Gaussian 09 GINC-KIMIK2074 CBGUSER 000154716 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.22299999999984 0 1 AuxInfo=1/0/N:15,16,14,18,13,17,12,19,7,8,11,9,10,6,4,5,2,3,1/E:(1,2)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:36SO1O1NNN2CCC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s4;s5s7;s1;s6s9;s10;s9;s11;s12s13;s5;s5;s11;s17;s6s18;s7;s7;s8;s8;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9867.inp" -scrdir="/scratch/" chk=000154716.chk nprocshared=4 mem=3GB #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 000154716 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 32 16 16 14 14 14 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 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 2 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 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 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 R36 R37 1 1 1 1 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 2 3 4 9 7 24 8 15 16 10 19 8 20 21 22 23 10 12 11 13 17 14 25 14 26 27 28 29 30 31 32 33 18 34 19 35 36 1.4543 1.454 1.7071 1.7555 1.4699 1.0276 1.4572 1.4642 1.4643 1.3465 1.3528 1.5219 1.0958 1.0931 1.0987 1.0979 1.3923 1.397 1.4107 1.4052 1.4014 1.3892 1.0858 1.392 1.0877 1.0857 1.0958 1.096 1.0958 1.0943 1.0961 1.097 1.3875 1.0877 1.3802 1.0835 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 2 2 2 3 3 4 1 1 7 8 8 15 10 4 4 4 8 8 20 5 5 5 7 7 22 1 1 10 6 6 9 10 10 13 9 9 14 11 11 14 12 12 13 5 5 5 28 28 29 5 5 5 31 31 32 11 11 18 17 17 19 6 6 18 1 1 1 1 1 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 4 9 4 9 9 7 24 24 15 16 16 19 8 20 21 20 21 21 7 22 23 22 23 23 10 12 12 9 11 11 13 17 17 14 25 25 14 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 18 34 34 19 35 35 18 36 36 119.6985 108.8884 108.4185 108.861 107.4122 102.1374 120.0197 118.1051 115.9269 110.6405 110.6524 110.2487 118.2122 109.2969 108.6931 107.8387 110.6052 111.6219 108.7004 110.2939 111.4845 109.6859 109.9168 108.694 106.6633 120.5953 117.7871 121.6176 120.0897 121.8522 118.0581 120.3341 118.0821 121.5838 120.021 121.9025 118.076 120.3925 120.6145 118.993 119.5766 120.2666 120.1568 110.6162 112.1562 110.5553 108.4135 106.5269 108.3739 111.9496 112.5464 110.3013 109.4484 104.6947 107.5184 120.2036 120.7114 119.0849 117.5323 121.1733 121.2944 124.1176 115.0488 120.8336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 24 24 24 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 19 19 10 10 4 4 4 20 20 20 21 21 21 1 1 12 12 1 1 10 10 6 6 9 9 10 10 17 17 10 10 13 13 9 9 25 25 11 11 26 26 11 11 34 34 17 17 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 4 4 4 4 4 4 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 10 10 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 7 24 7 24 7 24 10 12 10 12 10 12 8 20 21 8 20 21 7 22 23 7 22 23 28 29 30 28 29 30 31 32 33 31 32 33 9 11 18 36 5 22 23 5 22 23 5 22 23 6 11 6 11 14 25 14 25 13 17 13 17 14 26 14 26 18 34 18 34 13 27 13 27 12 27 12 27 19 35 19 35 6 36 6 36 -54.5354 153.695 173.3798 21.6102 59.9938 -91.7758 -175.1552 4.8714 -44.4852 135.5414 69.9707 -110.0028 148.9328 -90.2628 27.412 -58.7086 62.0957 179.7705 -178.3731 59.224 -58.6874 59.1327 -63.2702 178.8183 176.5841 -62.2458 58.8309 -60.6864 60.4837 -178.4396 -73.2508 50.5287 170.6011 164.0267 -72.1938 47.8786 179.9927 -0.001 -0.0001 179.9912 178.856 -57.8239 58.5721 59.2239 -177.456 -61.06 -61.9398 61.3802 177.7762 0.0319 -179.9742 -179.9957 -0.0018 179.9719 0.2145 -0.0012 -179.7587 179.9898 0.0024 -0.004 -179.9914 0.0128 179.9876 179.9997 -0.0255 -0.0029 179.9987 -179.9901 0.0115 0.01 -179.9397 179.7766 -0.1731 -0.0157 179.934 -179.9909 -0.0412 0.002 -179.9949 -179.9997 0.0034 -0.0004 -179.9913 179.9964 0.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 10290 LenP2D= 32528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.81D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00442 0.00567 0.00842 0.00861 0.00921 0.01348 0.01736 0.02044 0.02050 0.02103 0.02115 0.02148 0.02170 0.02200 0.02218 0.02233 0.02248 0.02303 0.02346 0.02417 0.02448 0.03124 0.04407 0.04697 0.05630 0.05686 0.07051 0.07076 0.07470 0.07512 0.08698 0.09213 0.09488 0.10423 0.10911 0.12238 0.12759 0.13768 0.15768 0.15824 0.15996 0.15999 0.16000 0.16000 0.16003 0.16004 0.16005 0.16017 0.16039 0.16122 0.17913 0.18114 0.18313 0.19453 0.21256 0.22076 0.22206 0.22387 0.22503 0.23417 0.23889 0.24615 0.24875 0.25611 0.27618 0.30271 0.31286 0.33842 0.33910 0.34025 0.34093 0.34125 0.34150 0.34159 0.34232 0.34427 0.34476 0.35082 0.35091 0.35272 0.35317 0.35401 0.35573 0.36336 0.36519 0.36990 0.37652 0.39744 0.42958 0.43345 0.43916 0.45023 0.45620 0.46731 0.47783 0.48089 0.48735 0.53259 0.55143 0.57262 0.94036 RFO step: Lambda=-2.88135963D-07. 1 2 3 0.00178107 0.00000221 0.00000000 0.00000154 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A59 A60 A61 A62 A63 A64 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 D81 D82 D83 D84 D85 3.08284 3.05598 3.47230 3.62267 2.79779 1.96879 2.79617 2.79211 2.79336 2.62611 2.54475 2.92649 2.09751 2.08820 2.11147 2.09121 2.69768 2.62430 2.74035 2.70733 2.70811 2.70523 2.07023 2.63858 2.07179 2.06825 2.08824 2.11588 2.08756 2.08456 2.11576 2.08741 2.63741 2.07114 2.70543 2.06670 2.07062 2.10875 1.87245 1.83172 1.88137 1.88427 1.87381 2.00877 1.80274 2.03092 1.96078 1.97707 1.95092 2.05616 1.88629 1.98099 1.87652 1.90367 1.92453 1.89171 1.94647 1.97509 1.88225 1.89020 1.89846 1.86856 2.08986 2.04568 2.14602 2.09494 2.13917 2.04888 2.08501 2.04672 2.15145 2.07717 2.08562 2.12039 2.10728 2.07510 2.10079 2.10143 2.08081 2.10088 1.91233 1.98029 1.91677 1.88192 1.88441 1.88545 1.93055 1.97187 1.90926 1.88343 1.87879 1.88714 2.08776 2.08399 2.11143 2.07771 2.11979 2.08561 2.15792 2.02849 2.09675 -0.57454 -2.80702 -2.87074 1.17997 1.38642 -0.84606 2.81015 -0.39080 -1.20245 1.87978 0.82165 -2.37930 2.63698 -1.53235 0.55967 -1.53395 0.57990 2.67193 -2.80571 1.34112 -0.72235 1.24616 -0.89020 -2.95366 3.05335 -1.12565 0.98626 -0.98476 1.11943 -3.05184 -1.01766 1.09582 -3.08428 3.02910 -1.14061 0.96247 3.12181 -0.04195 0.01009 -3.13931 3.05433 -1.04444 0.98061 0.89312 3.07754 -1.18060 -1.18228 1.00214 3.02719 -0.11882 3.04381 3.08569 -0.03486 -3.06097 0.08459 0.01920 -3.11843 -3.09863 0.04222 0.02134 -3.12099 0.00680 -3.13949 -3.13400 0.00289 -0.01024 3.13326 3.13058 -0.00910 0.01078 3.13990 -3.13487 -0.00574 -0.02340 3.13081 3.12296 -0.00602 -0.01914 3.13624 3.12051 -0.00730 0.02045 -3.11305 -3.13465 0.01503 0.00007 -0.00002 0.00009 0.00005 0.00011 0.00001 0.00002 -0.00004 -0.00003 -0.00003 0.00005 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00005 -0.00001 -0.00006 0.00001 0.00001 0.00004 -0.00003 -0.00001 -0.00005 -0.00003 0.00010 0.00010 -0.00001 -0.00005 0.00005 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00003 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0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00195 -0.00185 -0.00192 -0.00182 -0.00206 -0.00196 0.00078 0.00074 0.00107 0.00102 0.00087 0.00082 -0.00165 -0.00174 -0.00149 -0.00181 -0.00190 -0.00165 0.00289 0.00300 0.00290 0.00239 0.00251 0.00240 -0.00047 -0.00038 -0.00034 -0.00007 0.00002 0.00006 0.00022 0.00014 0.00028 -0.00043 -0.00050 -0.00036 0.00028 0.00020 -0.00080 0.00109 -0.00020 -0.00023 -0.00047 -0.00019 -0.00023 -0.00047 0.00008 0.00005 -0.00019 -0.00017 -0.00010 -0.00011 -0.00004 0.00002 0.00004 -0.00004 -0.00002 0.00009 0.00009 0.00001 0.00002 0.00009 0.00004 0.00008 0.00004 0.00020 -0.00014 0.00020 -0.00013 0.00015 -0.00015 0.00012 -0.00017 -0.00017 0.00012 -0.00012 0.00017 -0.00075 -0.00057 -0.00041 -0.00023 0.00110 -0.00086 0.00092 -0.00104 3.08296 3.05607 3.47299 3.62309 2.79776 1.96870 2.79616 2.79201 2.79327 2.62607 2.54481 2.92669 2.09746 2.08827 2.11143 2.09118 2.69757 2.62428 2.74040 2.70733 2.70810 2.70520 2.07023 2.63865 2.07177 2.06825 2.08825 2.11584 2.08756 2.08459 2.11571 2.08743 2.63745 2.07111 2.70534 2.06671 2.07063 2.10900 1.87232 1.83155 1.88099 1.88441 1.87413 2.00902 1.80252 2.03085 1.96119 1.97703 1.95104 2.05617 1.88643 1.98099 1.87685 1.90352 1.92418 1.89173 1.94642 1.97514 1.88257 1.89011 1.89832 1.86846 2.08969 2.04565 2.14622 2.09506 2.13913 2.04879 2.08497 2.04676 2.15146 2.07705 2.08572 2.12041 2.10733 2.07521 2.10064 2.10143 2.08092 2.10077 1.91229 1.98038 1.91670 1.88197 1.88435 1.88548 1.93049 1.97186 1.90942 1.88342 1.87868 1.88717 2.08774 2.08405 2.11140 2.07771 2.11978 2.08561 2.15794 2.02847 2.09676 -0.57650 -2.80887 -2.87266 1.17814 1.38437 -0.84801 2.81093 -0.39006 -1.20138 1.88081 0.82251 -2.37848 2.63533 -1.53409 0.55819 -1.53576 0.57800 2.67028 -2.80282 1.34412 -0.71945 1.24855 -0.88769 -2.95126 3.05288 -1.12603 0.98593 -0.98483 1.11945 -3.05178 -1.01744 1.09596 -3.08400 3.02867 -1.14111 0.96211 3.12208 -0.04175 0.00929 -3.13822 3.05414 -1.04467 0.98014 0.89293 3.07731 -1.18107 -1.18219 1.00219 3.02700 -0.11899 3.04371 3.08558 -0.03490 -3.06095 0.08464 0.01916 -3.11844 -3.09855 0.04231 0.02136 -3.12097 0.00689 -3.13945 -3.13392 0.00293 -0.01004 3.13313 3.13078 -0.00923 0.01093 3.13976 -3.13474 -0.00591 -0.02357 3.13093 3.12284 -0.00585 -0.01989 3.13567 3.12010 -0.00753 0.02155 -3.11391 -3.13373 0.01400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000024 0.007932 0.001781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.640494e-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 R36 R37 1 1 1 1 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 2 3 4 9 7 24 8 15 16 10 19 8 20 21 22 23 10 12 11 13 17 14 25 14 26 27 28 29 30 31 32 33 18 34 19 35 36 1.6314 1.6172 1.8375 1.917 1.4805 1.0418 1.4797 1.4775 1.4782 1.3897 1.3466 1.5486 1.11 1.105 1.1173 1.1066 1.4275 1.3887 1.4501 1.4327 1.4331 1.4315 1.0955 1.3963 1.0963 1.0945 1.105 1.1197 1.1047 1.1031 1.1196 1.1046 1.3957 1.096 1.4317 1.0937 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A59 A60 A61 A62 A63 A64 2 2 2 3 3 4 1 1 7 8 8 15 10 4 4 4 8 8 20 5 5 5 7 7 22 1 1 10 6 6 9 10 10 13 9 9 14 11 11 14 12 12 13 5 5 5 28 28 29 5 5 5 31 31 32 11 11 18 17 17 19 6 6 18 1 1 1 1 1 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 4 9 4 9 9 7 24 24 15 16 16 19 8 20 21 20 21 21 7 22 23 22 23 23 10 12 12 9 11 11 13 17 17 14 25 25 14 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 18 34 34 19 35 35 18 36 36 120.8226 107.2834 104.9497 107.7943 107.9608 107.3614 115.0942 103.2894 116.363 112.3441 113.2778 111.7793 117.8092 108.0767 113.5022 107.5164 109.0724 110.2677 108.3872 111.5244 113.1645 107.845 108.3005 108.7737 107.0604 119.74 117.209 122.9581 120.0311 122.5652 117.3921 119.4622 117.2687 123.2691 119.0129 119.4973 121.4893 120.7384 118.8945 120.3665 120.4032 119.2214 120.3714 109.5684 113.4624 109.823 107.8259 107.9687 108.0286 110.6125 112.98 109.3925 107.9128 107.6467 108.1252 119.6201 119.4036 120.9762 119.0439 121.4548 119.4966 123.6399 116.2239 120.1347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 24 24 24 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 19 19 10 10 4 4 4 20 20 20 21 21 21 1 1 12 12 1 1 10 10 6 6 9 9 10 10 17 17 10 10 13 13 9 9 25 25 11 11 26 26 11 11 34 34 17 17 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 4 4 4 4 4 4 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 10 10 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 7 24 7 24 7 24 10 12 10 12 10 12 8 20 21 8 20 21 7 22 23 7 22 23 28 29 30 28 29 30 31 32 33 31 32 33 9 11 18 36 5 22 23 5 22 23 5 22 23 6 11 6 11 14 25 14 25 13 17 13 17 14 26 14 26 18 34 18 34 13 27 13 27 12 27 12 27 19 35 19 35 6 36 6 -32.9189 -160.8304 -164.4815 67.607 79.4361 -48.4754 161.0097 -22.3912 -68.8955 107.7037 47.077 -136.3239 151.0877 -87.7971 32.067 -87.8891 33.2261 