Gaussian 09 GINC-KIMIK2064 CBGUSER 000286327 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 400.27749999999975 0 1 AuxInfo=1/0/N:20,22,21,23,24,26,25,27,16,17,11,12,18,19,13,14,28,29,15,9,10,4,5,7,6,8,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24,25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:43SO1O1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;s5s7;s6s8;s1;s1;s11;s12;s4s13s14;s13;s14;s16;s17;s18;s19;s18;s19;s20;s21;s22;s23;s9s24s26;s10s25s27;s11;s11;s12;s12;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5974.inp" -scrdir="/scratch/" chk=000286327.chk nprocshared=4 mem=3GB #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 000286327 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 32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 2 2 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 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 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 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 2 3 11 12 15 9 10 9 10 28 29 13 30 31 14 32 33 15 16 15 17 18 34 19 35 20 22 21 23 24 36 25 37 26 38 27 39 28 40 29 41 28 42 29 43 1.4481 1.4481 1.7755 1.7755 1.2075 1.2203 1.2203 1.2193 1.2193 1.4808 1.4808 1.4855 1.1156 1.1142 1.4855 1.1156 1.1142 1.5081 1.3414 1.5081 1.3414 1.4732 1.1018 1.4732 1.1017 1.4072 1.4046 1.4072 1.4046 1.393 1.0911 1.393 1.0911 1.3949 1.1002 1.3949 1.1002 1.4042 1.0963 1.4042 1.0963 1.4028 1.0973 1.4028 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 11 5 5 7 6 6 8 1 1 1 13 13 30 1 1 1 14 14 32 11 11 15 12 12 15 4 4 13 13 13 18 14 14 19 16 16 20 17 17 21 18 18 24 19 19 25 18 18 26 19 19 27 20 20 28 21 21 29 22 22 28 23 23 29 9 9 24 10 10 25 1 1 1 1 1 1 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 3 11 12 11 12 12 7 28 28 8 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 16 16 15 17 17 13 14 14 18 34 34 19 35 35 20 22 22 21 23 23 24 36 36 25 37 37 26 38 38 27 39 39 28 40 40 29 41 41 28 42 42 29 43 43 24 26 26 25 27 27 120.6813 107.3784 108.0801 108.08 107.3785 104.0417 124.9637 117.4365 117.5998 124.9637 117.4365 117.5998 109.4611 110.9911 111.8331 111.5102 110.8405 102.0613 109.4609 110.9913 111.8332 111.5101 110.8407 102.0612 114.0903 126.0569 119.8462 114.0899 126.0568 119.8466 123.2814 123.2816 113.4371 125.563 120.0932 114.3438 125.5629 120.0933 114.3438 118.8999 120.8392 120.2423 118.8998 120.8393 120.2423 120.0661 120.1203 119.8131 120.0661 120.1203 119.8132 120.0145 120.7016 119.2838 120.0145 120.7016 119.2838 119.1883 121.0337 119.7778 119.1883 121.0336 119.7778 119.243 120.7429 120.014 119.243 120.7429 120.014 119.2546 119.5012 121.2441 119.2546 119.5012 121.2441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 5 5 7 7 6 6 8 8 1 1 30 30 31 31 1 1 32 32 33 33 11 11 16 16 11 11 15 15 12 12 17 17 12 12 15 15 13 13 34 34 14 14 35 35 16 16 22 22 16 16 20 20 17 17 23 23 17 17 21 21 18 18 36 36 19 19 37 37 18 18 38 38 19 19 39 39 20 20 40 40 21 21 41 41 22 22 42 42 23 23 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 28 28 28 28 29 29 29 29 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 24 26 24 26 25 27 25 27 15 16 15 16 15 16 15 17 15 17 15 17 4 14 4 14 18 34 18 34 4 13 4 13 19 35 19 35 20 22 20 22 21 23 21 23 24 36 24 36 26 38 26 38 25 37 25 37 27 39 27 39 28 40 28 40 29 41 29 41 28 42 28 42 29 43 29 43 9 26 9 26 10 27 10 27 9 24 9 24 10 25 10 25 84.1874 -39.3241 -152.5792 -144.1601 92.3284 -20.9267 -30.2362 -153.7477 92.9972 -144.1606 92.3281 -20.9271 84.1867 -39.3246 -152.5798 -30.2368 -153.7481 92.9967 0.4796 -179.6132 -179.5547 0.3525 0.4868 -179.6059 -179.5623 0.345 66.4082 -112.6471 -170.3869 10.5578 -57.4104 123.5343 66.409 -112.6463 -170.3861 10.5585 -57.4097 123.535 144.7381 -35.2641 -36.1424 143.8554 2.2724 -177.7742 -176.7334 3.22 144.7326 -35.2651 -36.1478 143.8544 2.2714 -177.7749 -176.7343 3.2194 -125.335 56.2285 54.7092 -123.7273 -125.3353 56.2278 54.7086 -123.7282 -178.7367 1.5046 -0.2906 179.9507 178.3353 -1.5666 -0.0803 -179.9822 -178.7369 1.5044 -0.2905 179.9509 178.3356 -1.5668 -0.0803 -179.9827 0.4065 -179.7557 -179.834 0.0038 0.4064 -179.7557 -179.8342 0.0037 0.3238 -179.7965 -179.7728 0.1068 0.3237 -179.7968 -179.7725 0.1071 179.7448 -0.1608 -0.0951 179.9993 179.7448 -0.1608 -0.0952 179.9992 179.8888 -0.2058 0.0083 179.9137 179.889 -0.2057 0.0085 179.9139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 258 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 43 43 43 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= 21321 NPrTT= 110396 LenC2= 15848 LenP2D= 48787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.98D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00609 0.00623 0.00678 0.00759 0.00961 0.01120 0.01299 0.01520 0.01621 0.01627 0.01750 0.01754 0.01923 0.01984 0.02022 0.02025 0.02061 0.02063 0.02070 0.02088 0.02095 0.02102 0.02103 0.02113 0.02116 0.02125 0.02126 0.02221 0.02676 0.02716 0.03568 0.03979 0.04701 0.04983 0.06464 0.06616 0.07299 0.07934 0.08337 0.08629 0.08707 0.09533 0.09641 0.09831 0.11032 0.11253 0.13538 0.15793 0.15963 0.15982 0.15997 0.15998 0.16000 0.16000 0.16005 0.16047 0.16088 0.16322 0.21880 0.21997 0.22022 0.22038 0.22976 0.23091 0.23225 0.23304 0.23993 0.24013 0.24958 0.24975 0.24986 0.24996 0.25000 0.25001 0.25006 0.25064 0.25074 0.27040 0.27887 0.29451 0.30737 0.31465 0.32015 0.32126 0.32162 0.32214 0.32935 0.33487 0.33490 0.33665 0.33673 0.33980 0.33993 0.34008 0.34092 0.34107 0.34502 0.34663 0.34686 0.35367 0.37415 0.39376 0.41179 0.41516 0.41770 0.42425 0.44411 0.44793 0.44895 0.45002 0.45584 0.45626 0.46079 0.46656 0.47481 0.56917 0.60135 0.85042 0.95273 0.95469 0.95736 0.96804 1.01008 RFO step: Lambda=-1.06565149D-06. 