276 -0.504083 -0.480272 -0.479101 -0.461975 -0.460059 -0.448434 -0.435810 -0.430612 -0.420823 -0.411347 -0.407162 -0.393918 -0.381435 -0.375892 -0.365995 -0.362829 -0.353811 -0.344718 -0.342667 -0.336658 -0.333636 -0.321627 -0.310401 -0.299287 -0.295255 -0.286903 -0.281281 -0.278425 -0.275058 -0.268037 -0.256936 -0.247350 -0.234983 -0.205627 -0.192575 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1.110027 1.119023 1.132154 1.140886 1.171055 1.192059 1.203539 1.212859 1.227463 1.254507 1.265770 1.287065 1.316146 1.326640 1.404038 1.475883 1.572228 1.573671 1.667096 1.684372 1.761838 1.803224 22.301983 22.352486 22.364393 22.532609 22.555698 22.579170 22.580990 22.627492 22.650414 22.676798 22.698652 22.723015 22.798366 41.428362 41.443798 41.504275 41.520951 41.551820 41.565133 29.116235 29.116291 29.116110 29.116953 29.116978 29.116863 15.957525 15.957654 15.957057 15.955432 15.956744 15.954826 15.954248 15.954400 15.955428 15.954303 15.958510 15.957088 15.956926 2.506765 2.506883 2.510314 2.770077 2.669247 2.863133 1.564024 1.583049 1.590808 1.672200 1.721060 1.725809 1.360192 1.835177 1.850752 1.565163 1.690581 1.617619 1.535799 1.503047 1.316716 1.597077 1.633287 1.497582 2.206494 1.581227 2.079856 1.535203 1.211479 1.604911 1.714177 1.590069 1.714916 1.371148 2.124269 1.432696 1.370485 1.363631 1.059724 2.039127 2.393303 1.904396 1.404562 2.323700 1.564315 1.440052 1.348321 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2.806227 2.606090 2.686533 2.758657 2.817111 2.802145 2.856561 2.581933 2.711401 2.947444 2.861680 2.842447 2.793796 2.937832 2.716667 2.907706 2.800969 2.873248 2.902229 3.051220 4.808359 4.767416 5.178335 5.162209 5.394145 5.446895 57.407859 57.405045 57.405208 57.385536 57.401891 57.408875 57.391539 57.404690 57.397274 57.400954 57.384716 57.396508 57.385471 105.854191 105.854664 105.842581 105.843443 105.841587 105.840998 9.507536412885D+02 PT6191.800S 2017-12-15T13:46:22.000+01:00 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 35 O O O O O O 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 -0.268216 -0.281380 -0.421834 -0.409592 -0.207985 -0.197820 -0.208976 0.476571 -0.004209 -0.720214 -0.744564 -0.428676 0.308277 -0.263309 -0.375420 -0.402454 -0.386540 0.220962 0.206815 0.241191 0.229712 0.206709 0.217315 0.286561 0.208869 0.205114 0.240680 0.224532 0.219257 0.252042 0.300930 0.271971 0.245540 0.371703 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83354 -18.81447 -18.81076 -18.79149 -18.78506 -18.77318 -10.06025 -10.04125 -9.99031 -9.96941 -9.96400 -9.95732 -9.90920 -9.90822 -9.90490 -9.89595 -9.89016 -9.87094 -9.86408 -1.04046 -1.02177 -0.99009 -0.96201 -0.95821 -0.94127 -0.77945 -0.72389 -0.71081 -0.69492 -0.65702 -0.65158 -0.59760 -0.59373 -0.56982 -0.55387 -0.53128 -0.50408 -0.48027 -0.47910 -0.46198 -0.46006 -0.44843 -0.43581 -0.43061 -0.42082 -0.41135 -0.40716 -0.39392 -0.38144 -0.37589 -0.36600 -0.36283 -0.35381 -0.34472 -0.34267 -0.33666 -0.33364 -0.32163 -0.31040 -0.29929 -0.29526 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S 1.13231 0.85942 0.94065 0.90965 1.18185 1.06315 1.18856 0.33239 0.26179 0.40632 1.13231 0.85937 