153.0902 -160.7552 76.8404 -41.3874 71.3997 -51.0046 -169.2325 174.9438 -64.4952 56.5086 -56.4223 64.1386 -174.8576 -58.3074 62.7858 -176.7162 173.5545 -65.3523 55.1456 178.8663 -2.4037 0.5779 -179.8691 175.0004 -59.842 56.1849 51.1722 176.3299 -67.6432 -67.7394 57.4183 173.4451 -6.8081 174.3975 176.7969 -1.9976 -175.3806 4.8468 1.0999 -178.6727 -177.5387 2.419 1.2229 -178.8194 0.3898 -179.8794 -179.5652 0.1656 -0.5869 179.5227 179.369 -0.5213 0.6175 179.9032 -179.6146 -0.3289 -1.3406 179.3821 178.9325 -0.3448 -1.0966 179.6934 178.792 -0.418 1.1719 -178.3644 -179.6024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.22299999999984 AuxInfo=1/0/N:15,16,14,18,13,17,12,19,7,8,11,9,10,6,4,5,2,3,1/E:(1,2)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:36SO1O1NNN2CCC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s4;s5s7;s1;s6s9;s10;s9;s11;s12s13;s5;s5;s11;s17;s6s18;s7;s7;s8;s8;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.454285 0.000000 1.453989 2.514805 0.000000 1.707089 2.576133 2.575465 0.000000 5.139546 5.236109 6.276528 3.728210 0.000000 2.980996 4.379896 2.805919 3.222710 6.335116 0.000000 2.754164 3.157222 3.933765 1.469881 2.444995 4.110726 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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 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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|36 H 1S|2S 0.74089 1.22759 0.97499 1.00617 1.14856 0.40369 1.79918 1.79897 1.80062 0.20812 0.20824 0.20771 0.74317 0.73557 0.75818 0.37512 0.36217 0.35236 1.13253 0.85904 0.95784 1.01250 1.16945 1.00866 1.23193 0.41497 0.30491 0.46024 1.13257 0.85900 0.96115 1.02416 1.14124 1.22970 1.02883 0.40286 0.44082 0.31004 1.15922 0.83112 0.80720 0.81853 1.07368 0.97270 1.04843 0.35338 0.25983 0.29474 1.15937 0.83092 0.83577 0.71735 0.98368 1.01736 1.02395 0.14864 0.14715 0.18589 1.15970 0.83027 0.88617 0.74807 0.98466 0.90398 1.05617 0.23412 0.01115 0.17906 1.17428 0.81419 0.73347 0.62679 0.86601 0.96474 0.82162 0.07793 0.19626 0.07384 1.17431 0.81413 0.73569 0.60607 0.86504 0.94079 0.84643 0.06413 0.20737 0.09847 1.17422 0.81370 0.74266 0.57088 0.86526 0.91522 0.89059 0.14244 0.10198 0.02301 1.17423 0.81364 0.76536 0.32435 0.87644 0.88166 0.88654 0.06013 0.03489 0.13065 1.17425 0.81377 0.76160 0.35596 0.86296 0.89088 0.90727 -0.02071 -0.01861 -0.17599 1.17436 0.81397 0.75720 0.54006 0.85807 0.88815 0.88209 0.15254 0.19641 -0.00713 1.17437 0.81395 0.75589 0.56502 0.85325 0.86923 0.90234 0.20497 0.14059 0.14431 1.17435 0.81408 0.75486 0.52779 0.84361 0.88091 0.90958 0.07722 0.12729 0.12309 1.17426 0.81429 0.73643 0.67349 0.83399 0.92040 0.94326 0.12295 0.18716 0.22726 1.17424 0.81432 0.73441 0.68881 0.94793 0.83721 0.91783 0.22768 0.11971 0.19319 1.17437 0.81396 0.75800 0.53934 0.84442 0.86652 0.91415 0.17263 0.08579 0.16065 1.17433 0.81410 0.75691 0.49335 0.85994 0.89156 0.89722 0.16133 0.15670 -0.03274 1.17439 0.81408 0.77207 0.48695 0.82241 0.84804 0.93371 0.17852 0.17903 0.18039 0.51867 0.24593 0.51935 0.21796 0.51646 0.27207 0.52033 0.26950 0.48238 0.17883 0.51155 0.18840 0.51810 0.23467 0.51844 0.23212 0.51677 0.25402 0.51796 0.28587 0.51721 0.25481 0.51962 0.24470 0.51673 0.27735 0.51625 0.26082 0.51849 0.22763 0.51706 0.23787 0.52086 0.22108 -1.6641 -4.2015 -5.7845 7.3404 -98.6771 -121.0399 -126.5653 4.2183 7.7227 -16.1520 16.7503 -5.6124 -11.1379 4.2183 7.7227 -16.1520 -49.0252 -56.0434 -72.3354 -52.6208 -50.8165 -35.3811 -32.4343 -17.5902 -18.7749 -5.5093 -5142.9894 -1465.2597 -1392.9150 106.6030 26.7728 33.5489 -113.8101 74.6177 -106.7795 -1097.7509 -1092.4269 -453.7933 -35.2688 -3.0895 16.0179 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 0 262.22299999999984 AuxInfo=1/0/N:15,16,14,18,13,17,12,19,7,8,11,9,10,6,4,5,2,3,1/E:(1,2)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:36SO1O1NNN2CCC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s4;s5s7;s1;s6s9;s10;s9;s11;s12s13;s5;s5;s11;s17;s6s18;s7;s7;s8;s8;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631367 0.000000 1.617157 2.824901 0.000000 1.837463 2.796208 2.794214 0.000000 5.264548 5.212545 6.461984 3.773949 0.000000 3.112991 4.592801 3.456065 3.000242 6.068308 0.000000 2.806373 3.069280 4.111720 1.480528 2.503827 3.923304 0.000000 4.090800 4.323708 5.118904 2.452158 1.479671 4.970292 1.548631 0.000000 1.917033 2.819561 2.863945 3.025474 6.107060 2.440246 3.670397 5.151144 0.000000 2.903108 4.122338 3.505468 3.423781 6.451305 1.389677 4.150998 5.480696 1.427550 0.000000 4.239164 5.264233 4.792930 4.827549 7.547532 2.490682 5.382348 6.725281 2.458784 1.450131 0.000000 2.835153 3.041010 3.788677 4.164850 6.850852 3.727021 4.534053 6.077024 1.388719 2.474563 2.853162 0.000000 4.724831 5.376833 5.396745 5.625492 8.179042 3.777964 6.017443 7.476650 2.811766 2.489792 1.432659 2.453989 0.000000 4.181853 4.459051 4.997570 5.359488 7.866711 4.248725 5.661012 7.195649 2.430283 2.860261 2.459057 1.431549 1.396275 0.000000 6.522688 6.592665 7.567232 4.874761 1.477523 7.022645 3.803983 2.456581 7.402456 7.594157 8.680659 8.238075 9.425888 9.222917 0.000000 5.572096 5.072309 6.851893 4.436698 1.478183 6.968033 3.098199 2.470463 6.508326 7.123531 8.203979 7.014467 8.622906 8.086061 2.447204 0.000000 5.359675 6.542549 5.742515 5.650052 8.217251 2.857026 6.233551 7.408667 3.754253 2.461872 1.433068 4.285248 2.521654 3.788287 9.191865 9.053105 0.000000 5.448005 6.827897 5.674884 5.381967 7.919363 2.449292 6.073151 7.031196 4.215487 2.788321 2.445116 5.089955 3.778143 4.903195 8.727005 8.930863 1.395656 0.000000 4.451210 5.937505 4.628478 4.152829 6.856748 1.346624 4.981179 5.836083 3.654528 2.343224 2.799092 4.817284 4.229556 5.042639 7.635491 7.909542 2.436711 1.431654 0.000000 3.313314 3.647023 4.715489 2.175918 2.684702 3.715977 1.109954 2.180277 3.579013 3.846604 4.882807 4.370323 5.503264 