Gaussian 09 GINC-KIMIK2062 CBGUSER 000093883 EM64L-G09RevD.01 29-Jun-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 380.2677999999997 0 1 AuxInfo=1/0/N:29,30,25,26,27,28,19,20,21,22,13,14,17,18,7,8,9,10,11,12,15,16,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;;;s7s11;s8s12;s1s11;s2s12;s9s15;s10s16;s7;s8;s9;s10;s3s5s11;s4s6s12;s19;s20;s21s25;s22s26;s1;s2;s13;s14;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s5;s6;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18096.inp" -scrdir="/scratch/" chk=000093883.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 000093883 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 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 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 1 1 1 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 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 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 16 17 18 19 19 20 20 21 21 22 22 25 25 26 26 27 28 29 29 29 30 30 30 15 29 16 30 23 24 6 23 43 24 44 9 13 19 10 14 20 17 21 18 22 13 15 23 14 16 24 31 32 17 18 33 34 25 35 26 36 27 37 28 38 27 39 28 40 41 42 45 46 47 48 49 50 1.363 1.4258 1.3632 1.4259 1.2434 1.2284 1.3752 1.3948 1.015 1.3818 1.0147 1.4153 1.4044 1.4043 1.4152 1.4044 1.4043 1.4045 1.4044 1.4044 1.4044 1.3952 1.3918 1.4564 1.3811 1.3767 1.4861 1.0888 1.0879 1.3951 1.395 1.0858 1.0859 1.3951 1.0881 1.3951 1.088 1.3951 1.088 1.3952 1.0881 1.3917 1.0861 1.3917 1.0862 1.0862 1.0861 1.0952 1.0953 1.0954 1.0955 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 16 6 6 23 5 5 24 9 9 13 10 10 14 7 7 17 8 8 18 13 13 15 14 14 16 7 7 11 8 8 12 1 1 11 2 2 12 9 9 15 10 10 16 7 7 25 8 8 26 9 9 27 10 10 28 3 3 5 4 4 6 19 19 27 20 20 28 21 21 25 22 22 26 1 1 1 45 45 46 2 2 2 48 48 49 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 29 29 29 30 30 30 30 30 30 29 30 23 43 43 24 44 44 13 19 19 14 20 20 17 21 21 18 22 22 15 23 23 16 24 24 11 31 31 12 32 32 11 17 17 12 18 18 15 33 33 16 34 34 25 35 35 26 36 36 27 37 37 28 38 38 5 11 11 6 12 12 27 39 39 28 40 40 25 41 41 26 42 42 45 46 47 46 47 47 48 49 50 49 50 50 116.9999 116.9934 119.7938 116.6454 123.5451 118.6922 116.8314 124.4541 119.2745 119.2704 121.4551 119.2774 119.2779 121.4447 119.276 119.2824 121.4416 119.2806 119.2774 121.4419 120.0492 119.0951 120.8556 122.18 118.0138 119.8062 120.6776 119.3442 119.9774 119.5945 119.5754 120.829 120.8903 119.0641 120.0457 121.9404 119.0658 118.9937 120.677 116.3338 122.9892 120.6737 116.3327 122.9936 120.68 120.5556 118.7643 120.6736 120.5544 118.7719 120.6707 120.6286 118.7007 120.6785 120.6198 118.7017 122.6576 120.5525 116.785 124.951 119.3649 115.679 120.0502 119.9461 120.0037 120.0553 119.9423 120.0024 120.0462 119.948 120.0057 120.0373 119.9546 120.0081 106.9913 111.705 111.7122 106.702 106.7222 112.5848 111.6983 111.7119 106.9921 112.5819 106.7031 106.7315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 D116 D117 D118 29 29 15 15 15 30 30 16 16 16 23 23 43 43 6 6 43 43 5 5 44 44 13 13 19 19 9 9 19 19 9 9 13 13 14 14 20 20 10 10 20 20 10 10 14 14 7 7 21 21 7 7 17 17 8 8 22 22 8 8 18 18 15 15 23 23 13 13 23 23 13 13 15 15 16 16 24 24 14 14 24 24 14 14 16 16 1 1 11 11 2 2 12 12 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 19 19 39 39 20 20 40 40 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 15 15 29 29 29 16 16 30 30 30 6 6 6 6 23 23 23 23 24 24 24 24 9 9 9 9 13 13 13 13 19 19 19 19 10 10 10 10 14 14 14 14 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 13 13 13 13 15 15 15 15 23 23 23 23 14 14 14 14 16 16 16 16 24 24 24 24 17 17 17 17 18 18 18 18 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 11 17 45 46 47 12 18 48 49 50 24 44 24 44 3 11 3 11 4 12 4 12 17 21 17 21 11 31 11 31 25 35 25 35 18 22 18 22 12 32 12 32 26 36 26 36 15 33 15 33 27 37 27 37 16 34 