0.94164 0.91127 0.98310 1.19528 1.25685 0.18668 0.37519 0.43750 1.13237 0.85938 0.95421 0.88728 1.18300 1.10016 1.16095 0.41762 0.33096 0.38872 1.13237 0.85938 0.95470 0.88503 1.14577 1.17095 1.12753 0.38187 0.40774 0.34840 1.13254 0.85914 0.97791 0.85675 1.07339 1.19201 1.10946 0.26460 0.42097 0.33785 1.13257 0.85911 0.98164 0.85121 1.12867 1.08476 1.15431 0.39569 0.29287 0.32492 1.17430 0.81410 0.72183 0.60939 0.86007 0.89679 0.87053 0.05214 0.15061 0.05641 1.17442 0.81383 0.75766 0.43057 0.89634 0.88363 0.79493 -0.21584 -0.09085 0.08831 1.17437 0.81380 0.75936 0.40257 0.94126 0.78980 0.81920 0.06895 0.10301 0.13847 1.17428 0.81430 0.72621 0.69483 0.88792 0.90953 0.89811 0.19531 0.20490 0.20055 1.17426 0.81431 0.72531 0.70237 0.91183 0.91089 0.87871 0.23210 0.20453 0.16339 1.17435 0.81403 0.74918 0.54761 0.92756 0.87866 0.81880 0.20718 0.09012 0.20786 1.17441 0.81387 0.77063 0.31457 0.76840 0.92391 0.85024 -0.02880 -0.01469 0.12579 1.17439 0.81410 0.75080 0.54624 0.89816 0.89907 0.81420 0.00820 0.14997 0.21804 1.17430 0.81411 0.74508 0.53776 0.92468 0.88142 0.83804 0.10443 0.13401 0.20982 1.17433 0.81410 0.74450 0.64917 0.84244 0.85722 0.91834 0.11474 0.10022 0.16349 1.17433 0.81415 0.74631 0.63901 0.81768 0.89621 0.90602 0.11000 0.14535 0.14493 1.17472 0.81399 0.81756 0.22039 0.79546 0.78753 0.83298 0.07921 0.12532 0.14197 1.17470 0.81400 0.81501 0.22570 0.75924 0.78173 0.88014 0.13989 0.09269 0.12168 0.51378 0.23299 0.51104 0.26069 0.51187 0.28014 0.51126 0.27620 0.50921 0.22921 0.51137 0.28241 0.51286 0.29112 0.51629 0.24698 0.51623 0.26119 0.51593 0.24957 0.50788 0.23119 0.49978 0.21143 0.50693 0.21628 0.50690 0.24193 0.47213 0.14721 0.47050 0.14291 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 35 O O O O O O 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 -0.276092 -0.279181 -0.414646 -0.413744 -0.224630 -0.205741 -0.206158 0.467011 -0.010780 -0.705950 -0.717697 -0.415349 0.301671 -0.273166 -0.363665 -0.378563 -0.393987 0.210873 0.195219 0.253229 0.228266 0.207991 0.212546 0.261578 0.206218 0.196017 0.236726 0.222580 0.234507 0.260931 0.288784 0.276795 0.251165 0.380657 0.386585 0.00000 1.22897117e+00 -6.36621842e-01 -2.29221513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1237 -1.6181 -0.5826 3.5659 -99.4771 -98.0948 -111.4800 -3.8524 -2.0877 3.5352 3.5402 4.9225 -8.4627 -3.8524 -2.0877 3.5352 113.9533 43.8359 78.0961 41.4551 -37.4129 5.7314 46.5471 -3.5813 -5.8663 1.9207 -3751.3713 -2206.5076 -688.4353 224.3273 -5.7380 425.9244 -141.3427 78.8895 -54.8757 -1083.6758 -703.0629 -428.4197 93.6150 -26.1261 90.2271 0 -955.1405769 4.263E-9 6.926E-6 2.632033,3.6597433,-6.2917763,-2.8641553,-1.5521515,2.6283342 C01 [X(C13H16O6)] 1.2289712 -0.6366218 -0.2292215 @ -0.000003921 0.000000202 0.000021413 -0.000006447 0.000003542 -0.000017505 -0.000005245 0.000002713 0.000007706 0.000000832 -0.000001412 -0.000005008 0.000004291 0.000004988 -0.000003030 0.000000106 -0.000012707 0.000001260 0.000006753 -0.000003271 -0.000012108 0.000010291 0.000000501 0.000001570 -0.000023094 -0.000009424 -0.000018521 -0.000007370 -0.000005543 0.000011574 0.000000273 0.000008068 0.000005764 0.000003394 