5.282144 3.953229 3.402952 5.655519 5.561558 4.638059 0.000000 2.761885 2.408356 4.189892 2.097109 2.830264 4.608646 1.105027 2.192017 3.743886 4.556109 5.741331 4.322582 6.140218 5.537906 4.256034 2.859175 6.770970 6.795825 5.782142 1.796349 0.000000 4.153254 4.266933 4.962312 2.677752 2.176833 5.499467 2.175632 1.117342 5.553828 6.024321 7.362029 6.472311 8.094227 7.710313 2.904915 2.722206 8.110287 7.716485 6.440326 3.092625 2.494857 0.000000 4.468847 5.040212 5.306907 2.650783 2.101807 4.691727 2.173922 1.106619 5.398441 5.450625 6.673184 6.481599 7.599667 7.514257 2.546348 3.396743 7.157747 6.589311 5.351089 2.550194 3.092455 1.788454 0.000000 2.311233 3.605571 2.969903 1.041840 4.263023 2.165355 2.155757 2.968464 2.988851 2.931215 4.309716 4.296894 5.319438 5.314273 5.212425 5.155798 4.925558 4.486192 3.189276 2.451495 2.985848 3.358271 2.784759 0.000000 2.905582 2.527309 3.905515 4.383840 6.868041 4.590185 4.634986 6.151346 2.151021 3.455910 3.948550 1.095519 3.452431 2.210849 8.308141 6.808109 5.380292 6.150839 5.773655 4.632112 4.168222 6.421741 6.717323 4.752286 0.000000 5.820325 6.433200 6.443838 6.687276 9.101175 4.667684 7.029717 8.467893 3.908056 3.478286 2.184581 3.451131 1.096345 2.167783 10.321363 9.551899 2.758868 4.144048 4.890844 6.438544 7.161384 9.131161 8.559001 6.335600 4.365857 0.000000 5.018676 5.017658 5.837877 6.280548 8.588719 5.342739 6.473229 8.015577 3.416681 3.954621 3.453396 2.185627 2.166277 1.094471 9.982574 8.664465 4.683363 5.888427 6.117288 6.092973 6.214813 8.511115 8.418961 6.325269 2.538180 2.503886 0.000000 7.369406 7.312338 8.515668 5.795860 2.120829 7.842021 4.589325 3.406599 8.123580 8.325577 9.317109 8.853055 9.981353 9.764697 1.105048 2.669959 9.821012 9.420159 8.422586 4.578308 4.925929 3.896605 3.571331 6.140845 8.897797 10.824827 10.459565 0.000000 6.838108 6.863432 7.731327 5.208248 2.180387 7.588231 4.303421 2.810129 7.952129 8.218101 9.400019 8.821116 10.168166 9.905538 1.119673 2.796223 9.945224 9.429918 8.245812 4.691724 4.670374 2.822042 2.925265 5.623106 8.818298 11.110705 10.672533 1.797868 0.000000 6.639667 6.966191 7.592446 4.876652 2.123776 6.660042 3.990122 2.685881 7.396385 7.381323 8.426867 8.348329 9.299843 9.258855 1.104689 3.401270 8.776668 8.180982 7.100934 4.011862 4.681181 3.278180 2.302275 4.992979 8.556744 10.162418 10.090627 1.787360 1.799894 0.000000 4.944818 4.249827 6.335972 4.115599 2.133061 6.579753 2.761820 2.729050 5.781163 6.537779 7.570859 6.133506 7.850081 7.203045 3.405124 1.103104 8.537551 8.568252 7.619753 3.031699 2.200625 3.019320 3.765140 4.913485 5.847751 8.776145 7.712538 3.656314 3.825577 4.234783 0.000000 5.821859 5.238296 6.938288 4.738151 2.175040 7.513595 3.611311 2.806906 7.022797 7.723205 8.900608 7.554379 9.337251 8.731825 2.798970 1.119610 9.787749 9.619900 8.506387 4.177204 3.284245 2.594902 3.740675 5.545387 7.254919 10.312574 9.308769 3.126160 2.686006 3.818567 1.797245 0.000000 6.563899 6.008716 7.901913 5.443057 2.118843 7.802912 4.039285 3.415320 7.342925 7.917050 8.895324 7.759833 9.254378 8.731910 2.657329 1.104609 9.706405 9.617380 8.676878 4.130275 3.812537 3.759019 4.208973 6.098833 7.552973 10.121785 9.246991 2.400527 3.097921 3.651303 1.782069 1.800879 0.000000 6.353868 7.447741 6.739415 6.710482 9.139835 3.952985 7.221023 8.410439 4.642843 3.461309 2.190236 4.941695 2.767783 4.155959 10.109463 9.950249 1.095999 2.173390 3.442267 6.574873 7.718343 9.148130 8.167655 6.007136 6.026019 2.551663 4.872371 10.679714 10.908040 9.684171 9.406894 10.730154 10.545624 0.000000 6.483157 7.893445 6.627783 6.293980 8.648680 3.416823 6.965987 7.798388 5.307941 3.880565 3.449721 6.168592 4.690257 5.900057 9.331954 9.746212 2.176447 1.093652 2.188048 6.426411 7.754670 8.504689 7.246554 5.342690 7.236166 4.883247 6.841568 10.003628 10.042596 8.687062 9.455415 10.448863 10.395771 2.530462 0.000000 4.965820 6.501442 4.999375 4.354253 6.858283 2.077986 5.216099 5.802106 4.516026 3.322584 3.894601 5.768511 5.324400 6.101586 7.450498 8.035435 3.430784 2.196664 1.095726 4.963238 6.132970 6.360895 5.139879 3.317975 6.664569 5.975761 7.184124 8.280745 7.992716 6.803473 7.889182 8.574043 8.809532 4.353845 2.520274 0.000000 0.4921474 0.1902443 0.1684516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 10090 LenP2D= 31568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.59D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1216.34672352473 -1216.53331126905 -0.186587744317 -1216.68661454569 -0.153303276639 -1215.88168578510 0.804928760590 -1216.85428506936 -0.972599284261 -1216.91479695352 -0.060511884164 -1216.92420286071 -0.009405907184 -1216.92514820984 -0.000945349130 -1216.92535180702 -0.000203597181 -1216.92536771235 -0.000015905329 -1216.92494078114 0.000426931211 -1216.92494082814 -0.000000047004 -1216.92494148593 -0.000000657790 -1216.92494207478 -0.000000588850 -1216.92494216597 -0.000000091189 -1216.92494217098 -0.000000005012 -1216.92494217136 -0.000000000378 -1216.92494217145 -0.000000000095 -1216.92494217146 -0.000000000006 -1216.92494217144 0.000000000021 -1216.92494217 20 1.214233860160e+03 -6.098886592387e+03 2.045378464055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.54710053e-01 -1.65299545e+00 -2.27578682e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 7 7 7 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 1 -0.001185844 -0.098464365 -0.057462178 0.087597288 0.144360588 -0.036582473 -0.078856320 -0.012805468 0.149531674 0.030267619 -0.028465075 0.002992113 0.002990051 -0.005674846 -0.009345617 0.001175638 -0.028349860 0.024340454 -0.011833470 0.001572308 0.012738113 -0.006571349 -0.002671064 -0.002144148 -0.005346426 0.025967721 -0.045587218 -0.003731107 -0.002032661 0.000252252 -0.011011699 0.000694580 -0.016791085 0.013328196 0.001491356 0.016943789 0.001593484 0.013620084 -0.015578297 -0.017751558 -0.007202118 -0.019016344 -0.001009281 -0.009670105 -0.004948783 0.001931379 -0.001655243 -0.015537143 -0.016470766 -0.015791490 -0.005247632 -0.019412910 -0.004779743 -0.022053262 0.027151255 0.010192302 0.029635821 0.000884471 -0.005550485 -0.010949796 0.002015262 0.005543696 -0.001615081 0.003459196 0.009743197 0.009424547 -0.000081349 -0.006790441 0.001660575 -0.007244920 0.007333807 0.001228482 0.005814335 0.003569457 0.006672868 -0.004828804 -0.002914017 -0.003377838 0.000147778 0.003793337 -0.004502356 0.002656529 0.000586631 -0.005298796 0.009764495 0.006733625 0.009073751 -0.002292050 -0.004532046 0.004013796 -0.006125849 0.002661308 0.000280342 0.004036933 0.011288219 0.008149854 0.004931552 -0.003083567 -0.002383894 -0.002352168 0.001437174 -0.005934245 -0.003991914 -0.005392334 0.001021839 0.000352321 -0.004764463 0.006395915 0.149531674 0.028057553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1217.00801857843 -1217.00840412514 -0.000385546712 -1217.00834389316 0.000060231980 -1217.00840667918 -0.000062786017 -1217.00840963904 -0.000002959860 -1217.00845809289 -0.000048453851 -1217.00845821948 -0.000000126592 -1217.00845826283 -0.000000043346 -1217.00845865246 -0.000000389629 -1217.00845872915 -0.000000076699 -1217.00845874103 -0.000000011878 -1217.00845874112 -0.000000000084 -1217.00845874128 -0.000000000159 -1217.00845874124 0.000000000032 -1217.00845874 14 1.211991147001e+03 -5.964145664961e+03 1.979693184011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.293936 -18.754426 -18.752397 -14.035914 -14.017573 -13.987957 -9.983683 -9.971419 -9.963170 -9.959700 -9.955507 -9.946729 -9.946064 -9.945638 -9.944320 -9.925362 -9.917382 -9.908539 -9.905689 -7.884448 -5.904075 -5.902474 -5.902127 -0.967379 -0.901731 -0.869620 -0.836907 -0.819251 -0.810976 -0.769279 -0.719358 -0.714039 -0.673703 -0.632933 -0.626402 -0.613771 -0.606622 -0.576601 -0.555959 -0.516507 -0.512253 -0.496386 -0.488646 -0.462890 -0.444366 -0.438171 -0.426657 -0.421514 -0.418207 -0.405626 -0.402724 -0.398522 -0.390955 -0.387750 -0.381574 -0.364468 -0.361258 -0.344434 -0.341312 -0.338641 -0.331783 -0.321137 -0.317614 -0.310541 -0.297652 -0.264305 -0.257122 -0.250556 -0.242340 -0.235580 -0.226138 -0.223556 -0.207502 -0.158706 -0.120244 -0.082502 -0.074321 -0.061695 -0.012518 -0.004984 0.004876 0.035726 0.070829 0.080711 0.087148 0.092606 0.098643 0.100294 0.105919 0.110608 0.112887 0.122021 0.123898 0.135769 0.140705 0.151775 0.155675 0.157258 0.162083 0.165480 0.184939 0.192627 0.193834 0.198466 0.202558 0.210578 0.218362 0.221180 0.227863 0.232330 0.237123 0.239360 0.249229 0.260138 0.266774 0.271240 0.278659 0.282452 0.298547 0.302748 0.310139 0.319154 0.322180 0.329308 0.332733 0.334713 0.343676 0.347334 0.349507 0.357468 0.364047 0.370084 0.371143 0.375730 0.381642 0.384990 0.394507 0.401792 0.413473 0.422061 0.431895 0.439304 0.451119 0.462769 0.475574 0.491448 0.501763 0.510174 0.520554 0.539051 0.557520 0.563591 0.585342 0.591416 0.596152 0.606168 0.623224 0.643204 0.647439 0.663122 0.682941 0.694236 0.708419 0.718285 0.730749 0.761956 0.771730 0.779190 0.796722 0.800329 0.815587 0.830959 0.858329 0.872158 0.894807 0.906168 0.919137 0.925674 0.931402 0.943386 0.952436 0.972667 0.980060 0.996738 1.016844 1.027834 1.052795 1.062524 1.073829 1.082951 1.103525 1.124993 1.128727 1.138590 1.154991 1.166953 1.187042 1.213216 1.225923 1.242859 1.288210 1.294273 1.363527 1.384340 1.414888 1.431977 1.479640 1.497832 1.597346 5.089472 5.120190 5.143763 7.409671 22.240814 22.427876 22.502957 22.511771 22.544218 22.566983 22.574214 22.595989 22.632029 22.644041 22.674642 22.695039 22.752372 31.465800 31.519035 31.521561 41.442280 41.461143 191.652030 121.098360 29.118916 29.118755 22.045618 22.046857 22.050401 15.953152 15.955274 15.952009 15.953461 15.954514 15.955041 15.954459 15.954362 15.955659 15.957886 15.958322 15.957931 15.957766 18.408121 17.470512 17.476130 17.477533 2.554312 1.830228 2.849706 1.771239 1.964779 1.589216 1.655703 1.704139 1.769103 1.726963 1.419806 2.015899 1.730640 1.610243 1.532178 1.850599 1.422690 1.463430 1.467772 1.303802 1.487235 1.324230 1.353405 1.731970 1.468187 1.316600 1.129361 1.470986 1.367931 1.287590 1.305964 2.042675 1.532529 1.435962 1.524008 1.082473 1.118254 1.211861 1.225787 1.324080 1.213567 1.254506 1.211932 1.907459 1.504021 2.047575 2.142775 2.265662 2.257170 1.817576 1.668762 1.533294 1.490119 3.322575 1.701728 2.860465 2.835826 1.853769 2.628349 1.226159 1.220228 1.302598 1.180428 1.946677 1.342462 1.262631 1.413901 1.352728 1.229536 1.214321 1.309607 1.191246 1.414818 1.318564 1.397282 1.628641 1.113821 1.264281 1.100783 1.187687 1.311940 1.246931 1.279803 1.173610 1.431072 1.485247 1.296204 1.454562 1.523354 1.566245 1.472742 1.505222 1.573759 1.346137 1.586426 1.814621 1.595542 1.552563 1.714255 1.861007 1.446686 1.932409 1.514605 1.648779 1.767264 1.807877 1.824520 1.783409 2.077048 2.006081 1.939965 2.011626 1.927245 2.071450 1.945104 1.719560 2.403471 2.296228 2.120772 2.002282 2.173482 2.269275 2.511276 2.074989 2.487604 2.096302 2.177138 2.502100 2.480273 2.187765 3.010199 2.139264 2.711115 2.183254 2.347107 2.519929 2.571533 2.364908 2.588697 2.382049 2.238859 2.176475 2.437377 2.603302 2.502385 2.435871 2.651259 2.479963 2.672551 2.870868 2.892713 2.825388 2.687585 2.927267 2.886835 2.960081 2.996103 2.904797 2.852279 2.717084 2.962810 2.620756 2.734885 3.113860 2.665685 2.785528 2.595768 2.754221 2.857138 2.690545 2.604363 2.840347 2.653734 2.988762 2.627203 2.902575 2.709223 2.814586 3.532374 3.404521 3.222016 3.220466 4.597762 3.948788 3.728641 4.506107 13.888875 13.823317 13.852971 29.750915 57.409946 57.407447 57.396226 57.405509 57.401267 57.400455 57.404440 57.396598 57.401989 57.384653 57.400518 57.390025 57.382730 80.073561 80.069477 80.072596 