16 34 28 38 28 38 7 31 7 31 1 17 1 17 3 5 3 5 8 32 8 32 2 18 2 18 4 6 4 6 9 33 9 33 10 34 10 34 27 39 27 39 28 40 28 40 25 41 25 41 26 42 26 42 21 41 21 41 22 42 22 42 179.9997 -0.0148 179.9859 63.5578 -63.5578 -179.9976 -0.019 63.5595 -63.5466 179.9857 177.4318 -4.2072 -3.9581 174.4029 0.0014 -179.2031 -178.5081 2.2874 0.0078 -179.153 -178.2185 2.6207 -0.002 -179.995 179.9928 -0.0002 0.0026 179.6749 -179.9921 -0.3198 0.0166 179.9976 -179.9887 -0.0077 -0.0006 180.0 179.9978 -0.0016 0.0034 179.6294 -179.995 -0.369 0.0047 179.9977 -179.9969 -0.0039 0.0054 -179.9996 179.9982 -0.0068 -0.0119 -179.9953 179.9953 0.0119 0.0066 -179.9987 -179.9941 0.0007 -0.0006 179.9938 -180.0 -0.0056 -0.0066 -179.6768 -179.9969 0.3329 179.9952 0.0098 -0.0147 180.0 30.7774 -150.0004 -149.2129 30.0094 -0.0126 -179.6338 -179.9896 0.3893 179.997 0.0184 -0.0265 179.995 30.7857 -150.0036 -149.1918 30.0189 -179.9949 0.0105 -0.0093 179.996 -179.9944 0.0113 -0.0152 179.9904 -0.0211 179.9929 179.9976 0.0116 -0.0056 179.999 -179.9988 0.0059 0.0075 -179.9948 179.9913 -0.011 -0.0003 -179.9964 -179.9948 0.0091 0.009 -179.9887 179.9949 -0.0028 0.0034 179.9995 179.9988 -0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 300 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 17774 LenP2D= 53945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.67D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00515 0.00843 0.01150 0.01350 0.01491 0.01653 0.01753 0.01760 0.01810 0.01901 0.01916 0.01982 0.01995 0.01999 0.02001 0.02008 0.02022 0.02085 0.02087 0.02090 0.02091 0.02093 0.02093 0.02094 0.02094 0.02098 0.02110 0.02150 0.02159 0.02164 0.02165 0.02169 0.02169 0.02179 0.02180 0.02181 0.02187 0.02218 0.02243 0.02362 0.03663 0.04132 0.04931 0.09999 0.10139 0.10769 0.10779 0.14383 0.15468 0.15984 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16024 0.16041 0.16063 0.16154 0.21754 0.21996 0.22000 0.22011 0.22493 0.22529 0.23112 0.23194 0.23416 0.23895 0.24270 0.24505 0.24558 0.24758 0.24979 0.25000 0.25000 0.25001 0.25001 0.25014 0.26226 0.29012 0.31089 0.33784 0.34123 0.34195 0.34196 0.34208 0.34224 0.34291 0.34939 0.35019 0.35032 0.35037 0.35046 0.35061 0.35232 0.35258 0.35264 0.35269 0.35293 0.35391 0.37887 0.38199 0.38770 0.39543 0.41305 0.41472 0.41592 0.41926 0.42169 0.42846 0.43847 0.44057 0.44452 0.44568 0.44662 0.45185 0.45551 0.45732 0.45757 0.45800 0.45806 0.45911 0.46456 0.46583 0.46698 0.47330 0.47615 0.48541 0.48962 0.49622 0.52328 0.55982 0.65968 0.83558 0.89531 RFO step: Lambda=-4.69897033D-07. 1 2 3 0.00131186 0.00000191 0.00000000 0.00000040 0.00000017 0.00000017 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 R46 R47 R48 R49 R50 R51 R52 R53 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 D111 D112 D113 D114 D115 D116 D117 D118 2.65889 2.76840 2.65889 2.76841 2.42178 2.42175 2.61866 2.60276 1.95120 2.60275 1.95122 2.73589 2.69758 2.70979 2.73588 2.69759 2.70978 2.70651 2.70901 2.70651 2.70902 2.64514 2.73889 2.83912 2.64517 2.73891 2.83914 2.07126 2.07125 2.63968 2.63969 2.06813 2.06812 2.63947 2.07166 2.63948 2.07166 2.64136 2.07235 2.64136 2.07235 2.70598 2.06953 2.70598 2.06953 2.07056 2.07056 2.07740 2.09018 2.09018 2.09018 2.09017 2.07740 2.08347 2.08346 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0.00067 0.00041 0.00098 0.00071 0.00004 0.00116 -0.00026 0.00086 -0.00039 -0.00002 -0.00038 -0.00002 -0.00065 -0.00022 -0.00037 0.00006 -0.00001 0.00006 -0.00003 0.00004 0.00000 0.00005 0.00000 0.00005 0.00009 0.00010 0.00000 0.00001 0.00005 0.00010 -0.00003 0.00001 -0.00003 -0.00004 -0.00010 -0.00011 -0.00001 -0.00005 -0.00006 -0.00010 2.65886 2.76843 2.65887 2.76843 2.42178 2.42176 2.61855 2.60280 1.95130 2.60280 1.95130 2.73587 2.69757 2.70980 2.73587 2.69757 2.70979 2.70654 2.70902 2.70655 2.70902 2.64513 2.73887 2.83906 2.64514 2.73885 2.83904 