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AuxInfo=1/0/N:10,11,14,12,15,17,16,7,8,13,19,18,9,4,6,3,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:35OOOOO1O1CC3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s7;s8;s2s9;s12;s13s14;s1;s2;s3s5s16;s4s6s17;s7;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s16;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000234327 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.13549999999987 0 1 AuxInfo=1/0/N:10,11,14,12,15,17,16,7,8,13,19,18,9,4,6,3,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:35OOOOO1O1CC3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s7;s8;s2s9;s12;s13s14;s1;s2;s3s5s16;s4s6s17;s7;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s16;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2866.inp" -scrdir="/scratch/" chk=000234327-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 000234327 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000203 0.000057 0.093160 0.029131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.211771e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1483.2361553399 222 520 222 71 71 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 35 35 35 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 0 252.13549999999987 AuxInfo=1/0/N:10,11,14,12,15,17,16,7,8,13,19,18,9,4,6,3,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:35OOOOO1O1CC3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s7;s8;s2s9;s12;s13s14;s1;s2;s3s5s16;s4s6s17;s7;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s16;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.761602 0.000000 3.685132 4.810125 0.000000 6.294562 3.670111 7.037670 0.000000 2.884717 4.721619 2.327527 7.360289 0.000000 4.808505 2.867578 4.854732 2.332206 5.232848 0.000000 2.886026 4.967681 5.426646 8.093505 3.387856 6.625425 0.000000 2.437906 3.721687 5.270633 6.649688 3.498675 5.357450 1.529895 0.000000 1.420029 2.405117 4.463311 5.651067 3.268437 4.331317 2.568040 1.417910 0.000000 3.847453 5.819023 6.802402 9.032371 4.871972 7.829364 1.553255 2.532675 3.566474 0.000000 4.076575 6.040081 5.719345 8.810929 3.417464 7.162976 1.550046 2.549593 3.685855 2.562317 0.000000 3.725384 4.225987 6.367033 6.521387 4.578852 5.528133 2.565744 1.420024 2.432901 3.179119 3.106431 0.000000 2.474333 1.420426 5.014295 4.310708 4.247806 3.351847 3.878532 2.469895 1.425791 4.746728 4.878079 2.810818 0.000000 4.238352 3.765577 6.738884 5.408668 5.291870 4.787955 3.866381 2.465254 2.819562 4.466785 4.431572 1.407035 2.433471 0.000000 3.761530 2.500863 6.147078 4.146995 5.161534 3.637356 4.392110 2.862460 2.461315 5.127130 5.181179 2.447754 1.409819 1.413489 0.000000 1.459735 2.890394 2.384811 6.031543 2.496263 4.252766 4.009623 3.580312 2.462505 5.166558 4.886558 4.776994 3.084152 5.114228 4.422344 0.000000 4.207776 1.447407 5.804007 2.390547 5.948885 2.489748 6.285632 4.925151 3.732022 7.093930 7.284916 5.128664 2.458183 4.307666 2.895763 4.182331 0.000000 2.483489 4.067689 1.403372 6.757366 1.245433 4.649248 4.037969 3.893778 3.191825 5.426277 4.434117 5.047244 3.970050 5.547927 5.099099 1.526052 5.264875 0.000000 4.963181 