1 2 3 0.00209436 0.00000170 0.00000000 0.00000112 0.00000037 0.00000037 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 R38 R39 R40 R41 R42 R43 R44 R45 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.09429 3.09429 3.78008 3.78000 2.38758 2.44002 2.43997 2.43817 2.43813 2.80994 2.80992 2.81653 2.07478 2.08123 2.81647 2.07477 2.08123 2.86077 2.60387 2.86074 2.60387 2.77785 2.08056 2.77786 2.08056 2.69715 2.70096 2.69715 2.70096 2.65446 2.07042 2.65447 2.07042 2.65885 2.07422 2.65884 2.07422 2.66910 2.06511 2.66911 2.06511 2.66758 2.06569 2.66759 2.06569 2.11737 1.89073 1.92099 1.92089 1.89061 1.67082 2.16987 2.05577 2.05755 2.16986 2.05577 2.05755 1.91247 1.82225 1.74401 2.02221 1.98180 1.95192 1.91222 1.82226 1.74414 2.02229 1.98179 1.95195 2.01443 2.19901 2.06914 2.01425 2.19907 2.06926 2.15169 2.15166 1.97982 2.24961 2.00687 2.02653 2.24961 2.00689 2.02652 2.06397 2.14207 2.07620 2.06400 2.14204 2.07620 2.11327 2.08356 2.08618 2.11327 2.08356 2.08618 2.10057 2.10534 2.07520 2.10057 2.10534 2.07520 2.06666 2.12966 2.08684 2.06668 2.12966 2.08683 2.07705 2.11893 2.08710 2.07706 2.11893 2.08709 2.07388 2.07752 2.13163 2.07390 2.07753 2.13160 1.44268 -0.73389 -2.75452 -2.48886 1.61776 -0.40287 -0.53580 -2.71236 1.55019 -2.48809 1.61857 -0.40215 1.44347 -0.73306 -2.75378 -0.53488 -2.71140 1.55107 0.00152 3.12474 3.14087 -0.01910 0.00145 3.12465 3.14117 -0.01881 1.22689 -1.95264 -3.00087 0.10278 -0.70632 2.39734 1.22768 -1.95198 -3.00020 0.10332 -0.70553 2.39799 2.46594 -0.67221 -0.64071 2.50433 0.16069 -2.95998 -3.01991 0.14260 2.47016 -0.67487 -0.63636 2.50179 0.16096 -2.95977 -3.01979 0.14267 -2.58292 0.60596 0.53755 -2.55675 -2.58261 0.60639 0.53792 -2.55626 3.13891 0.01738 -0.04815 3.11350 3.13118 0.05958 0.03719 -3.03440 3.13900 0.01748 -0.04817 3.11349 3.13105 0.05952 0.03718 -3.03435 0.02415 -3.12492 -3.13754 -0.00342 0.02418 -3.12489 -3.13752 -0.00340 -0.00308 -3.12898 3.06971 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0.00063 -0.00073 -0.00068 0.00023 -0.00004 -0.00001 -0.00004 -0.00001 -0.00039 -0.00037 0.00055 -0.00005 -0.00007 0.00062 -0.00005 -0.00007 0.00015 -0.00016 0.00018 -0.00016 0.00026 0.00000 0.00026 0.00000 0.00006 0.00000 0.00007 0.00001 0.00003 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00001 0.00025 -0.00001 0.00024 -0.00001 0.00021 -0.00002 0.00020 -0.00001 0.00071 -0.00026 -0.00050 -0.00042 -0.00017 0.00061 -0.00029 0.00016 0.00014 -0.00028 0.00015 0.00013 0.00005 -0.00046 0.00051 -0.00009 0.00004 -0.00001 0.00029 -0.00045 0.00041 -0.00019 0.00006 -0.00005 0.00014 -0.00017 0.00005 0.00034 -0.00023 -0.00009 -0.00015 -0.00014 0.00030 0.00003 0.00016 -0.00019 0.00008 0.00012 -0.00021 0.00013 -0.00010 -0.00004 0.00009 -0.00005 -0.00005 -0.00003 0.00008 -0.00005 -0.00003 0.00008 -0.00005 0.00004 -0.00005 0.00002 0.00004 -0.00003 0.00000 0.00023 -0.00011 -0.00013 0.00022 -0.00010 -0.00012 0.00019 -0.00004 -0.00015 0.00018 -0.00004 -0.00014 0.00024 0.00014 -0.00038 0.00023 0.00014 -0.00037 0.00040 0.00077 0.00073 0.00079 0.00115 0.00112 0.00076 0.00113 0.00109 0.00012 0.00045 0.00051 -0.00028 0.00006 0.00011 -0.00003 0.00031 0.00036 0.00062 0.00066 0.00091 0.00095 0.00079 0.00080 0.00076 0.00077 -0.00054 -0.00002 -0.00115 -0.00064 -0.00122 -0.00070 -0.00132 -0.00073 -0.00181 -0.00123 -0.00202 -0.00144 0.00285 -0.00074 0.00238 -0.00121 -0.00097 -0.00050 -0.00043 0.00004 -0.00184 0.00175 -0.00237 0.00121 -0.00093 -0.00041 -0.00033 0.00019 0.00132 0.00157 0.00085 0.00110 0.00151 0.00180 0.00099 0.00127 0.00018 0.00028 -0.00006 0.00004 -0.00038 -0.00060 -0.00013 -0.00035 0.00016 0.00028 -0.00012 0.00000 -0.00037 -0.00051 -0.00008 -0.00022 0.00023 0.00010 0.00013 0.00000 0.00026 0.00010 0.00014 -0.00002 0.00016 0.00007 0.00037 0.00028 0.00015 0.00009 0.00028 0.00023 -0.00016 -0.00021 -0.00003 -0.00008 -0.00019 -0.00021 -0.00003 -0.00005 -0.00004 0.00002 0.00005 0.00010 -0.00002 0.00000 0.00003 0.00005 3.09492 3.09492 3.77935 3.77932 2.38781 2.43998 2.43996 2.43813 2.43812 2.80955 2.80955 2.81708 2.07473 2.08116 2.81708 2.07472 2.08116 2.86093 2.60370 2.86092 2.60371 2.77810 2.08056 2.77812 2.08056 2.69721 2.70096 2.69721 2.70097 2.65449 2.07046 2.65449 2.07046 2.65888 2.07424 2.65888 2.07424 2.66935 2.06510 2.66935 2.06510 2.66779 2.06568 2.66779 2.06568 2.11808 1.89048 1.92048 1.92046 1.89044 1.67143 2.16958 2.05592 2.05768 2.16958 2.05593 2.05768 1.91252 1.82180 1.74453 2.02212 1.98184 1.95191 1.91251 1.82180 1.74455 2.02210 1.98184 1.95190 2.01458 2.19884 2.06919 2.01458 2.19885 2.06917 2.15154 2.15153 1.98012 2.24964 2.00702 2.02634 2.24969 2.00700 2.02631 2.06410 2.14196 2.07616 2.06409 2.14199 2.07615 2.11324 2.08364 2.08613 2.11325 2.08363 2.08613 2.10060 2.10530 2.07522 2.10061 2.10531 2.07519 2.06690 2.12956 2.08671 2.06690 2.12955 2.08671 2.07724 2.11889 2.08695 2.07724 2.11889 2.08695 2.07412 2.07766 2.13124 2.07413 2.07767 2.13123 1.44308 -0.73312 -2.75379 -2.48807 1.61892 -0.40176 -0.53504 -2.71124 1.55128 -2.48798 1.61903 -0.40164 1.44318 -0.73300 -2.75367 -0.53490 -2.71109 1.55143 0.00214 3.12540 -3.14141 -0.01815 0.00223 3.12545 -3.14126 -0.01804 1.22635 -1.95266 -3.00202 0.10215 -0.70753 2.39664 1.22636 -1.95272 -3.00201 0.10209 -0.70755 2.39655 2.46879 -0.67295 -0.63833 2.50312 0.15972 -2.96048 -3.02035 0.14264 2.46832 -0.67313 -0.63873 2.50300 0.16003 -2.96019 -3.02011 0.14286 -2.58160 0.60753 0.53840 -2.55565 -2.58111 0.60819 0.53891 -2.55499 3.13909 0.01766 -0.04822 3.11354 3.13080 0.05898 0.03706 -3.03475 3.13916 0.01776 -0.04829 3.11350 3.13068 0.05901 0.03710 -3.03457 0.02438 -3.12482 -3.13741 -0.00342 0.02444 -3.12479 -3.13738 -0.00342 -0.00293 -3.12891 3.07008 -0.05590 -0.00291 -3.12884 3.06995 -0.05598 3.13388 0.01121 -0.00030 -3.12297 3.13382 0.01119 -0.00032 -3.12295 3.13868 -0.02188 -0.01823 3.10440 3.13869 -0.02190 -0.01827 3.10432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000048 0.009548 0.002094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.489841e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 2 3 11 12 15 9 10 9 10 28 29 13 30 31 14 32 33 15 16 15 17 18 34 19 35 20 22 21 23 24 36 25 37 26 38 27 39 28 40 29 41 28 42 29 43 1.6374 1.6374 2.0003 2.0003 1.2635 1.2912 1.2912 1.2902 1.2902 1.487 1.4869 1.4904 1.0979 1.1013 1.4904 1.0979 1.1013 1.5139 1.3779 1.5138 