2.07127 2.07127 2.63968 2.63968 2.06815 2.06814 2.63949 2.07167 2.63949 2.07167 2.64138 2.07236 2.64138 2.07236 2.70599 2.06954 2.70599 2.06954 2.07056 2.07056 2.07744 2.09016 2.09015 2.09016 2.09015 2.07744 2.08344 2.08345 2.07861 2.05127 2.15331 2.07862 2.05125 2.15332 2.07048 2.08165 2.13106 2.07047 2.08165 2.13106 2.07689 2.07489 2.13141 2.07691 2.07488 2.13140 2.06042 2.02646 2.19631 2.06044 2.02646 2.19629 2.13904 2.10542 2.03873 2.13903 2.10542 2.03874 2.02726 2.14515 2.11078 2.02724 2.14517 2.11078 2.10876 2.06712 2.10731 2.10875 2.06711 2.10732 2.10615 2.07373 2.10330 2.10616 2.07374 2.10329 2.10490 2.07974 2.09855 2.10490 2.07974 2.09854 2.10411 2.14164 2.03744 2.10414 2.14167 2.03738 2.09508 2.10009 2.08801 2.09508 2.10009 2.08802 2.10370 2.09422 2.08527 2.10370 2.09421 2.08527 1.83025 1.93359 1.93361 1.92130 1.92144 1.92191 1.93357 1.93362 1.83025 1.92191 1.92130 1.92144 3.13914 -0.00287 -3.13910 1.07177 -1.06662 3.13922 -0.00267 1.07168 -1.06671 -3.13921 3.14130 -0.00053 -0.00048 3.14087 -0.00031 3.14130 3.14149 -0.00008 -0.00017 -3.14153 -3.14151 0.00032 -0.00019 3.14149 3.14149 -0.00002 0.00008 -3.14131 3.14157 0.00018 0.00000 -3.14155 -3.14150 0.00013 -0.00020 3.14147 3.14149 -0.00002 0.00010 -3.14136 3.14159 0.00013 0.00001 -3.14155 -3.14148 0.00015 0.00009 -3.14117 3.14159 0.00033 0.00002 -3.14158 -3.14148 0.00010 0.00009 -3.14119 -3.14158 0.00032 0.00002 -3.14159 -3.14149 0.00009 0.00014 3.14154 -3.14120 0.00020 3.14093 -0.00025 -0.00094 3.14106 -0.00017 3.14140 -3.14149 0.00008 0.00011 3.14158 -3.14118 0.00029 3.14107 -0.00023 -0.00085 3.14103 0.00006 3.14141 -3.14121 0.00014 -3.14102 0.00023 0.00014 3.14139 -3.14115 0.00012 0.00012 3.14140 0.00001 3.14157 3.14156 -0.00007 0.00000 3.14156 3.14156 -0.00007 -0.00001 3.14156 -3.14159 -0.00002 -0.00001 3.14156 -3.14159 -0.00001 0.00000 -3.14158 -3.14156 0.00005 0.00000 -3.14158 -3.14156 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000024 0.007073 0.001312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.325883e-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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 16 17 18 19 19 20 20 21 21 22 22 25 25 26 26 27 28 29 29 29 30 30 30 15 29 16 30 23 24 6 23 43 24 44 9 13 19 10 14 20 17 21 18 22 13 15 23 14 16 24 31 32 17 18 33 34 25 35 26 36 27 37 28 38 27 39 28 40 41 42 45 46 47 48 49 50 1.407 1.465 1.407 1.465 1.2816 1.2815 1.3857 1.3773 1.0325 1.3773 1.0325 1.4478 1.4275 1.434 1.4478 1.4275 1.434 1.4322 1.4335 1.4322 1.4336 1.3997 1.4494 1.5024 1.3998 1.4494 1.5024 1.0961 1.0961 1.3969 1.3969 1.0944 1.0944 1.3968 1.0963 1.3968 1.0963 1.3977 1.0966 1.3977 1.0966 1.4319 1.0951 1.4319 1.0951 1.0957 1.0957 1.0993 1.1061 1.1061 1.1061 1.1061 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 16 6 6 23 5 5 24 9 9 13 10 10 14 7 7 17 8 8 18 13 13 15 14 14 16 7 7 11 8 8 12 1 1 11 2 2 12 9 9 15 10 10 16 7 7 25 8 8 26 9 9 27 10 10 28 3 3 5 4 4 6 19 19 27 20 20 28 21 21 25 22 22 26 1 1 1 45 45 46 2 2 2 48 48 49 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 29 29 29 30 30 30 30 30 30 29 30 23 43 43 24 44 44 13 19 19 14 20 20 17 21 21 18 22 22 15 23 23 16 24 24 11 31 31 12 32 32 11 17 17 12 18 18 15 33 33 16 34 34 25 35 35 26 36 36 27 37 37 28 38 38 5 11 11 6 12 12 27 39 39 28 40 40 25 41 41 26 42 42 45 46 47 46 47 47 48 49 50 49 50 50 119.374 119.3735 119.0974 117.5237 123.3789 119.0957 117.5234 123.3808 118.6293 119.2685 122.1022 118.6287 119.2686 122.1027 118.9985 118.8812 122.1203 118.9994 118.8809 122.1197 118.0573 116.1102 125.8325 118.0563 116.1023 125.8414 122.5551 120.628 116.8169 122.5558 120.6275 116.8167 116.1458 122.9187 120.9355 116.1511 122.9129 120.9359 120.8242 118.4377 120.7381 120.8238 118.4372 120.739 120.6756 118.814 120.5104 120.676 118.8141 120.5099 120.6034 119.1591 120.2374 120.6038 119.1589 120.2373 120.5508 122.7157 116.7332 120.5496 122.7167 116.7336 120.0384 120.3272 119.6344 120.0382 120.3271 119.6347 120.5329 119.9898 119.4773 120.5327 119.9899 119.4775 104.864 110.7878 110.7943 110.0813 110.0903 110.1121 110.7885 110.793 104.8635 110.1121 110.0811 110.