2.474597 5.702392 1.400943 5.992285 1.243723 6.869033 5.489028 4.404634 7.889999 7.601971 5.561834 3.163420 4.643200 3.323606 4.644683 1.531873 5.365162 0.000000 2.340321 4.856727 4.684421 8.186505 2.831033 6.580508 1.103071 2.135959 2.600175 2.167360 2.157784 3.440807 4.023437 4.600117 4.842659 3.328066 6.264744 3.343153 6.881441 0.000000 3.610506 5.456500 6.924119 8.803651 5.259380 7.773164 2.208225 2.780099 3.463592 1.105011 3.528736 3.509933 4.544206 4.593916 5.037635 5.022676 6.714078 5.577334 7.690995 2.517738 0.000000 4.629164 6.232982 7.609287 9.180271 5.586527 8.132108 2.209732 2.820644 4.044911 1.106504 2.844937 2.939271 5.025753 4.194915 5.101578 5.966659 7.386302 6.211817 8.138366 3.099243 1.788607 0.000000 4.520148 6.751500 7.162846 10.045548 5.212474 8.731031 2.195759 3.493576 4.476055 1.106019 2.791541 4.195449 5.744145 5.527932 6.197145 5.735313 8.076997 5.845332 8.860608 2.509908 1.791547 1.788383 0.000000 3.999712 5.843276 4.958028 8.409028 2.635446 6.579218 2.191719 2.799851 3.660155 3.519466 1.102910 3.400391 4.769536 4.539849 5.131156 4.499783 7.048237 3.773298 7.173674 2.483023 4.371323 3.863993 3.790324 0.000000 4.716387 6.942707 6.147314 9.847570 3.891122 8.140516 2.190260 3.503934 4.570907 2.784809 1.106225 4.138332 5.852482 5.497814 6.240884 5.485741 8.245108 4.941038 8.605970 2.500050 3.794675 3.166569 2.556448 1.790742 0.000000 4.834922 6.454312 6.609808 8.955241 4.309854 7.462852 2.214608 2.843611 4.161052 2.855231 1.106453 2.864045 5.161112 4.161570 5.163881 5.717015 7.583123 5.323968 7.849089 3.097110 3.877005 2.692373 3.181964 1.795631 1.785477 0.000000 4.607035 5.320774 7.137540 7.490425 5.147065 6.511054 2.759062 2.174187 3.425688 3.093359 2.913344 1.095356 3.906117 2.167880 3.436205 5.688047 6.201193 5.800122 6.584903 3.806308 3.655282 2.539461 3.990556 3.401556 3.849624 2.313765 0.000000 5.333511 4.662892 7.713950 5.699621 6.239591 5.363914 4.740208 3.455204 3.914655 5.203503 5.121032 2.175221 3.424324 1.095175 2.171225 6.182144 4.965994 6.556901 5.163641 5.570231 5.383831 4.732519 6.241543 5.255407 6.171105 4.642785 2.498917 0.000000 4.660146 2.790209 6.787507 3.357382 6.043564 3.422306 5.486259 3.956653 3.461946 6.181501 6.236955 3.433694 2.189920 2.172003 1.094352 5.156619 2.599196 5.879627 2.856824 5.919668 6.040562 6.100778 7.262787 6.138296 7.309156 6.164637 4.330576 2.488453 0.000000 2.057093 3.525367 2.592612 6.688066 3.204930 5.035290 4.656889 4.428820 3.332301 5.641223 5.614653 5.700168 3.953978 6.077429 5.344728 1.102625 4.751374 2.152713 5.344135 3.811319 5.369190 6.544884 6.089615 5.300832 6.066150 6.523817 6.589186 7.158277 6.040765 0.000000 2.134523 2.197001 2.661759 5.004398 3.164883 3.255070 4.729871 3.974038 2.679652 5.896109 5.583689 4.949046 2.749989 4.978234 4.043099 1.105098 3.288273 2.155953 3.627495 4.220079 5.713800 6.580840 6.584683 5.134212 6.307860 6.291688 5.952012 5.989838 4.584564 1.790413 0.000000 4.618195 2.040367 6.004193 2.758821 6.487143 3.071038 6.993691 5.734697 4.440137 7.753839 8.077304 6.085149 3.330773 5.347004 3.946034 4.433313 1.103965 5.637466 2.148805 6.839024 7.270771 8.137255 8.689474 7.840746 8.979201 8.465079 7.168749 