105.855101 105.853117 495.417137 1.211991147001D+03 PT5131.800S Fri Sep 1 02:25:21 2017 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 36 S O O N N N 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 H 1.148705 -0.552062 -0.530363 -0.618814 -0.050071 0.006644 -0.349137 -0.352426 -0.239955 0.052115 0.448620 -0.255740 -0.423910 -0.232786 -0.633503 -0.655316 -0.329828 -0.172697 -0.389598 0.235393 0.262692 0.211471 0.210171 0.338790 0.300047 0.247233 0.249434 0.229206 0.196166 0.227971 0.235682 0.205923 0.222932 0.253880 0.245071 0.258061 0.00000 -13.98796 -9.98368 -9.97142 -9.96317 -9.95970 -9.95551 -9.94673 -9.94606 -9.94564 -9.94432 -9.92536 -9.91738 -9.90854 -9.90569 -7.88445 -5.90408 -5.90247 -5.90213 -0.96738 -0.90173 -0.86962 -0.83691 -0.81925 -0.81098 -0.76928 -0.71936 -0.71404 -0.67370 -0.63293 -0.62640 -0.61377 -0.60662 -0.57660 -0.55596 -0.51651 -0.51225 -0.49639 -0.48865 -0.46289 -0.44437 -0.43817 -0.42666 -0.42151 -0.41821 -0.40563 -0.40272 -0.39852 -0.39095 -0.38775 -0.38157 -0.36447 -0.36126 -0.34443 -0.34131 -0.33864 -0.33178 -0.32114 -0.31761 -0.31054 -0.29765 -0.26431 -0.25712 -0.25056 -0.24234 -0.23558 -0.22614 -0.22356 -0.20750 -0.15871 -0.12024 -0.08250 -0.07432 -0.06169 -0.01252 -0.00498 0.00488 0.03573 0.07083 0.08071 0.08715 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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|36 H 1S|2S 0.74104 1.22736 0.97806 1.00493 1.13644 0.61225 1.79655 1.79698 1.79683 0.20929 0.20939 0.20839 0.69376 0.69611 0.70515 0.44109 0.44243 0.33672 1.13285 0.85892 0.97752 1.01583 1.11739 1.00036 1.14925 0.44855 0.38769 0.46303 1.13288 0.85887 0.98155 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0.223405 0.270025 0.211162 0.202633 0.338909 0.299389 0.243999 0.246559 0.221002 0.192090 0.223656 0.231513 0.193166 0.219512 0.253186 0.239736 0.252604 0.00000 -1.50950022e+00 -2.08758994e+00 -2.04552644e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8368 -5.3061 -5.1992 8.3611 -94.9432 -119.4657 -129.5475 0.3923 9.1108 -15.0929 19.7089 -4.8136 -14.8953 0.3923 9.1108 -15.0929 -65.3367 -95.9880 -28.5939 -62.4446 -51.8587 -39.9737 -37.6834 -24.6970 -12.8526 7.5034 -5784.0249 -1890.2940 -1091.8519 210.6018 -30.0215 147.7078 -105.4599 -101.8795 -73.9403 -1283.3239 -1160.4243 -487.4399 -26.8180 -23.2458 42.7972 0 -1217.0084587 9.612E-9 3.905E-5 14.6530855,-3.5787649,-11.0743206,0.2916374,6.7736677,-11.2211816 C01 [X(C13H17N3O2S1)] -1.5095002 -2.0875899 -2.0455264 @ -0.000081713 0.000042379 0.000076435 0.000046793 0.000040769 -0.000026201 -0.000009146 -0.000049465 -0.000015587 0.000021487 0.000006259 0.000089960 0.000061628 0.000004689 0.000032148 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0.000001470 -0.000002322 0.000006752 0.000013999 -0.000022655 0.000008672 -0.000008592 0.000003909 -0.000015071 -0.000004916 0.000000799 -0.000011964 0.000017020 0.000042219 262.22299999999984 AuxInfo=1/0/N:15,16,14,18,13,17,12,19,7,8,11,9,10,6,4,5,2,3,1/E:(1,2)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:36SO1O1NNN2CCC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s4;s5s7;s1;s6s9;s10;s9;s11;s12s13;s5;s5;s11;s17;s6s18;s7;s7;s8;s8;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000154716 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H17N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.22299999999984 0 1 AuxInfo=1/0/N:15,16,14,18,13,17,12,19,7,8,11,9,10,6,4,5,2,3,1/E:(1,2)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:36SO1O1NNN2CCC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s4;s5s7;s1;s6s9;s10;s9;s11;s12s13;s5;s5;s11;s17;s6s18;s7;s7;s8;s8;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22065.inp" -scrdir="/scratch/" chk=000154716-Freq.chk nprocshared=4 mem=3GB #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 000154716 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 32 16 16 14 14 14 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 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 2 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 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 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| 0.000240 0.000076 0.096951 0.028574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.406838e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1555.4528848880 232 536 232 74 74 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 36 36 36 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 0 262.22299999999984 AuxInfo=1/0/N:15,16,14,18,13,17,12,19,7,8,11,9,10,6,4,5,2,3,1/E:(1,2)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:36SO1O1NNN2CCC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s4;s5s7;s1;s6s9;s10;s9;s11;s12s13;s5;s5;s11;s17;s6s18;s7;s7;s8;s8;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631367 0.000000 1.617158 2.824901 0.000000 1.837462 2.796208 2.794213 0.000000 5.264547 5.212545 6.461984 3.773949 0.000000 3.112990 4.592800 3.456065 3.000242 6.068308 0.000000 2.806373 3.069279 4.111720 1.480529 2.503827 3.923304 0.000000 4.090800 4.323709 5.118904 2.452159 1.479671 4.970292 1.548632 0.000000 1.917033 2.819560 2.863944 3.025474 6.107061 2.440246 3.670397 5.151145 0.000000 2.903108 4.122338 3.505468 3.423781 6.451305 1.389677 4.150998 5.480696 1.427550 0.000000 4.239164 5.264232 4.792930 4.827549 7.547532 2.490682 5.382347 6.725281 2.458785 1.450131 0.000000 2.835153 3.041010 3.788677 4.164850 6.850852 3.727021 4.534053 6.077024 1.388719 2.474563 2.853163 0.000000 4.724831 5.376832 5.396745 5.625492 8.179042 3.777965 6.017443 7.476650 2.811766 2.489793 1.432659 2.453990 0.000000 4.181853 4.459050 4.997570 5.359487 7.866711 4.248724 5.661011 7.195649 2.430283 2.860261 2.459057 1.431548 1.396275 0.000000 6.522688 6.592666 7.567232 4.874762 1.477523 7.022645 3.803984 2.456581 7.402456 7.594157 8.680659 8.238075 9.425888 