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 D111 D112 D113 D114 D115 D116 D117 29 29 15 15 15 30 30 16 16 16 23 23 43 43 6 6 43 43 5 5 44 44 13 13 19 19 9 9 19 19 9 9 13 13 14 14 20 20 10 10 20 20 10 10 14 14 7 7 21 21 7 7 17 17 8 8 22 22 8 8 18 18 15 15 23 23 13 13 23 23 13 13 15 15 16 16 24 24 14 14 24 24 14 14 16 16 1 1 11 11 2 2 12 12 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 19 19 39 39 20 20 40 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 15 15 29 29 29 16 16 30 30 30 6 6 6 6 23 23 23 23 24 24 24 24 9 9 9 9 13 13 13 13 19 19 19 19 10 10 10 10 14 14 14 14 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 13 13 13 13 15 15 15 15 23 23 23 23 14 14 14 14 16 16 16 16 24 24 24 24 17 17 17 17 18 18 18 18 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 11 17 45 46 47 12 18 48 49 50 24 44 24 44 3 11 3 11 4 12 4 12 17 21 17 21 11 31 11 31 25 35 25 35 18 22 18 22 12 32 12 32 26 36 26 36 15 33 15 33 27 37 27 37 16 34 16 34 28 38 28 38 7 31 7 31 1 17 1 17 3 5 3 5 8 32 8 32 2 18 2 18 4 6 4 6 9 33 9 33 10 34 10 34 27 39 27 39 28 40 28 40 25 41 25 41 26 42 26 42 21 41 21 41 22 42 22 179.8292 -0.195 -179.8489 61.418 -61.1017 179.8462 -0.1865 61.4134 -61.106 -179.8537 179.9916 0.0094 -0.0302 179.9877 0.0863 179.8903 180.1094 -0.0866 -0.0801 -180.0033 -180.099 -0.0223 -0.0246 179.9783 179.9921 -0.005 0.019 -179.968 180.0019 0.0148 0.0007 -179.9982 -179.982 0.0191 -0.0256 179.9792 179.9901 -0.005 0.0174 -179.9713 180.0011 0.0124 0.002 -179.996 -179.9817 0.0204 0.0005 -179.9597 179.9975 0.0373 0.0078 -179.9983 -179.9892 0.0047 0.0033 -179.955 -180.0018 0.04 0.006 -179.9997 -179.989 0.0053 0.0105 179.998 -179.9571 0.0304 179.941 -0.0354 -0.0949 179.9288 -0.0991 180.1015 -180.0638 0.1368 0.0131 180.0022 -179.9539 0.0352 179.9318 -0.0362 -0.1048 179.9272 0.0012 179.9227 -179.9629 -0.0415 -179.9447 0.0146 0.03 179.9893 -179.9376 0.0197 0.0282 179.9855 0.0011 179.9951 179.9999 -0.0061 0.0002 179.9953 179.9981 -0.0068 -0.0062 179.9923 -180.0001 -0.0015 -0.0038 179.9929 -179.9981 -0.0014 0.0017 -179.9968 -179.9924 0.0091 0.0007 -179.9961 -179.9945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 380.2677999999997 AuxInfo=1/0/N:29,30,25,26,27,28,19,20,21,22,13,14,17,18,7,8,9,10,11,12,15,16,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;;;s7s11;s8s12;s1s11;s2s12;s9s15;s10s16;s7;s8;s9;s10;s3s5s11;s4s6s12;s19;s20;s21s25;s22s26;s1;s2;s13;s14;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s5;s6;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.852449 0.000000 3.993029 3.976303 0.000000 4.002800 3.976906 4.897111 0.000000 2.600008 3.767489 2.315813 2.752969 0.000000 3.795505 2.575441 2.752912 2.315847 1.375169 0.000000 4.171522 8.009649 4.220122 7.312403 4.817817 6.074968 0.000000 8.010159 4.171548 7.290001 4.190778 6.048088 4.792227 10.797747 0.000000 3.667546 8.469880 5.004653 7.258428 5.058451 6.411183 1.415345 11.064386 0.000000 8.470124 3.667568 7.232729 4.975432 6.382122 5.029708 11.064191 1.415206 11.437479 0.000000 2.396363 5.707302 2.346932 5.012518 2.428421 3.700558 2.432762 8.458461 2.808557 8.717679 0.000000 5.736640 2.395688 5.012430 2.346861 3.700549 2.428426 8.484974 2.407439 8.746053 2.778806 6.106039 0.000000 3.665592 6.671694 2.836409 6.289244 3.647169 4.809853 1.404418 9.540815 2.433017 9.741809 1.395180 7.230911 0.000000 6.672304 3.665709 6.269903 2.807459 4.784587 3.624840 9.540835 1.404447 9.742027 2.432958 7.205585 1.381100 8.331157 0.000000 1.362995 6.327006 3.553115 4.934786 2.869547 4.221640 2.808642 8.790776 2.432793 9.179184 1.391765 6.458126 