6.029874 3.665619 4.766440 3.510752 0.000000 4.776388 2.135321 6.788738 2.528957 6.685396 3.274939 6.527057 5.093829 4.085250 7.159383 7.561723 5.052991 2.718589 4.056803 2.708496 5.021732 1.105572 6.122730 2.174087 6.657466 6.735405 7.311003 8.199270 7.444613 8.552010 7.728995 6.068880 4.549408 2.153921 5.611638 4.236939 1.786299 0.000000 4.437856 5.640389 0.995409 7.661199 2.414498 5.390693 5.757724 5.725213 5.103558 7.189221 5.788859 6.759950 5.707740 7.195695 6.730874 3.263252 6.603921 1.973392 6.356541 5.057928 7.443145 7.965559 7.471017 4.916268 6.139762 6.662584 7.432113 8.120007 7.384467 3.525529 3.563565 6.871270 7.572011 0.000000 6.912024 4.429174 7.228457 0.995614 7.633076 2.431178 8.630677 7.208730 6.265206 9.664652 9.209853 7.041088 4.986053 5.931782 4.768454 6.524205 3.271276 7.068378 1.976000 8.728084 9.519902 9.800022 10.660718 8.714127 10.251378 9.332388 7.966510 6.152456 3.994173 7.215099 5.481282 3.626606 3.491781 7.754950 0.000000 C13H16O6 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 0 252.13549999999987 AuxInfo=1/0/N:10,11,14,12,15,17,16,7,8,13,19,18,9,4,6,3,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:35OOOOO1O1CC3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s7;s8;s2s9;s12;s13s14;s1;s2;s3s5s16;s4s6s17;s7;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s16;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4847349 0.2669625 0.1995677 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= 10731 NPrTT= 55062 LenC2= 9581 LenP2D= 30887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.61D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -954.705190055743 -954.558228125758 0.146961929984 -954.965383226692 -0.407155100933 -954.855621246626 0.109761980066 -955.097278067416 -0.241656820790 -955.138571259964 -0.041293192548 -955.140231657923 -0.001660397959 -955.140475527832 -0.000243869909 -955.140502436551 -0.000026908720 -955.140507303841 -0.000004867290 -955.140544578166 -0.000037274325 -955.140544834507 -0.000000256342 -955.140545005385 -0.000000170878 -955.140545101661 -0.000000096276 -955.140545148249 -0.000000046588 -955.140545149722 -0.000000001473 -955.140545149720 0.000000000002 -955.140545149749 -0.000000000029 -955.140545150 18 9.507537779441e+02 -5.202399352450e+03 1.813268874016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922925. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.98D+02 8.78D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.28D+02 3.30D+00. 105 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.70D-01 4.16D-02. 105 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.86D-04 1.08D-03. 71 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.67D-08 2.07D-05. 10 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 3.23D-12 2.70D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.32D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 504 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.339 1.317 162.655 8.695 12.037 121.117 332.921 -2.225 294.132 33.878 46.408 221.