9.222917 0.000000 5.572095 5.072309 6.851893 4.436698 1.478183 6.968033 3.098199 2.470463 6.508326 7.123531 8.203978 7.014467 8.622906 8.086061 2.447204 0.000000 5.359675 6.542549 5.742516 5.650053 8.217251 2.857027 6.233552 7.408668 3.754254 2.461873 1.433068 4.285249 2.521654 3.788287 9.191866 9.053106 0.000000 5.448004 6.827896 5.674884 5.381966 7.919363 2.449293 6.073151 7.031196 4.215487 2.788320 2.445116 5.089955 3.778143 4.903195 8.727006 8.930863 1.395656 0.000000 4.451210 5.937504 4.628477 4.152828 6.856748 1.346624 4.981179 5.836083 3.654528 2.343223 2.799092 4.817284 4.229556 5.042638 7.635492 7.909542 2.436712 1.431654 0.000000 3.313313 3.647023 4.715488 2.175918 2.684702 3.715977 1.109953 2.180277 3.579013 3.846604 4.882807 4.370323 5.503264 5.282144 3.953229 3.402952 5.655519 5.561558 4.638059 0.000000 2.761885 2.408356 4.189892 2.097110 2.830264 4.608646 1.105027 2.192018 3.743887 4.556109 5.741331 4.322583 6.140219 5.537906 4.256035 2.859175 6.770971 6.795825 5.782142 1.796349 0.000000 4.153254 4.266933 4.962312 2.677752 2.176833 5.499467 2.175632 1.117341 5.553828 6.024320 7.362029 6.472310 8.094227 7.710313 2.904916 2.722206 8.110288 7.716485 6.440326 3.092625 2.494857 0.000000 4.468847 5.040212 5.306907 2.650784 2.101807 4.691728 2.173923 1.106618 5.398441 5.450624 6.673184 6.481599 7.599667 7.514257 2.546348 3.396743 7.157748 6.589311 5.351089 2.550194 3.092455 1.788454 0.000000 2.311233 3.605571 2.969904 1.041840 4.263023 2.165355 2.155757 2.968463 2.988851 2.931215 4.309717 4.296894 5.319438 5.314273 5.212425 5.155798 4.925559 4.486192 3.189276 2.451495 2.985849 3.358271 2.784759 0.000000 2.905581 2.527309 3.905515 4.383840 6.868041 4.590185 4.634985 6.151346 2.151021 3.455910 3.948550 1.095519 3.452431 2.210849 8.308141 6.808108 5.380292 6.150838 5.773655 4.632112 4.168222 6.421741 6.717323 4.752287 0.000000 5.820325 6.433200 6.443839 6.687277 9.101175 4.667684 7.029717 8.467894 3.908056 3.478287 2.184581 3.451131 1.096345 2.167784 10.321364 9.551899 2.758868 4.144049 4.890844 6.438544 7.161385 9.131162 8.559001 6.335600 4.365857 0.000000 5.018677 5.017659 5.837878 6.280548 8.588720 5.342739 6.473229 8.015578 3.416682 3.954622 3.453396 2.185628 2.166277 1.094471 9.982575 8.664465 4.683364 5.888427 6.117289 6.092973 6.214814 8.511115 8.418961 6.325270 2.538181 2.503885 0.000000 7.369406 7.312337 8.515668 5.795860 2.120829 7.842021 4.589325 3.406599 8.123580 8.325576 9.317108 8.853055 9.981352 9.764696 1.105048 2.669959 9.821012 9.420158 8.422585 4.578308 4.925929 3.896604 3.571332 6.140845 8.897797 10.824827 10.459565 0.000000 6.838108 6.863433 7.731327 5.208249 2.180387 7.588231 4.303421 2.810129 7.952129 8.218101 9.400019 8.821116 10.168167 9.905538 1.119673 2.796223 9.945225 9.429918 8.245813 4.691725 4.670374 2.822043 2.925265 5.623106 8.818299 11.110706 10.672534 1.797868 0.000000 6.639667 6.966190 7.592446 4.876653 2.123775 6.660042 3.990122 2.685881 7.396385 7.381323 8.426866 8.348329 9.299843 9.258854 1.104689 3.401270 8.776668 8.180982 7.100934 4.011862 4.681181 3.278179 2.302275 4.992979 8.556743 10.162418 10.090627 1.787360 1.799894 0.000000 4.944818 4.249827 6.335973 4.115599 2.133061 6.579753 2.761820 2.729050 5.781163 6.537779 7.570858 6.133505 7.850081 7.203045 3.405124 1.103104 8.537552 8.568252 7.619753 3.031698 2.200625 3.019319 3.765140 4.913484 5.847751 8.776145 7.712539 3.656314 3.825577 4.234783 0.000000 5.821858 5.238295 6.938288 4.738151 2.175039 7.513595 3.611311 2.806906 7.022797 7.723205 8.900607 7.554379 9.337251 8.731825 2.798970 1.119609 9.787750 9.619900 8.506387 4.177204 3.284245 2.594901 3.740675 5.545387 7.254919 10.312575 9.308769 3.126160 2.686006 3.818567 1.797245 0.000000 6.563900 6.008717 7.901914 5.443058 2.118843 7.802912 4.039285 3.415321 7.342925 7.917050 8.895324 7.759833 9.254378 8.731910 2.657329 1.104609 9.706406 9.617381 8.676879 4.130276 3.812537 3.759019 4.208974 6.098834 7.552973 10.121786 9.246991 2.400527 3.097922 3.651303 1.782069 1.800879 0.000000 6.353868 7.447741 6.739415 6.710483 9.139835 3.952985 7.221023 8.410440 4.642843 3.461309 2.190237 4.941696 2.767783 4.155960 10.109463 9.950249 1.095998 2.173390 3.442267 6.574873 7.718344 9.148130 8.167655 6.007137 6.026020 2.551664 4.872371 10.679714 10.908041 9.684171 9.406894 10.730154 10.545625 0.000000 6.483156 7.893444 6.627783 6.293980 8.648680 3.416823 6.965987 7.798387 5.307941 3.880564 3.449721 6.168592 4.690258 5.900057 9.331954 9.746212 2.176447 1.093652 2.188048 6.426411 7.754670 8.504689 7.246553 5.342689 7.236166 4.883248 6.841568 10.003627 10.042596 8.687062 9.455415 10.448862 10.395771 2.530462 0.000000 4.965819 6.501441 4.999375 4.354253 6.858283 2.077986 5.216100 5.802106 4.516026 3.322584 3.894601 5.768511 5.324401 6.101586 7.450498 8.035435 3.430784 2.196664 1.095726 4.963238 6.132970 6.360895 5.139878 3.317975 6.664568 5.975761 7.184124 8.280745 7.992716 6.803474 7.889182 8.574043 8.809533 4.353845 2.520274 0.000000 C13H17N3O2S 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 0 262.22299999999984 AuxInfo=1/0/N:15,16,14,18,13,17,12,19,7,8,11,9,10,6,4,5,2,3,1/E:(1,2)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:36SO1O1NNN2CCC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s4;s5s7;s1;s6s9;s10;s9;s11;s12s13;s5;s5;s11;s17;s6s18;s7;s7;s8;s8;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4921474 0.1902442 0.1684516 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= 11628 NPrTT= 58419 LenC2= 10090 LenP2D= 31568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.59D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1216.39221001373 -1216.43154802249 -0.039338008763 -1216.29361311133 0.137934911161 -1215.99107884471 0.302534266621 -1215.99100106511 0.000077779600 -1209.93637119285 6.054629872261 -1216.18614500866 -6.249773815814 -1216.50551910862 -0.319374099953 -1216.95606327144 -0.450544162828 -1216.93803099110 0.018032280338 -1216.97419540621 -0.036164415101 -1217.00777348756 -0.033578081355 -1217.00821092036 -0.000437432795 -1217.00841511096 -0.000204190603 -1217.00844815802 -0.000033047058 -1217.00845255495 -0.000004396935 -1217.00845292634 -0.000000371393 -1217.00845294184 -0.000000015492 -1217.00845294539 -0.000000003554 -1217.00845294580 -0.000000000413 -1217.00845294588 -0.000000000073 -1217.00845294585 0.000000000027 -1217.00845295 22 1.211991151821e+03 -5.964145796688e+03 1.979693307033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605183. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 5.18D+02 1.36D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.81D+02 2.96D+00. 108 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 6.72D-01 1.09D-01. 108 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 2.65D-04 2.31D-03. 78 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 5.75D-08 3.03D-05. 9 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 8.26D-12 3.20D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 2.22D-15 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 522 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.426 12.346 210.581 -23.171 25.932 159.524 378.821 34.191 461.759 -54.291 91.752 360.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2637.300S Fri Sep 1 02:36:38 2017 -88.29393 -18.75441 -18.75239 -14.03592 -14.01758 -13.98795 -9.98369 -9.97142 -9.96317 -9.95971 -9.95551 -9.94672 -9.94607 -9.94564 -9.94433 -9.92536 -9.91738 -9.90854 -9.90569 -7.88444 -5.90407 -5.90247 -5.90212 -0.96737 -0.90174 -0.86962 -0.83691 -0.81925 -0.81099 -0.76928 -0.71935 -0.71403 -0.67370 -0.63294 -0.62640 -0.61378 -0.60662 -0.57660 -0.55596 -0.51651 -0.51226 -0.49639 -0.48865 -0.46289 -0.44436 -0.43817 -0.42665 -0.42151 -0.41821 -0.40562 -0.40272 -0.39852 -0.39095 -0.38775 -0.38157 -0.36447 -0.36126 -0.34443 -0.34131 -0.33864 -0.33179 -0.32114 -0.31762 -0.31054 -0.29765 -0.26430 -0.25712 -0.25055 -0.24233 -0.23557 -0.22613 -0.22355 -0.20751 -0.15870 -0.12024 -0.08250 -0.07432 -0.06169 -0.01251 -0.00498 0.00488 0.03574 0.07083 0.08070 0.08714 0.09261 0.09864 0.10029 0.10592 0.11061 0.11289 0.12202 0.12390 0.13577 0.14072 0.15178 0.15568 0.15726 0.16208 0.16549 0.18494 0.19263 0.19383 0.19847 0.20257 0.21058 0.21836 0.22118 0.22786 0.23231 0.23711 0.23937 0.24922 0.26014 0.26675 0.27125 0.27865 0.28245 0.29854 0.30273 0.31015 0.31916 0.32218 0.32932 0.33274 0.33471 0.34368 0.34732 0.34950 0.35747 0.36405 0.37006 0.37112 0.37572 0.38164 0.38494 0.39451 0.40179 0.41347 0.42205 0.43190 0.43931 0.45114 0.46278 0.47559 0.49144 0.50176 0.51017 0.52054 0.53907 0.55753 0.56360 0.58536 0.59142 0.59617 0.60617 0.62324 0.64321 0.64745 0.66313 0.68295 0.69424 0.70841 0.71829 0.73076 0.76196 0.77173 0.77920 0.79672 0.80033 0.81559 0.83096 0.85833 0.87215 0.89481 0.90617 0.91914 0.92569 0.93140 0.94340 0.95243 0.97266 0.98007 0.99674 1.01684 1.02784 1.05278 1.06252 1.07384 1.08295 1.10353 1.12501 1.12873 1.13859 1.15498 1.16695 1.18704 1.21321 1.22593 1.24285 1.28822 1.29427 1.36353 1.38434 1.41488 1.43198 1.47963 1.49784 1.59735 5.08950 5.12023 5.14373 7.40968 22.24081 22.42787 22.50296 22.51177 22.54421 22.56698 22.57421 22.59599 22.63203 22.64404 22.67464 22.69504 22.75237 31.46580 31.51903 31.52157 41.44229 41.46115 191.65204 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 36 S O O N N N 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 H 0.967422 -0.551474 -0.511251 -0.504812 -0.090336 -0.087822 -0.390996 -0.308491 -0.172778 0.071989 0.445096 -0.254594 -0.397517 -0.227978 -0.611879 -0.616129 -0.304297 -0.168413 -0.348129 0.223376 0.270012 0.211148 0.202606 0.338912 0.299354 0.244007 0.246566 0.220981 0.192077 0.223639 0.231516 0.193166 0.219506 0.253175 0.239725 0.252619 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 S O O N N N C C C C C C C C C C C C C 0.967422 -0.551474 -0.511251 -0.165900 -0.090336 -0.087822 0.102392 0.105263 -0.172778 0.071989 0.445096 0.044760 -0.153510 0.018589 0.024818 0.028059 -0.051121 0.071313 -0.095509 0.00000 1.44346158e+00 2.26623933e+00 -1.89764068e+00 2.30425774e+02 1.23456115e+01 2.10581266e+02 -2.31710251e+01 2.59316744e+01 1.59523637e+02 -6.2239 -3.6776 -0.0013 -0.0012 -0.0007 4.2302 13.3619 21.5883 29.1942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4419 21.2271 29.0678 60.3873 86.9412 91.6743 118.9233 141.5719 162.9344 180.3284 187.9815 208.0518 218.5854 220.8180 228.3520 247.6401 264.6959 336.8357 349.3057 364.1620 402.8745 418.6225 427.7524 449.6221 462.9503 468.0232 519.3946 523.5652 540.1683 556.8397 631.3027 636.7214 770.7922 775.7116 782.4793 801.4667 802.6112 810.6901 817.3663 847.7559 872.2225 932.8455 934.4179 950.1316 953.5648 989.0120 999.2054 1021.4453 1029.6730 1035.6977 1037.7898 1057.8209 1061.9847 1078.8832 1092.3981 1125.1274 1139.1686 1158.6962 1186.9828 1195.6618 1222.7998 1242.1277 1244.1396 1266.2452 1294.1697 1316.6997 1344.6689 1365.4122 1370.4154 1392.3827 1395.4279 1422.2477 1431.5527 1441.2831 1443.8023 1460.6468 1465.1570 1474.9359 1476.0762 1482.5708 1487.2637 1489.8872 1547.4196 1588.0859 1621.7285 2855.0932 2865.4328 2891.9384 2961.1778 3017.5118 3021.8812 3031.1615 3055.8316 3076.2301 3088.2158 3133.7607 3136.4334 3141.2827 3148.3828 3169.1400 3176.2396 3286.3749 4.6469 2.7389 4.8514 4.7279 2.2077 5.6958 3.9513 4.7996 3.2359 4.3804 4.9178 2.8649 1.4765 4.0346 2.7576 1.6109 5.3398 2.8014 3.9059 3.9718 3.9184 4.5930 5.3283 3.3942 4.1664 3.1492 6.0777 6.1595 6.5395 4.3910 7.0622 3.4218 1.5062 1.3071 6.2366 2.7085 2.1507 3.3219 4.4138 2.0498 1.9164 5.5661 1.3862 13.0261 1.4463 1.3682 1.3926 2.5657 2.7871 2.1386 2.2004 2.0896 2.6046 1.6181 1.3407 1.7905 1.4926 1.2456 1.6658 1.5567 1.9747 1.7468 1.6168 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