1.3779 1.47 1.101 1.47 1.101 1.4273 1.4293 1.4273 1.4293 1.4047 1.0956 1.4047 1.0956 1.407 1.0976 1.407 1.0976 1.4124 1.0928 1.4124 1.0928 1.4116 1.0931 1.4116 1.0931 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 11 5 5 7 6 6 8 1 1 1 13 13 30 1 1 1 14 14 32 11 11 15 12 12 15 4 4 13 13 13 18 14 14 19 16 16 20 17 17 21 18 18 24 19 19 25 18 18 26 19 19 27 20 20 28 21 21 29 22 22 28 23 23 29 9 9 24 10 10 25 1 1 1 1 1 1 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 3 11 12 11 12 12 7 28 28 8 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 16 16 15 17 17 13 14 14 18 34 34 19 35 35 20 22 22 21 23 23 24 36 36 25 37 37 26 38 38 27 39 39 28 40 40 29 41 41 28 42 42 29 43 43 24 26 26 25 27 27 121.3164 108.3311 110.0644 110.0588 108.3242 95.7309 124.3242 117.7869 117.8888 124.3238 117.7872 117.8889 109.5762 104.4073 99.9246 115.8641 113.5486 111.8366 109.5622 104.4076 99.9321 115.8687 113.5479 111.8385 115.4185 125.9941 118.5531 115.4078 125.9975 118.5601 123.2829 123.2812 113.4356 128.8933 114.985 116.1118 128.893 114.9862 116.111 118.2566 122.7313 118.9578 118.2583 122.7297 118.9575 121.0817 119.3792 119.5292 121.0817 119.379 119.5294 120.3536 120.6272 118.9001 120.3538 120.6269 118.9 118.4111 122.0207 119.5669 118.4119 122.0203 119.5664 119.0062 121.4058 119.5819 119.007 121.4055 119.5813 118.8247 119.0333 122.1333 118.8258 119.0337 122.1317 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 5 5 7 7 6 6 8 8 1 1 30 30 31 31 1 1 32 32 33 33 11 11 16 16 11 11 15 15 12 12 17 17 12 12 15 15 13 13 34 34 14 14 35 35 16 16 22 22 16 16 20 20 17 17 23 23 17 17 21 21 18 18 36 36 19 19 37 37 18 18 38 38 19 19 39 39 20 20 40 40 21 21 41 41 22 22 42 42 23 23 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 28 28 28 28 29 29 29 29 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 24 26 24 26 25 27 25 27 15 16 15 16 15 16 15 17 15 17 15 17 4 14 4 14 18 34 18 34 4 13 4 13 19 35 19 35 20 22 20 22 21 23 21 23 24 36 24 36 26 38 26 38 25 37 25 37 27 39 27 39 28 40 28 40 29 41 29 41 28 42 28 42 29 43 29 43 9 26 9 26 10 27 10 27 9 24 9 24 10 25 10 82.6592 -42.0485 -157.8225 -142.6013 92.691 -23.083 -30.6992 -155.407 88.8191 -142.5572 92.7373 -23.0415 82.7045 -42.001 -157.7798 -30.6462 -155.3517 88.8695 0.0872 179.0342 -180.0415 -1.0945 0.0829 179.0293 -180.024 -1.0776 70.2956 -111.8782 -171.9373 5.8889 -40.4689 137.3573 70.3408 -111.8405 -171.8991 5.9196 -40.4241 137.3946 141.2879 -38.5147 -36.7099 143.4875 9.2069 -169.5944 -173.0283 8.1704 141.53 -38.6674 -36.4608 143.3418 9.2224 -169.5824 -173.021 8.1742 -147.9905 34.7192 30.7995 -146.4908 -147.9728 34.7435 30.8207 -146.4629 179.8461 0.9956 -2.7589 178.3906 179.4032 3.4137 2.1311 -173.8585 179.8517 1.0016 -2.7599 178.3901 179.396 3.41 2.1305 -173.8554 1.3836 -179.0447 -179.7676 -0.1959 1.3853 -179.0431 -179.7664 -0.1947 -0.1767 -179.2773 175.8815 -3.2191 -0.1753 -179.2748 175.8793 -3.2201 179.5669 0.6541 -0.0156 -178.9284 179.5656 0.6533 -0.0169 -178.9292 179.8352 -1.2542 -1.0475 177.8631 179.835 -1.2549 -1.0488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-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 0 0 0 0 0 0 0 400.27749999999975 AuxInfo=1/0/N:20,22,21,23,24,26,25,27,16,17,11,12,18,19,13,14,28,29,15,9,10,4,5,7,6,8,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24,25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:43SO1O1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;s5s7;s6s8;s1;s1;s11;s12;s4s13s14;s13;s14;s16;s17;s18;s19;s18;s19;s20;s21;s22;s23;s9s24s26;s10s25s27;s11;s11;s12;s12;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448079 0.000000 1.448081 2.516713 0.000000 4.386045 5.255480 5.255495 0.000000 8.404103 7.726308 9.350637 9.204860 0.000000 8.404066 9.350578 7.726282 9.204870 16.767322 0.000000 7.584558 6.629027 8.488447 9.311317 2.163636 15.946149 0.000000 7.584506 8.488361 6.628992 9.311339 15.946156 2.163635 14.998874 0.000000 7.431450 6.647025 8.393303 8.632133 1.220335 15.818776 1.219311 14.966289 0.000000 7.431438 8.393280 6.647015 8.632152 15.818807 1.220335 14.966326 1.219311 14.862884 0.000000 1.775487 2.604829 2.616316 3.578481 7.395072 9.503476 7.000764 8.791812 6.592184 8.563037 0.000000 1.775488 2.616318 2.604833 3.578458 9.503486 7.395029 8.791824 7.000706 8.563036 6.592174 2.799001 0.000000 2.667667 3.284095 3.792100 2.393940 7.347985 9.797491 7.182724 9.399238 6.627359 8.989853 1.485485 2.838372 0.000000 2.667665 3.792102 3.284088 2.393941 9.797508 7.347966 9.399257 7.182702 8.989856 6.627355 2.838372 1.485486 2.521430 0.000000 3.178517 4.093309 4.093306 1.207528 8.775497 8.775486 8.650455 8.650444 8.084904 8.084903 2.511912 2.511907 1.508060 1.508059 0.000000 3.686944 3.861229 4.940823 2.920881 6.385523 11.008231 6.398671 10.669930 5.736321 10.237075 2.520252 3.877359 1.341394 3.683921 2.467200 0.000000 3.686934 4.940817 3.861208 2.920913 11.008251 6.385524 10.669954 6.398671 10.237076 5.736320 3.877353 2.520251 3.683918 1.341393 2.467203 4.866313 0.000000 4.217897 3.993429 5.445542 4.381464 4.944901 12.150114 4.948993 11.634010 4.263618 11.309375 3.072889 4.853850 2.503621 4.942789 3.869353 1.473161 6.170548 0.000000 4.217886 5.445531 3.993410 4.381490 12.150138 4.944901 11.634039 4.948992 11.309376 4.263618 4.853847 3.072884 4.942787 2.503619 3.869355 6.170548 1.473162 7.391593 0.000000 5.514841 5.340527 6.644563 5.122162 4.124680 13.372330 4.724736 12.870504 3.764360 12.536754 4.161644 6.176330 3.587256 6.090225 4.852668 2.480790 7.230798 1.407245 8.527936 0.000000 5.514838 6.644563 5.340516 5.122173 13.372349 4.124680 12.870527 4.724736 12.536757 3.764360 6.176330 4.161649 6.090223 3.587256 4.852667 7.230800 2.480790 8.527937 1.407246 9.651727 0.000000 3.931725 3.261984 5.153251 5.320950 4.725026 12.171419 4.133553 11.496863 3.767622 11.277905 3.275692 4.828173 3.165916 5.318258 4.575543 2.502938 6.616380 1.404628 7.655632 2.438121 8.833475 0.000000 3.931703 5.153219 3.261959 5.320986 12.171452 4.725026 11.496903 4.133552 11.277904 3.767622 