2.414163 7.465619 0.000000 6.327334 1.363204 4.909721 3.529618 4.192243 2.840730 8.790619 2.808458 9.179255 2.432587 6.429407 1.376696 7.465401 2.414121 6.942942 0.000000 2.377326 7.710773 4.722909 6.164760 4.240823 5.604147 2.433110 10.124856 1.404503 10.557142 2.414085 7.819841 2.788924 8.777921 1.395138 8.336244 0.000000 7.710979 2.377446 6.137877 4.696386 5.574548 4.211505 10.124629 2.432963 10.557131 1.404406 7.790749 2.388153 8.777653 2.788912 8.336147 1.395045 9.729967 0.000000 5.575623 9.073318 5.141874 8.604507 6.058218 7.244950 1.404264 11.932521 2.432833 12.151767 3.723789 9.655298 2.450025 10.713006 4.212833 9.895850 3.712154 11.188207 0.000000 9.073882 5.575737 8.583187 5.113752 7.219685 6.034496 11.932643 1.404350 12.152046 2.432880 9.629964 3.701739 10.713130 2.450002 9.896087 4.212737 11.188499 3.712137 13.067623 0.000000 4.827367 9.862542 6.379621 8.513992 6.433135 7.794965 2.433083 12.404483 1.404381 12.814686 4.212869 10.103917 3.712269 11.064036 3.723817 10.568296 2.450041 11.949947 2.788837 13.460122 0.000000 9.862806 4.827463 8.487270 6.350170 7.765792 6.404130 12.404398 2.432958 12.814775 1.404447 10.075315 4.183185 11.063941 3.712237 10.568285 3.723693 11.950021 2.450017 13.459976 2.788825 14.197304 0.000000 2.839613 4.303257 1.243384 4.145739 1.394760 2.396353 3.755622 7.176695 4.264836 7.340578 1.456390 4.823085 2.458392 5.997440 2.477345 5.036155 3.753846 6.376422 4.908182 8.403491 5.669056 8.678058 0.000000 4.303861 2.839653 4.131587 1.228429 2.371698 1.381774 7.176569 3.755619 7.340680 4.264747 4.798061 1.486057 5.997256 2.458406 5.036288 2.477399 6.376606 3.753839 8.403219 4.908171 8.678060 5.669032 3.650643 0.000000 6.387092 10.376073 6.483326 9.674910 7.236446 8.484533 2.432596 13.173242 2.808332 13.445258 4.865299 10.889498 3.723770 11.916347 5.060435 11.186137 4.212765 12.500803 1.395109 14.280321 2.414018 14.771558 6.161008 9.582535 0.000000 10.376598 6.387193 9.651630 6.454644 8.458078 7.210857 13.173337 2.432621 13.445522 2.808389 10.863228 4.839903 11.916441 3.723762 11.186344 5.060317 12.501076 4.212724 14.280303 1.395141 14.771698 2.413967 9.582761 6.161009 15.523672 0.000000 6.075440 10.729466 7.010736 9.634887 7.396187 8.724436 2.808523 13.389049 2.432610 13.748994 5.060486 11.090772 4.212869 12.075366 4.865347 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15.726715 4.347931 16.940569 2.497675 18.028352 2.512629 18.561711 0.000000 1.818475 4.670843 3.256995 2.344280 1.032532 2.075761 5.080629 6.319904 5.057074 6.915716 2.664740 4.040082 4.047620 4.921364 2.633368 4.932227 3.993571 6.296489 6.445867 7.361552 6.411747 8.349082 2.127902 2.548936 7.519589 8.687951 7.501632 9.123921 3.001163 5.967266 4.534520 4.709172 4.488932 7.071798 6.778423 7.240251 6.730918 8.947991 8.535423 9.519269 8.509243 10.211434 0.000000 4.670369 1.819015 2.344357 3.256987 2.075765 1.032542 6.320025 5.080758 6.915724 5.057300 4.040104 2.664786 4.921523 4.047652 4.932069 2.633637 6.296362 3.993874 7.361759 6.445964 8.349085 6.412006 2.548969 2.127927 8.688121 7.519740 9.124000 7.501853 5.966657 3.001803 4.709458 4.534459 7.071589 4.489309 7.240536 6.778460 8.947932 6.731220 9.519488 8.535553 10.211505 8.509480 2.971463 0.000000 2.044723 7.458116 6.048596 3.767876 3.998740 4.905493 6.148105 7.913954 5.381563 8.894708 4.467434 6.176052 5.730990 6.514290 3.343290 7.400169 3.952697 8.639903 7.568900 8.551490 6.322367 10.272294 4.787207 4.773506 8.229859 9.948239 7.678269 10.734897 1.099312 8.836726 6.598613 5.820107 3.649954 9.566403 8.258339 8.052491 6.136105 11.063216 9.324233 10.545184 8.459948 11.822959 2.974354 5.887422 0.000000 2.125965 8.306672 6.185938 5.122657 4.572549 5.733279 5.229548 9.316678 4.241495 10.188591 4.148715 7.389870 5.150845 7.903700 2.801830 8.474062 2.879928 9.782579 6.572955 10.046399 4.985396 11.591368 