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2725.300S 2017-12-15T14:04:12.000+01:00 -18.83354 -18.81447 -18.81076 -18.79148 -18.78505 -18.77319 -10.06024 -10.04126 -9.99030 -9.96942 -9.96401 -9.95731 -9.90920 -9.90820 -9.90490 -9.89594 -9.89015 -9.87094 -9.86409 -1.04045 -1.02178 -0.99009 -0.96201 -0.95821 -0.94127 -0.77944 -0.72389 -0.71081 -0.69492 -0.65702 -0.65158 -0.59761 -0.59373 -0.56982 -0.55387 -0.53128 -0.50408 -0.48027 -0.47910 -0.46197 -0.46006 -0.44843 -0.43581 -0.43061 -0.42082 -0.41135 -0.40716 -0.39391 -0.38143 -0.37589 -0.36599 -0.36283 -0.35381 -0.34472 -0.34267 -0.33666 -0.33364 -0.32163 -0.31040 -0.29928 -0.29526 -0.28690 -0.28129 -0.27843 -0.27506 -0.26804 -0.25693 -0.24735 -0.23498 -0.20563 -0.19257 -0.07392 -0.05338 -0.03035 -0.02777 0.00873 0.02550 0.03856 0.06766 0.08127 0.09877 0.10147 0.11024 0.11756 0.12742 0.13438 0.13568 0.13871 0.14194 0.14229 0.15561 0.15873 0.16614 0.17205 0.17852 0.18261 0.18627 0.19136 0.20107 0.20227 0.20759 0.21351 0.22645 0.22782 0.23650 0.24927 0.26185 0.27189 0.28122 0.28438 0.28672 0.28859 0.29409 0.30557 0.31546 0.32558 0.32855 0.33345 0.33908 0.34833 0.35026 0.35500 0.36999 0.37343 0.38112 0.38878 0.39875 0.40525 0.40944 0.41771 0.42212 0.43616 0.44769 0.45518 0.45973 0.47358 0.47622 0.48537 0.49431 0.50156 0.51758 0.53463 0.55326 0.57446 0.57679 0.59556 0.61129 0.62170 0.62625 0.62799 0.65143 0.65478 0.66150 0.66955 0.70564 0.71888 0.73166 0.74571 0.76247 0.76415 0.80700 0.82582 0.83254 0.85226 0.86196 0.88484 0.89114 0.90921 0.91836 0.92704 0.93686 0.94616 0.96687 0.97891 0.99347 1.00492 1.00885 1.04117 1.06438 1.07150 1.07379 1.11002 1.11903 1.13216 1.14087 1.17106 1.19205 1.20350 1.21286 1.22747 1.25454 1.26577 1.28706 1.31616 1.32663 1.40404 1.47589 1.57225 1.57369 1.66710 1.68437 1.76184 1.80318 22.30199 22.35249 22.36439 22.53261 22.55570 22.57917 22.58099 22.62749 22.65041 22.67680 22.69866 22.72302 22.79837 41.42837 41.44379 41.50428 41.52094 41.55182 41.56514 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 35 O O O O O O 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 -0.276081 -0.279050 -0.414661 -0.413726 -0.224660 -0.205704 -0.206223 0.467388 -0.010461 -0.706034 -0.717811 -0.415668 0.301293 -0.273204 -0.363436 -0.378937 -0.394004 0.210982 0.195199 0.253260 0.228268 0.207979 0.212553 0.261595 0.206228 0.196021 0.236707 0.222600 0.234503 0.261043 0.288861 0.276805 0.251152 0.380653 0.386571 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 O O O O O O C C C C C C C C C C C C C -0.276081 -0.279050 -0.034008 -0.027155 -0.224660 -0.205704 0.047037 0.467388 -0.010461 -0.057234 -0.053967 -0.178961 0.301293 -0.050604 -0.128933 0.170967 0.133953 0.210982 0.195199 0.00000 1.39486961e+00 -1.02690462e-01 -1.03843245e-01 1.98339319e+02 1.31724235e+00 1.62655046e+02 8.69481848e+00 1.20368512e+01 1.21117291e+02 -8.0811 -7.0971 -2.6880 -0.0010 -0.0006 -0.0001 17.9757 26.8061 32.5798 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4216 26.5134 32.4694 37.8266 44.5385 52.4294 70.3571 78.0278 150.1856 167.4932 182.1621 202.0757 216.8806 235.9242 261.3849 269.8102 282.4134 293.9445 316.0120 360.9398 406.2280 444.8045 458.0550 475.7812 486.8026 496.2451 523.1665 552.0986 577.1353 597.8956 610.5573 622.1739 632.0578 638.8623 657.9852 743.3380 