4.828172 3.275673 5.318255 3.165912 4.575547 6.616378 2.502939 7.655630 1.404628 8.833472 2.438122 7.727585 0.000000 6.372730 5.977005 7.445586 6.501510 2.733021 14.502313 3.574832 13.877158 2.489354 13.620754 5.136797 7.237616 4.809501 7.312967 6.162392 3.763155 8.487877 2.425869 9.727580 1.392963 10.895580 2.812589 9.919499 0.000000 6.372724 7.445580 5.976994 6.501520 14.502334 2.733022 13.877184 3.574832 13.620756 2.489354 7.237616 5.136797 7.312965 4.809498 6.162390 8.487877 3.763154 9.727581 2.425869 10.895579 1.392962 9.919501 2.812589 12.098859 0.000000 5.064309 4.220066 6.151923 6.661386 3.575216 13.402710 2.740076 12.613467 2.491243 12.471648 4.451631 6.125994 4.505600 6.684291 5.948135 3.778734 7.972325 2.424656 8.973494 2.811173 10.178284 1.394914 8.949632 2.445999 11.228018 0.000000 5.064288 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1.406999 11.591644 2.471550 10.353407 0.000000 6.410376 5.645873 7.705377 7.218463 2.380829 14.979412 2.381282 14.157184 1.486955 13.970629 5.441653 7.374952 5.281320 7.671793 6.694615 4.282850 8.957854 2.813775 10.133058 2.419925 11.409938 2.428687 10.209420 1.412426 12.588834 1.411622 11.508617 0.000000 6.409198 7.705226 5.643535 7.217652 14.979186 2.380807 14.157321 2.381257 13.970601 1.486947 7.372301 5.441817 7.671027 5.281361 6.694681 8.958033 4.282880 10.133157 2.813797 11.409769 2.419941 10.209835 2.428700 12.588630 1.412432 11.508949 1.411627 12.610376 0.000000 2.509913 2.977867 3.418782 4.531050 6.924226 10.690330 6.242925 9.821704 5.950103 9.648890 1.097924 3.880465 2.203310 3.982853 3.518618 2.784182 5.042452 2.873725 5.998880 4.081679 7.357151 2.645726 5.901596 4.849791 8.419115 3.720098 7.174272 4.674222 8.316546 0.000000 2.444111 3.746144 2.836338 3.725647 8.593217 9.176826 8.052665 8.484853 7.693459 8.200014 1.101341 3.280362 2.178533 2.889695 2.728762 3.380400 3.592767 4.128342 4.494058 5.293618 5.796232 4.279446 4.509730 6.306224 6.859553 5.482740 5.803948 6.360149 6.839659 1.821519 0.000000 2.509878 3.419235 2.977365 4.531781 10.693509 6.924460 9.825234 6.243721 9.652172 5.950557 3.880255 1.097923 3.983585 2.203332 3.518465 5.044246 2.784315 6.001311 2.874022 7.359501 4.081598 5.904613 2.646756 8.421827 4.849829 7.177537 3.720995 8.319633 4.674671 4.752333 4.052299 0.000000 2.444189 2.836405 3.745980 3.727404 9.181177 8.593795 8.489444 8.053559 8.204434 7.694125 3.281034 1.101341 2.891076 2.178495 2.728237 3.595499 3.380543 4.497680 4.128703 5.799756 5.293852 4.513920 4.280139 6.863480 6.306596 5.808336 5.483499 6.843935 6.360765 4.053391 3.881722 1.821538 0.000000 4.758133 5.043313 6.178251 2.591892 6.840956 11.463345 7.142739 11.267525 6.304831 10.710505 3.494225 4.403606 2.095792 3.969566 2.593080 1.100985 5.057168 2.190342 6.468370 2.709410 7.451871 3.441460 7.116151 4.093178 8.793661 4.608788 8.511210 4.845407 9.238088 3.848061 4.183015 5.478600 3.966173 0.000000 4.757644 6.177735 5.043212 2.590077 11.462154 6.840989 11.266647 7.142645 10.709500 6.304825 4.401955 3.494214 3.968742 2.095808 2.593250 5.056703 1.100983 6.467691 2.190339 7.450874 2.709520 7.115706 3.441350 8.792574 4.093248 8.510598 4.608696 9.237153 4.845410 5.476794 3.963737 3.848126 4.183070 5.027824 0.000000 6.423233 6.365844 7.805561 4.854143 4.833323 13.823096 5.771377 13.507607 4.659124 13.022165 4.900693 6.618402 3.967709 6.299745 4.903968 2.682401 7.384058 2.184441 8.792644 1.095617 9.823954 3.452664 9.331468 2.165767 11.165751 3.927490 10.734063 3.415816 11.554035 4.696076 5.614963 7.706747 6.149254 2.495729 7.294497 0.000000 6.422402 7.805146 6.364739 4.853486 13.823273 4.833346 13.508094 5.771367 13.022503 4.659138 6.616619 4.900436 6.299337 3.967636 4.904129 7.384509 2.682434 8.793049 2.184436 9.824131 1.095617 9.332138 3.452657 11.165920 2.165770 10.734676 3.927483 11.554382 3.415831 7.704808 6.146247 4.695711 5.614987 7.295623 2.495952 9.668069 0.000000 3.079152 2.276353 4.485631 5.330570 5.772360 11.743980 4.830291 10.815985 4.658425 10.689131 2.786534 4.191140 2.997862 4.824264 4.357086 2.799311 6.147958 2.201394 7.105995 3.460776 8.456835 1.097631 6.991435 3.940977 9.508089 2.162679 8.227729 3.418889 9.382880 2.300362 3.851259 5.028833 3.777706 3.779285 6.709589 4.367780 8.788143 0.000000 3.078096 4.485530 2.274228 5.329467 11.742902 5.772342 10.815179 4.830277 10.688217 4.658425 4.188331 2.787247 4.823182 2.997989 4.357011 6.147461 2.799276 7.105326 2.201390 8.455915 3.460767 6.991001 1.097631 9.507091 3.940967 8.227162 2.162678 9.382015 3.418898 5.025607 3.773477 2.302061 3.852125 6.709622 3.779098 8.787128 4.367769 6.126936 0.000000 7.782686 7.301237 9.127125 7.276242 2.424789 15.898706 3.972447 15.340295 2.691713 14.997107 6.444778 8.408434 5.911634 8.378839 7.120522 4.675488 9.566889 3.467145 10.899408 2.189795 12.045557 3.937840 11.230715 1.092809 13.334785 3.450778 12.601644 2.170815 13.566330 5.854175 7.247689 9.449414 7.864561 4.813965 9.607915 2.524254 11.998731 5.032925 10.530558 0.000000 7.781588 9.126827 7.299325 7.275574 15.898881 2.424820 15.340835 3.972439 14.997470 2.691728 8.406119 6.444646 8.378269 5.911591 7.120639 9.567333 4.675511 10.899815 3.467141 12.045720 2.189792 11.231437 3.937831 13.334942 1.092808 12.602318 3.450770 13.566698 2.170814 9.446777 7.860725 5.854041 7.247977 9.609156 4.814072 11.998699 2.524252 10.531685 5.032914 14.232150 0.000000 5.365033 4.253133 6.516104 7.581777 3.976685 14.122606 2.434107 13.031152 2.695729 13.018351 5.011099 6.666512 5.291865 7.322995 6.738443 4.725375 8.634713 3.460757 9.579986 3.924375 10.947457 2.185742 9.370424 3.451129 11.971602 1.093118 10.544099 2.170509 11.766071 4.165937 5.965133 7.430805 6.192513 5.569846 9.153280 5.019879 11.287650 2.507808 8.433414 4.335158 13.009138 0.000000 5.363827 6.516119 4.250344 7.580808 14.121794 3.976661 13.030677 2.434101 13.017739 2.695728 6.663605 5.011581 7.321998 5.291947 6.738401 8.634495 4.725359 9.579622 3.460754 10.946811 3.924367 9.370343 2.185737 11.970877 3.451120 10.543889 1.093117 11.765519 