4.929794 5.926719 7.045561 11.435755 6.352351 12.147502 1.106076 9.581324 6.143429 7.307088 2.358993 10.629833 7.384868 9.603259 4.703546 12.314474 8.129457 12.073603 7.057714 13.238672 3.699121 6.599209 1.807449 0.000000 2.126044 8.305772 6.182667 5.123086 4.570558 5.731791 5.226811 9.316971 4.239365 10.188238 4.145745 7.389759 5.147711 7.904153 2.799738 8.473367 2.878238 9.781786 6.570187 10.047126 4.983783 11.590911 4.926397 5.926514 7.043155 11.436248 6.350494 12.147445 1.106074 9.579363 6.140000 7.308107 2.359136 10.628783 7.381872 9.604531 4.702673 12.313655 8.126988 12.074351 7.056189 13.238533 3.698294 6.597055 1.807547 1.813327 0.000000 8.307880 2.125978 5.125150 6.186343 5.734866 4.573781 9.318857 5.229337 10.190463 4.241281 7.391977 4.148652 7.906045 5.150687 8.475732 2.801801 9.784201 2.879787 10.048725 6.572699 11.593165 4.985146 5.929113 4.929986 11.437944 7.045284 12.149456 6.352078 9.582160 1.106077 7.309756 6.143263 10.631228 2.358878 9.605793 7.384618 12.316090 4.703305 12.075876 8.129166 13.240567 7.057429 6.600308 3.701129 9.416817 10.118545 10.277710 0.000000 8.304869 2.126029 5.122545 6.182742 5.731468 4.570340 9.317148 5.226804 10.188345 4.239244 7.389391 4.145855 7.904117 5.147794 8.472951 2.799738 9.781614 2.878085 10.047545 6.570172 11.591168 4.983585 5.925801 4.926760 11.436779 7.043074 12.147892 6.350331 9.578365 1.106071 7.308117 6.140134 10.628562 2.358851 9.605010 7.381914 12.313858 4.702389 12.075019 8.126916 13.239055 7.055985 6.597065 3.697491 9.412543 10.275999 10.112679 1.813327 0.000000 7.458579 2.044719 3.769036 6.049003 4.906322 3.999364 7.915370 6.148065 8.895984 5.381442 6.177159 4.467506 6.515666 5.731026 7.401087 3.343279 8.640943 3.952570 8.553058 7.568845 10.273615 6.322188 4.774559 4.787596 9.949805 8.229753 10.736354 7.678107 8.837035 1.099311 5.821626 6.598687 9.567339 3.649761 8.054144 8.258328 11.064450 6.135868 10.546825 9.324129 11.824427 8.459752 5.888197 2.975003 8.843100 9.416289 9.413885 1.807448 1.807557 0.000000 0.4825378 0.0529576 0.0477503 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= 308 308 308 308 308 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 17550 LenP2D= 53071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.91D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 305 305 306 307 307 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1334.69765354317 -1334.44767317562 0.249980367547 -1335.06020405768 -0.612530882061 -1335.13022440251 -0.070020344826 -1335.19883737952 -0.068612977015 -1335.21047199240 -0.011634612879 -1335.21148895761 -0.001016965205 -1335.21164791169 -0.000158954082 -1335.21168551708 -0.000037605390 -1335.21164259434 0.000042922738 -1335.21166090783 -0.000018313487 -1335.21164581801 0.000015089823 -1335.21166388770 -0.000018069699 -1335.21166455978 -0.000000672073 -1335.21166456713 -0.000000007351 -1335.21166456746 -0.000000000337 -1335.21166456758 -0.000000000118 -1335.21166456751 0.000000000073 -1335.21166457 18 1.330998753079e+03 -8.374601135363e+03 3.078469537240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 402653184 MDV= 402416235 LenX= 402416235 LenY= 402300194 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. 7.73968733e-02 -2.34668567e-02 -3.80036141e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030932244 0.000251564 -0.002980883 0.031078488 -0.000606019 -0.003007769 -0.022171044 0.043893140 0.003493359 0.030292789 -0.062508273 0.002894113 0.017124750 0.016409877 0.007167885 -0.004001870 -0.015340410 0.007933614 -0.002645115 0.010824672 0.004486365 0.000572079 -0.012476267 0.005628996 -0.000732527 -0.008256188 -0.004367418 0.000931928 0.008181333 -0.004364554 -0.003302377 0.012143787 0.014190777 0.036367082 -0.023223244 0.015169256 -0.011186680 0.001272937 -0.001768305 0.000568245 -0.002961057 0.001233529 0.044774121 -0.027825250 -0.006018865 -0.052835137 0.037600583 -0.010334565 0.000483785 -0.002693933 -0.002307810 -0.001644829 0.004779620 -0.003224924 0.017763999 0.011237068 0.009142327 -0.017906511 -0.010743687 0.008941045 0.021941468 -0.004670285 0.001251771 -0.022175659 0.004658520 0.001318013 -0.011633173 -0.028231209 -0.004005124 -0.020384972 0.048790124 -0.004032191 -0.006695710 0.023353927 0.011366495 0.006627748 -0.023389558 0.011389279 0.004772739 -0.022514317 -0.011178280 -0.004616739 0.022550364 -0.011236155 -0.010955894 -0.019041515 -0.012370476 0.010649322 0.018889662 -0.012164194 -0.004483523 0.002993576 -0.000274034 0.004931077 -0.003127933 -0.000417670 -0.001548026 -0.003597116 -0.002546249 0.001204219 0.003627080 -0.002538767 -0.003768788 0.004498723 0.001675941 0.003789622 -0.004588256 0.001714346 -0.000886823 -0.005427358 -0.003046639 0.000892755 0.005383665 -0.003040412 0.004176197 0.003883746 0.002716366 -0.004198506 -0.003857635 0.002705287 0.005986318 -0.002302917 -0.000260036 -0.006071809 0.002341087 -0.000260929 -0.000775357 -0.008473723 -0.005399807 0.000530859 0.008360140 -0.005665933 -0.006509052 0.001373129 -0.000287523 0.007600654 -0.003063901 0.003691815 0.008303813 0.000672888 -0.002189929 -0.007584852 0.003028394 0.003603446 -0.008289253 -0.000663731 -0.002158189 0.006572408 -0.001415826 -0.000266397 0.062508273 0.014436156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1335.26503168099 -1335.26505201411 -0.000020333120 -1335.26505196307 0.000000051047 -1335.26505204935 -0.000000086288 -1335.26505208592 -0.000000036567 -1335.26505209198 -0.000000006063 -1335.26505209214 -0.000000000160 -1335.26505209221 -0.000000000064 -1335.26505209 8 1.328797254367e+03 -8.279131415135e+03 3.032197917244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 402653184 MDV= 402416235 LenX= 402416235 LenY= 402300194 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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-18.813856 -18.726152 -18.726144 -14.052961 -14.052914 -9.999397 -9.999391 -9.982430 -9.982429 -9.962674 -9.962671 -9.928186 -9.928184 -9.926495 -9.926491 -9.919651 -9.919647 -9.913873 -9.913867 -9.912911 -9.912909 -9.912030 -9.912027 -9.910777 -9.910774 -9.910536 -9.910534 -9.909524 -9.909522 -0.989050 -0.987484 -0.972260 -0.932582 -0.888719 -0.802471 -0.802048 -0.775253 -0.756787 -0.749487 -0.710832 -0.709306 -0.695934 -0.689735 -0.668604 -0.665048 -0.645365 -0.645241 -0.610116 -0.578692 -0.570634 -0.556476 -0.554430 -0.547509 -0.546641 -0.543999 -0.493599 -0.490850 -0.487889 -0.486431 -0.470717 -0.467498 -0.453816 -0.428532 -0.427714 -0.426856 -0.422695 -0.412855 -0.409681 -0.404795 -0.402922 -0.402173 -0.398835 -0.395685 -0.377154 -0.374196 -0.374120 -0.370810 -0.369717 -0.359127 -0.357667 -0.353852 -0.340225 -0.337083 -0.336130 -0.322370 -0.321766 -0.319054 -0.316984 -0.304464 -0.301530 -0.295261 -0.289653 -0.284041 -0.270775 -0.261632 -0.257650 -0.255579 -0.215225 -0.215174 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13226 0.85947 0.93441 0.90832 1.15174 0.98095 1.31465 0.39210 0.17821 0.49189 1.13226 0.85947 0.93441 0.90831 1.15179 0.98090 1.31464 0.39211 0.17815 0.49188 1.13250 0.85923 0.96816 0.86624 1.28650 1.02997 1.06264 0.46988 0.24427 0.40791 1.13250 0.85923 0.96816 0.86623 1.28649 1.02999 1.06265 0.46986 0.24427 0.40791 1.15916 0.83102 0.83150 0.74078 0.88004 1.04821 1.17145 0.07610 0.15149 0.44938 1.15916 0.83102 0.83150 0.74078 0.88005 1.04818 1.17146 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0.227897 0.263298 0.00000 -5.01712659e-05 -2.86201931e-04 -2.69507580e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.0007 -0.0069 0.0069 -128.3583 -145.3928 -182.7154 -21.8342 0.0023 0.0104 23.7972 6.7627 -30.5599 -21.8342 0.0023 0.0104 -0.2156 0.0689 49.9596 -0.0986 0.0083 11.7045 -0.1105 0.0286 13.2234 