775.5418 788.9406 826.6859 833.1206 838.2776 873.7148 920.8229 925.1185 955.0344 959.1322 989.0358 1001.1879 1014.9312 1030.3065 1045.4402 1056.0659 1070.2768 1101.3027 1116.6963 1156.0636 1168.7044 1185.6141 1212.5032 1232.5861 1243.0089 1256.4991 1262.1388 1273.4105 1318.9042 1323.8573 1349.5424 1357.3950 1372.8940 1382.5545 1393.1919 1438.7178 1449.5136 1453.8512 1457.8122 1465.9201 1469.3884 1479.2184 1489.3097 1585.4973 1604.0402 1682.8787 1686.8316 2970.8519 2975.3560 3012.8513 3017.4562 3041.6854 3060.4039 3074.6856 3078.1632 3079.9857 3091.6345 3097.3010 3129.2281 3145.0187 3163.7438 3516.7759 3516.8772 8.2977 4.9529 5.1999 7.1477 7.9034 3.3415 6.6424 5.2147 3.3082 3.4528 4.1688 4.5265 1.0891 1.2413 2.7969 4.5640 3.5396 4.6773 3.6863 5.3379 3.3258 3.0189 4.1661 2.4138 2.3199 3.2558 4.9410 3.6615 3.5776 4.6163 2.8415 1.9747 2.8594 1.7006 4.2510 1.6772 5.0577 2.9932 4.6475 4.6947 4.1895 1.4068 1.5732 1.7763 1.4234 1.3381 6.4620 2.3803 2.2286 2.9412 2.5088 1.8441 3.2999 1.9949 2.6500 2.9317 1.9165 1.2421 1.2249 1.1843 1.6974 1.6707 1.9691 2.1382 1.3964 1.5724 1.6025 1.5488 1.1934 3.1117 1.3746 1.2184 1.2799 2.1845 1.8281 1.0537 1.0463 1.0622 1.0937 6.3607 7.4180 8.7780 8.9909 1.0349 1.0361 1.0601 1.0597 1.0873 1.0996 1.0977 1.0979 1.1014 1.1014 1.0991 1.0856 1.0913 1.0987 1.0643 1.0643 0.0015 0.0021 0.0032 0.0060 0.0092 0.0054 0.0194 0.0187 0.0440 0.0571 0.0815 0.1089 0.0302 0.0407 0.1126 0.1958 0.1663 0.2381 0.2169 0.4097 0.3234 0.3519 0.5150 0.3219 0.3239 0.4724 0.7968 0.6576 0.7021 0.9723 0.6241 0.4504 0.6730 0.4090 1.0844 0.5460 1.7923 1.0977 1.8713 1.9199 1.7346 0.6327 0.7859 0.8957 0.7649 0.7253 3.7243 1.4058 1.3525 1.8395 1.6155 1.2118 2.2271 1.4255 1.9470 2.3085 1.5423 1.0287 1.0610 1.0601 1.5452 1.5541 1.8482 2.0429 1.4311 1.6237 1.7196 1.6813 1.3253 3.5044 1.5720 1.4859 1.5844 2.7204 2.2890 1.3341 1.3310 1.3693 1.4293 9.4208 11.2452 14.6471 15.0729 5.3814 5.4041 5.6695 5.6849 5.9269 6.0680 6.1143 6.1291 6.1557 6.2025 6.2121 6.2634 6.3596 6.4793 7.7552 7.7556 0.9534 0.7853 0.5614 0.9938 0.5549 0.3905 2.4150 0.8961 1.7185 2.7166 0.7143 2.0869 0.2677 0.3354 0.2751 4.0264 1.8229 1.2651 2.6876 2.3020 3.7434 27.0135 24.7495 44.0372 28.0839 5.3739 5.7247 10.9882 21.9130 11.8743 37.0330 75.6885 67.5543 84.6384 27.4145 47.0107 9.4450 25.3254 0.9038 9.7902 6.9238 0.4692 5.2623 6.8667 0.3929 0.4152 258.9003 131.7904 6.3889 364.5410 156.9458 20.4744 21.0167 11.5953 3.8258 35.8234 12.5371 6.3095 12.0766 17.6905 93.2989 7.9599 18.0150 31.2480 6.4259 4.4787 34.1843 16.6516 17.4772 5.4676 16.5205 8.9349 69.9631 55.4131 49.3592 5.1255 2.2829 3.5785 26.8656 28.3905 17.6802 220.3448 171.5554 31.5974 48.5059 36.2327 36.8162 7.3542 1.8364 81.6502 38.7143 5.0670 2.0816 19.6170 2.4005 24.3040 19.0872 22.4680 35.1063 8 8 8 8 8 8 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 -0.01 0.02 -0.01 0.02 0.11 -0.13 -0.17 0.07 0.02 0.16 -0.19 0.24 -0.20 0.07 0.09 0.25 -0.24 -0.12 -0.01 -0.02 0.04 0.00 0.02 -0.02 0.00 0.05 -0.05 0.06 -0.05 0.07 -0.07 -0.04 0.06 0.01 0.04 -0.04 0.01 0.08 -0.09 0.02 0.07 -0.08 0.02 0.09 -0.10 -0.07 0.05 -0.01 0.00 0.01 0.01 -0.15 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