2.170506 7.427293 6.188043 4.167097 5.966032 9.153740 5.569711 11.286867 5.019871 8.433805 2.507801 13.008248 4.335152 10.625891 0.000000 0.5103901 0.0489571 0.0452938 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= 281 281 283 286 287 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 21321 NPrTT= 110396 LenC2= 15604 LenP2D= 47694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.34D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 280 281 282 283 283 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1763.40211021714 -1763.70951628251 -0.307406065369 -1764.11766491433 -0.408148631812 -1762.72139683560 1.396268078721 -1764.20691513685 -1.485518301249 -1764.31700645295 -0.110091316097 -1764.32743172823 -0.010425275282 -1764.33408063255 -0.006648904317 -1764.33500576009 -0.000925127546 -1764.33506927609 -0.000063515999 -1764.33507283253 -0.000003556434 -1764.33496891343 0.000103919099 -1764.33497747805 -0.000008564622 -1764.33497209884 0.000005379210 -1764.33497764606 -0.000005547216 -1764.33497798465 -0.000000338596 -1764.33497798783 -0.000000003175 -1764.33497798813 -0.000000000301 -1764.33497798813 -0.000000000002 -1764.33497798818 -0.000000000045 -1764.33497799 20 1.760302529590e+03 -9.611833642639e+03 3.349559094377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341376 IEndB= 341376 NGot= 402653184 MDV= 402435051 LenX= 402435051 LenY= 402328334 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.13025114e-06 2.46634051e+00 -1.31923976e-03 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 16 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000000356 0.102335192 -0.000059308 0.119488172 -0.097039743 -0.116578466 -0.119490073 -0.096896510 0.116691824 0.000000289 0.081723593 -0.000049851 0.071652318 0.048358667 0.042176127 -0.071653682 0.048312782 -0.042228010 0.002643424 -0.089090367 -0.037032481 -0.002645228 -0.089046491 0.037139438 -0.060001155 0.033216397 -0.004196979 0.060007180 0.033212797 0.004140079 0.042574057 0.034244493 0.050327239 -0.042572345 0.034186754 -0.050367022 -0.017565377 0.005975895 -0.001726568 0.017567174 0.005976660 0.001723383 0.000000428 -0.065946385 0.000038073 0.021772409 0.009466059 -0.007855084 -0.021774026 0.009476390 0.007844225 -0.008196179 0.006756187 0.000734144 0.008196379 0.006755361 -0.000741854 0.001626382 0.006609144 -0.000135755 -0.001624765 0.006608626 0.000128188 -0.008935454 -0.010313514 -0.005485620 0.008934994 -0.010308409 0.005496849 0.014325283 0.003236770 0.006162662 -0.014325081 0.003230762 -0.006165024 0.006788601 -0.013804445 -0.003675488 -0.006789567 -0.013799939 0.003692397 -0.009661851 0.004779377 -0.000771336 0.009658941 0.004784310 0.000775277 -0.008269514 -0.004305693 -0.011489028 -0.009032338 -0.003191410 -0.010302404 0.008269075 -0.004292930 0.011492669 0.009031805 -0.003179186 0.010305801 -0.005567220 0.001021187 0.003129466 0.005567264 0.001018177 -0.003131121 -0.000456453 0.002484144 0.000660496 0.000456242 0.002483634 -0.000663602 0.001929024 0.001973604 0.001535168 -0.001928665 0.001972237 -0.001538404 -0.000870782 -0.001877935 -0.000877297 0.000870531 -0.001877128 0.000879618 0.000834618 0.002386356 0.001194833 -0.000834477 0.002384528 -0.001197256 0.119490073 0.035063191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1764.45809646260 -1764.45813723730 -0.000040774702 -1764.45812441863 0.000012818673 -1764.45813850001 -0.000014081383 -1764.45813884800 -0.000000347989 -1764.45813901578 -0.000000167784 -1764.45813903917 -0.000000023382 -1764.45813904224 -0.000000003070 -1764.45813904263 -0.000000000392 -1764.45813904272 -0.000000000096 -1764.45813904266 0.000000000067 -1764.45813904 11 1.757257716238e+03 -9.440048563850e+03 3.266015394809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341376 IEndB= 341376 NGot= 402653184 MDV= 402435051 LenX= 402435051 LenY= 402328334 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 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0.21160 1.17442 0.81395 0.76993 0.37855 0.80660 0.92496 0.83265 -0.09368 -0.19210 0.21156 0.50435 0.16674 0.50302 0.17483 0.50435 0.16678 0.50303 0.17481 0.50765 0.21598 0.50763 0.21593 0.51327 0.23079 0.51327 0.23079 0.50480 0.17392 0.50477 0.17384 0.50552 0.20149 0.50553 0.20149 0.50477 0.19712 0.50477 0.19712 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 37 38 39 40 41 42 43 S O O O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.939485 -0.546612 -0.546652 -0.173486 -0.200530 -0.200528 -0.196042 -0.196035 0.028750 0.028758 -0.835277 -0.835081 0.373475 0.372909 -0.092672 -0.367118 -0.367419 0.412185 0.412219 -0.359607 -0.359619 -0.369368 -0.369439 -0.367527 -0.367521 -0.377603 -0.377606 0.373195 0.373158 0.328903 0.322149 0.328873 0.322159 0.276364 0.276438 0.255938 0.255940 0.321279 0.321387 0.292987 0.292981 0.298101 0.298109 0.00000 2.25963830e-04 2.61530935e+00 -3.69132084e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0006 6.6475 -0.0094 6.6475 -264.4055 -192.4661 -172.6981 -0.0007 1.0294 0.0049 -54.5489 17.3904 37.1585 -0.0007 1.0294 0.0049 0.0273 76.8899 -0.0622 0.0220 303.6598 -0.7229 -0.0594 13.3421 -0.0341 -5.5308 -35322.9197 -2565.8040 -381.5550 -0.3400 -545.5173 -0.1220 0.8131 -192.9664 0.7016 -4710.0919 -4138.2761 -476.0462 1.3095 -48.3595 0.0456 0 -1764.458139 4.604E-9 8.927E-5 -40.555768,12.9293644,27.6264036,-0.0005557,0.7653309,0.0036553 C01 [X(C19H14N2O7S1)] 0.000226 2.6153094 -0.0036913 @ 0.000015271 0.000012750 -0.000011923 0.000180775 -0.000054381 -0.000154273 -0.000171609 -0.000060454 0.000173051 0.000050923 0.000182437 -0.000139022 -0.000047273 -0.000078037 -0.000026257 0.000031003 -0.000062373 0.000006034 0.000028185 0.000087143 -0.000009327 -0.000026217 0.000062160 -0.000005128 -0.000098529 0.000034845 0.000028674 0.000105368 0.000044527 0.000019494 -0.000022575 -0.000066590 0.000155445 0.000006016 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-0.000000528 0.000003968 -0.000010976 -0.000016329 -0.000000369 -0.000002539 -0.000003221 0.000000055 -0.000001171 0.000003971 0.000008034 0.000005974 -0.000001975 -0.000006028 0.000004558 0.000001072 400.27749999999975 AuxInfo=1/0/N:20,22,21,23,24,26,25,27,16,17,11,12,18,19,13,14,28,29,15,9,10,4,5,7,6,8,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24,25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:43SO1O1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;s5s7;s6s8;s1;s1;s11;s12;s4s13s14;s13;s14;s16;s17;s18;s19;s18;s19;s20;s21;s22;s23;s9s24s26;s10s25s27;s11;s11;s12;s12;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000286327 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H14N2O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.27749999999975 0 1 AuxInfo=1/0/N:20,22,21,23,24,26,25,27,16,17,11,12,18,19,13,14,28,29,15,9,10,4,5,7,6,8,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24,25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:43SO1O1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;s5s7;s6s8;s1;s1;s11;s12;s4s13s14;s13;s14;s16;s17;s18;s19;s18;s19;s20;s21;s22;s23;s9s24s26;s10s25s27;s11;s11;s12;s12;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6906.inp" -scrdir="/scratch/" chk=000286327-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 000286327 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 32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 2 2 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 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 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| 0.000400 0.000091 0.011892 0.003701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.160669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2652.3172812228 326 764 326 107 107 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 43 43 43 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 0 0 0 0 0 0 0 400.27749999999975 AuxInfo=1/0/N:20,22,21,23,24,26,25,27,16,17,11,12,18,19,13,14,28,29,15,9,10,4,5,7,6,8,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24,25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:43SO1O1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;s5s7;s6s8;s1;s1;s11;s12;s4s13s14;s13;s14;s16;s17;s18;s19;s18;s19;s20;s21;s22;s23;s9s24s26;s10s25s27;s11;s11;s12;s12;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637427 0.000000 1.637427 2.854730 0.000000 4.666776 5.652442 5.652234 0.000000 8.771414 7.949089 10.010371 9.306952 0.000000 8.770184 10.010231 7.946622 9.306233 17.349140 0.000000 7.760332 6.686187 8.869369 9.438436 2.282683 16.523007 0.000000 7.759102 8.869431 6.683407 9.437591 16.522606 2.282638 15.445012 0.000000 7.669750 6.763985 8.884754 8.701699 1.291202 16.343516 1.290224 15.426535 0.000000 7.668515 8.884656 6.761425 8.700906 16.343305 1.291179 15.426712 1.290202 15.302549 0.000000 2.000331 2.956817 2.988196 3.640294 7.742318 9.743269 7.159793 9.011749 6.803188 8.747425 0.000000 2.000289 2.988260 2.956656 3.641143 9.745954 7.742387 9.014658 7.160151 8.750186 6.803359 2.966747 0.000000 2.867165 3.594252 4.140216 2.446905 7.553663 9.994778 7.309476 9.551901 6.747679 9.118658 1.490443 2.900668 0.000000 2.866862 4.139811 3.594293 2.446871 9.995496 7.553676 9.552786 7.309548 9.119452 6.747713 2.899849 1.490409 2.531088 0.000000 3.403324 4.440922 4.441696 1.263454 8.926910 8.926996 8.772792 8.772809 8.175432 8.175487 2.539709 2.539518 1.513856 1.513841 0.000000 3.896741 4.138568 5.320441 2.956970 6.462262 11.260160 6.485274 10.858741 5.769690 10.410695 2.556162 3.950936 1.377906 3.714084 2.486854 0.000000 3.896127 5.320008 4.138128 2.955941 11.259820 6.462287 10.858663 6.485271 10.410497 5.769711 3.949206 2.556172 3.713463 1.377909 2.486934 4.915447 0.000000 4.430027 4.210200 5.866089 4.418207 5.033994 12.474260 5.035052 11.892624 4.300724 11.553056 3.182987 4.953647 2.569618 4.995557 3.904438 1.469973 6.252142 0.000000 4.429092 5.865756 4.208865 4.417292 12.473974 5.034001 11.892641 5.035048 11.552935 4.300736 4.951410 3.183058 4.994852 2.569625 3.904497 6.252224 1.469981 7.516362 0.000000 5.847122 5.595636 7.246667 5.160916 4.175363 13.729540 4.800566 13.239487 3.777491 12.851132 4.460032 6.294632 3.752637 6.195945 4.937122 2.486855 7.384969 1.427270 8.723387 0.000000 5.846165 7.246319 5.594188 5.160139 13.729521 4.175377 13.239795 4.800556 12.851286 3.777503 6.292504 4.459924 6.195373 3.752603 4.937238 7.385280 2.486882 8.723635 1.427269 9.860573 0.000000 4.016986 3.370110 5.409918 5.405304 4.808858 12.576567 4.183631 11.748201 3.785660 11.559359 3.243666 4.975333 3.183600 5.383508 4.622863 2.544743 6.699397 1.429287 7.792590 2.460759 9.102997 0.000000 4.015877 5.409732 3.368047 5.404322 12.575941 4.808848 11.747882 4.183622 11.558907 3.785664 4.972668 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1.406999 11.591644 2.471550 10.353407 0.000000 6.410377 5.645873 7.705378 7.218463 2.380829 14.979412 2.381282 14.157184 1.486956 13.970630 5.441653 7.374952 5.281320 7.671793 6.694614 4.282850 8.957854 2.813775 10.133058 2.419925 11.409939 2.428687 10.209420 1.412426 12.588833 1.411623 11.508618 0.000000 6.409197 7.705226 5.643535 7.217652 14.979186 2.380807 14.157321 2.381257 13.970601 1.486947 7.372301 5.441817 7.671027 5.281360 6.694681 8.958033 4.282879 10.133157 2.813796 11.409768 2.419941 10.209835 2.428699 12.588630 1.412432 11.508949 1.411627 12.610376 0.000000 2.509912 2.977867 3.418782 4.531050 6.924226 10.690330 6.242926 9.821704 5.950103 9.648889 1.097924 3.880465 2.203310 3.982853 3.518617 2.784181 5.042451 2.873725 5.998880 4.081679 7.357151 2.645726 5.901596 4.849791 8.419114 3.720098 7.174271 4.674222 8.316546 0.000000 2.444110 3.746144 2.836338 3.725648 8.593218 9.176826 8.052666 8.484853 7.693459 8.200014 1.101341 3.280362 2.178534 2.889695 2.728762 3.380400 3.592767 4.128342 4.494058 5.293618 5.796232 4.279446 4.509730 6.306224 6.859552 5.482740 5.803948 6.360149 6.839658 1.821519 0.000000 2.509878 3.419235 2.977365 4.531781 10.693509 6.924460 9.825234 6.243721 9.652173 5.950557 3.880255 1.097924 3.983585 2.203331 3.518465 5.044246 2.784315 6.001311 2.874022 7.359501 4.081598 5.904613 2.646756 8.421828 4.849829 7.177537 3.720995 8.319633 4.674671 4.752333 4.052299 0.000000 2.444189 2.836405 3.745981 3.727404 9.181178 8.593795 8.489445 8.053559 8.204435 7.694125 3.281034 1.101341 2.891076 2.178496 2.728238 3.595499 3.380543 4.497680 4.128703 5.799756 5.293853 4.513920 4.280140 6.863480 6.306596 5.808335 5.483498 6.843936 6.360765 4.053391 3.881723 1.821538 0.000000 4.758133 5.043313 6.178251 2.591892 6.840956 11.463346 7.142739 11.267525 6.304831 10.710505 3.494225 4.403605 2.095792 3.969566 2.593080 1.100984 5.057168 2.190342 6.468371 2.709409 7.451871 3.441460 7.116151 4.093178 8.793661 4.608787 8.511210 4.845406 9.238088 3.848060 4.183015 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9.668069 0.000000 3.079152 2.276353 4.485631 5.330571 5.772360 11.743980 4.830291 10.815985 4.658425 10.689132 2.786534 4.191140 2.997862 4.824264 4.357085 2.799310 6.147958 2.201394 7.105995 3.460776 8.456836 1.097631 6.991436 3.940977 9.508089 2.162679 8.227729 3.418889 9.382880 2.300362 3.851259 5.028833 3.777707 3.779285 6.709590 4.367779 8.788143 0.000000 3.078095 4.485530 2.274228 5.329467 11.742902 5.772343 10.815179 4.830277 10.688217 4.658426 4.188330 2.787247 4.823182 2.997988 4.357011 6.147460 2.799276 7.105326 2.201390 8.455914 3.460767 6.991001 1.097632 9.507091 3.940967 8.227161 2.162678 9.382015 3.418898 5.025606 3.773476 2.302061 3.852125 6.709622 3.779098 8.787128 4.367768 6.126936 0.000000 7.782685 7.301236 9.127125 7.276242 2.424789 15.898706 3.972448 15.340294 2.691714 14.997107 6.444777 8.408434 5.911633 8.378839 7.120522 4.675488 9.566888 3.467145 10.899408 2.189796 12.045557 3.937840 11.230714 1.092808 13.334785 3.450778 12.601643 2.170814 13.566329 5.854175 7.247689 9.449414 7.864561 4.813965 9.607915 2.524254 11.998731 5.032924 10.530557 0.000000 7.781588 9.126827 7.299326 7.275575 15.898882 2.424820 15.340836 3.972439 14.997471 2.691728 8.406120 6.444647 8.378269 5.911591 7.120639 9.567333 4.675512 10.899815 3.467141 12.045720 2.189792 11.231438 3.937831 13.334942 1.092808 12.602318 3.450770 13.566699 2.170815 9.446777 7.860725 5.854042 7.247978 9.609156 4.814073 11.998700 2.524253 10.531686 5.032915 14.232150 0.000000 5.365034 4.253132 6.516103 7.581778 3.976686 14.122606 2.434108 13.031152 2.695730 13.018351 5.011099 6.666512 5.291865 7.322996 6.738442 4.725375 8.634713 3.460758 9.579986 3.924376 10.947458 2.185742 9.370424 3.451130 11.971602 1.093119 10.544099 2.170510 11.766071 4.165938 5.965133 7.430804 6.192513 5.569847 9.153280 5.019880 11.287650 2.507808 8.433413 4.335159 13.009138 0.000000 5.363827 6.516119 4.250344 7.580808 14.121794 3.976661 13.030677 2.434101 13.017739 2.695728 6.663605 5.011581 7.321998 5.291946 6.738401 8.634495 4.725358 9.579622 3.460754 10.946810 3.924367 9.370342 2.185737 11.970877 3.451120 10.543888 1.093116 11.765519 2.170506 7.427293 6.188042 4.167097 5.966031 9.153740 5.569711 11.286867 5.019871 8.433805 2.507801 13.008248 4.335152 10.625891 0.000000 C19H14N2O7S 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 0 0 0 0 0 0 0 400.27749999999975 AuxInfo=1/0/N:20,22,21,23,24,26,25,27,16,17,11,12,18,19,13,14,28,29,15,9,10,4,5,7,6,8,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24,25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:43SO1O1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;s5s7;s6s8;s1;s1;s11;s12;s4s13s14;s13;s14;s16;s17;s18;s19;s18;s19;s20;s21;s22;s23;s9s24s26;s10s25s27;s11;s11;s12;s12;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5103901 0.0489571 0.0452938 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= 21321 NPrTT= 110396 LenC2= 15604 LenP2D= 47696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.34D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 280 281 281 283 283 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1763.43947491974 -1763.61043716269 -0.170962242950 -1759.37869957129 4.231737591399 -1763.58074491609 -4.202045344797 -1762.11887680107 1.461868115017 -1764.33382470109 -2.214947900018 -1764.13937813030 0.194446570793 -1764.36301761649 -0.223639486194 -1764.45429893549 -0.091281318999 -1764.45521176318 -0.000912827685 -1764.45710707447 -0.001895311292 -1764.45769268569 -0.000585611221 -1764.45783534542 -0.000142659729 -1764.45784242679 -0.000007081374 -1764.45785100566 -0.000008578867 -1764.45814130151 -0.000290295850 -1764.45814764610 -0.000006344593 -1764.45813998317 0.000007662933 -1764.45814947231 -0.000009489142 -1764.45815146676 -0.000001994451 -1764.45815163842 -0.000000171656 -1764.45815165081 -0.000000012393 -1764.45815165128 -0.000000000471 -1764.45815165157 -0.000000000282 -1764.45815165168 -0.000000000115 -1764.45815165165 0.000000000034 -1764.45815165 26 1.757257643306e+03 -9.440048338556e+03 3.266015262376e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341908 IEndB= 341908 NGot= 402653184 MDV= 402434519 LenX= 402434519 LenY= 402327802 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 2.32D+03 2.71D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 1.14D+03 5.45D+00. 129 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 2.96D+00 1.71D-01. 129 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 5.90D-03 1.19D-02. 120 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 2.15D-06 1.23D-04. 33 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 2.34D-10 1.37D-06. 4 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 2.44D-14 1.06D-08. 1 vectors produced by pass 7 Test12= 2.34D-14 1.00D-09 XBig12= 1.59D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 674 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 352.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 645.984 0.011 282.179 -1.794 -0.012 128.176 1163.219 0.042 800.309 -34.091 -0.107 256.106 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8101.900S 2018-03-27T21:47:48.000+02:00 -88.30425 -18.81525 -18.81525 -18.81506 -18.81505 -18.80151 -18.79125 -18.79124 -14.22568 -14.22568 -10.03653 -9.99800 -9.99800 -9.98704 -9.98703 -9.97955 -9.97954 -9.97586 -9.97584 -9.97547 -9.97546 -9.96023 -9.96022 -9.95970 -9.95970 -9.95804 -9.95802 -9.95392 -9.95388 -7.89714 -5.91741 -5.91528 -5.91347 -1.12443 -1.12442 -0.99596 -0.98678 -0.96949 -0.96948 -0.90111 -0.84400 -0.84301 -0.82171 -0.79858 -0.77344 -0.75734 -0.72946 -0.72932 -0.72278 -0.70394 -0.68447 -0.65961 -0.62697 -0.61068 -0.60258 -0.59785 -0.57878 -0.56148 -0.54877 -0.52061 -0.51421 -0.50523 -0.50297 -0.48899 -0.48388 -0.48345 -0.48319 -0.47130 -0.46865 -0.46326 -0.44660 -0.44538 -0.44415 -0.44135 -0.43734 -0.43298 -0.42634 -0.42168 -0.42107 -0.41759 -0.41162 -0.39889 -0.39513 -0.39143 -0.38107 -0.37392 -0.37117 -0.36604 -0.35163 -0.35089 -0.32064 -0.31794 -0.28518 -0.28511 -0.28213 -0.27871 -0.27623 -0.27581 -0.27111 -0.27096 -0.26757 -0.26312 -0.26093 -0.25419 -0.25286 -0.25272 -0.24036 -0.16519 -0.16369 -0.13815 -0.13499 -0.08785 -0.08743 -0.08586 -0.08485 -0.06106 -0.05570 -0.02927 -0.02204 -0.00242 0.03936 0.03949 0.04784 0.05206 0.06298 0.07860 0.08172 0.08508 0.08696 0.09514 0.09770 0.11422 0.12080 0.12477 0.12568 0.12821 0.12919 0.13113 0.13487 0.13969 0.14605 0.14855 0.15332 0.15577 0.16757 0.17624 0.17870 0.18964 0.19048 0.19551 0.19871 0.20054 0.21531 0.22456 0.23392 0.24241 0.24465 0.24491 0.24621 0.25441 0.25493 0.27612 0.27927 0.27977 0.29115 0.29221 0.29526 0.30215 0.30339 0.30414 0.30897 0.31129 0.31182 0.31477 0.31824 0.32008 0.32873 0.34003 0.34314 0.34855 0.35130 0.35390 0.35882 0.36294 0.36760 0.37181 0.38020 0.38735 0.38926 0.39919 0.40177 0.40863 0.41782 0.42288 0.42449 0.43493 0.44005 0.44746 0.45381 0.45685 0.46728 0.47914 0.48600 0.48883 0.50171 0.50315 0.51715 0.51857 0.52289 0.52485 0.53586 0.54075 0.54812 0.54888 0.56044 0.56284 0.56756 0.57137 0.58222 0.58453 0.59711 0.61156 0.62556 0.64128 0.64172 0.65214 0.65753 0.65987 0.66155 0.67526 0.67768 0.69660 0.69738 0.70161 0.71593 0.72197 0.72485 0.73434 0.75371 0.76758 0.77285 0.77430 0.80507 0.81170 0.82067 0.83119 0.83784 0.85497 0.86821 0.87146 0.88765 0.89436 0.90237 0.91478 0.92380 0.93017 0.94043 0.95431 0.97715 0.98288 0.99291 1.00864 1.01205 1.01717 1.02523 1.04573 1.05791 1.07629 1.08257 1.08311 1.12846 1.13076 1.17325 1.17435 1.18481 1.23333 1.26100 1.28280 1.30610 1.31414 1.33298 1.33977 1.38053 1.38924 1.40569 1.42178 1.52955 1.52988 1.53950 1.55644 1.62619 1.72699 1.72762 5.08131 5.09112 5.12743 7.32219 22.22736 22.31405 22.40688 22.45303 22.49411 22.51748 22.52813 22.52938 22.55180 22.56243 22.58976 22.59343 22.60276 22.67417 22.67713 22.70457 22.71192 22.73522 22.73680 31.32632 31.32663 41.40855 41.41581 41.43376 41.43421 41.49808 41.53834 41.53868 191.55458 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 37 38 39 40 41 42 43 S O O O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.939495 -0.546611 -0.546651 -0.173484 -0.200530 -0.200527 -0.196039 -0.196033 0.028756 0.028764 -0.835268 -0.835071 0.373452 0.372887 -0.092680 -0.367112 -0.367411 0.412190 0.412225 -0.359616 -0.359629 -0.369362 -0.369435 -0.367509 -0.367504 -0.377603 -0.377606 0.373175 0.373138 0.328906 0.322148 0.328875 0.322158 0.276358 0.276431 0.255944 0.255947 0.321279 0.321386 0.292984 0.292978 0.298098 0.298106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O O O O O N N C C C C C C C C C C C C C C C C C C C 0.939495 -0.546611 -0.546651 -0.173484 -0.200530 -0.200527 -0.196039 -0.196033 0.028756 0.028764 -0.184213 -0.184038 0.373452 0.372887 -0.092680 -0.090754 -0.090980 0.412190 0.412225 -0.103672 -0.103682 -0.048083 -0.048048 -0.074525 -0.074526 -0.079505 -0.079500 0.373175 0.373138 0.00000 -1.90452313e-04 2.61536896e+00 1.75703588e-03 6.45983572e+02 1.08931233e-02 2.82179270e+02 -1.79372466e+00 -1.22157602e-02 1.28176174e+02 -0.0018 0.0006 0.0010 2.5410 5.0143 8.9749 14.4481 28.9065 37.3661 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3157 28.9049 37.3659 44.0298 45.4859 62.3073 67.2297 74.7090 79.6121 115.1598 120.7171 133.5378 136.0329 146.6928 181.2641 188.1339 207.5021 223.5945 229.8940 254.9167 256.6912 292.6413 311.9102 328.2885 343.3246 351.0921 358.0624 392.8307 406.4222 414.6321 417.5831 417.7275 448.1565 487.0681 496.8167 503.2984 509.1640 521.9865 570.6828 621.3505 622.8590 628.1180 634.1603 666.4153 669.2389 681.6336 688.7857 728.9971 733.4254 757.8549 761.0041 774.2679 780.0647 800.9479 820.4977 830.3886 848.0112 856.2241 858.2105 888.5136 891.8042 899.2283 930.7714 933.3318 947.9719 977.3194 993.8056 993.9140 1002.1387 1002.2069 1028.0362 1028.8101 1077.3115 1085.7248 1091.7386 1091.8207 1118.4690 1119.8211 1164.4844 1188.5159 1193.0660 1193.3994 1205.0404 1205.2134 1220.9307 1222.3616 1235.8210 1271.5556 1316.6777 1316.7557 1344.6552 1345.8412 1370.5956 1371.4650 1398.5524 1399.1527 1417.5135 1417.9406 1436.4316 1440.7071 1483.5188 1483.9849 1562.0755 1582.7511 1583.5564 1603.2653 1603.6203 1609.1545 1629.1017 3055.7477 3056.2939 3091.8509 3092.2192 3107.9642 3108.4560 3144.9778 3144.9910 3155.0993 3155.1829 3182.6845 3182.7011 3186.3880 3186.3928 11.6550 10.1589 8.6853 12.2406 8.6574 9.7872 9.5122 5.0945 6.2647 6.9990 9.2961 8.2054 8.4906 8.8506 8.0337 9.8056 7.8925 9.1259 9.3157 7.2024 5.2259 6.1063 6.1458 2.6402 3.6539 4.5981 6.9132 6.1030 4.7359 8.3212 3.0119 3.1040 7.4109 5.7786 4.1217 3.8508 6.2395 4.1415 6.6441 6.7503 6.7000 7.1347 7.7380 5.4065 4.8481 4.4376 5.2843 4.0855 3.9894 4.8006 6.0752 6.8167 6.6759 6.8535 4.8608 3.7449 2.0116 1.5434 1.6220 1.3748 1.4304 1.7403 1.5632 1.7965 3.4324 3.8124 1.3679 1.3725 3.1347 3.0517 1.3004 1.3019 1.5296 1.3317 3.0795 3.0300 1.3709 1.3695 1.7335 1.4042 1.9253 1.8313 1.6425 1.2259 2.6963 2.8052 2.3587 3.5559 1.3953 1.3940 2.2756 2.4087 4.3867 4.2692 5.6356 5.3052 2.8211 2.8482 1.2173 1.1975 2.2785 2.2953 11.4521 7.2959 7.2926 5.8614 5.8601 6.9504 7.9140 1.0587 1.0582 1.0883 1.0884 1.0953 1.0952 1.0909 1.0909 1.1091 1.1096 1.0937 1.0937 1.0953 1.0953 0.0014 0.0050 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