2.0680 -21841.6804 -2453.3181 -214.9311 26.5832 2.7871 -234.9302 0.0536 2.6253 -0.1478 -4016.5063 -4798.2586 -536.6027 -0.0741 0.6431 -28.1524 0 -1335.2650521 9.981E-9 4.8E-5 17.692634,5.0279005,-22.7205345,-16.2331899,0.0016832,0.0077482 C01 [X(C24H20N2O4)] -0.0000502 -0.0002862 -0.0026951 @ 0.000060016 -0.000007661 -0.000066623 -0.000029188 -0.000018866 -0.000081199 0.000028302 0.000006493 -0.000171360 -0.000026124 -0.000027199 0.000086446 -0.000080109 0.000044184 -0.000103059 0.000068791 -0.000011430 0.000004305 0.000002265 -0.000027958 -0.000007713 0.000005865 0.000028721 -0.000013691 0.000010795 0.000033541 -0.000017186 -0.000019728 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AuxInfo=1/0/N:29,30,25,26,27,28,19,20,21,22,13,14,17,18,7,8,9,10,11,12,15,16,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;;;s7s11;s8s12;s1s11;s2s12;s9s15;s10s16;s7;s8;s9;s10;s3s5s11;s4s6s12;s19;s20;s21s25;s22s26;s1;s2;s13;s14;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s5;s6;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000093883 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C24H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.2677999999997 0 1 AuxInfo=1/0/N:29,30,25,26,27,28,19,20,21,22,13,14,17,18,7,8,9,10,11,12,15,16,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;;;s7s11;s8s12;s1s11;s2s12;s9s15;s10s16;s7;s8;s9;s10;s3s5s11;s4s6s12;s19;s20;s21s25;s22s26;s1;s2;s13;s14;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s5;s6;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19029.inp" -scrdir="/scratch/" chk=000093883-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 000093883 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 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 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 1 1 1 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 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| 0.000421 0.000049 0.006628 0.001735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.196675e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2582.8711825207 340 800 340 105 105 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 50 50 50 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 0 0 0 0 0 0 0 380.2677999999997 AuxInfo=1/0/N:29,30,25,26,27,28,19,20,21,22,13,14,17,18,7,8,9,10,11,12,15,16,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;;;s7s11;s8s12;s1s11;s2s12;s9s15;s10s16;s7;s8;s9;s10;s3s5s11;s4s6s12;s19;s20;s21s25;s22s26;s1;s2;s13;s14;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s5;s6;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.435461 0.000000 4.230116 3.808394 0.000000 3.807769 4.230412 4.835085 0.000000 2.596624 3.863422 2.309503 2.704669 0.000000 3.862905 2.597098 2.704738 2.309471 1.385732 0.000000 4.255955 7.996294 4.243100 7.417879 4.927894 6.165772 0.000000 7.995575 4.255968 7.418068 4.242959 6.165732 4.927912 11.076154 0.000000 3.767800 8.689309 5.131701 7.371576 5.198351 6.551621 1.447770 11.323842 0.000000 8.688719 3.767754 7.371915 5.131616 6.551698 5.198458 11.324080 1.447765 11.746278 0.000000 2.424379 5.817361 2.445574 4.971536 2.452733 3.735337 2.479413 8.614016 2.875843 8.928981 0.000000 5.816781 2.424452 4.971646 2.445575 3.735333 2.452742 8.614050 2.479438 8.928851 2.875854 6.165796 0.000000 3.698938 6.574138 2.816741 6.320139 3.698894 4.844398 1.427498 9.772060 2.472704 9.953174 1.399750 7.296522 0.000000 6.573397 3.698991 6.320205 2.816598 4.844292 3.698841 9.771942 1.427504 9.952850 2.472695 7.296404 1.399762 8.507546 0.000000 1.407026 6.751076 3.786864 4.918660 2.970961 4.356449 2.850623 8.947505 2.460230 9.475208 1.449359 6.614590 2.443030 7.554085 0.000000 6.750699 1.407022 4.919029 3.786936 4.356653 2.971163 8.947872 2.850634 9.475402 2.460228 6.614844 1.449367 7.554506 2.443033 7.327566 0.000000 2.463157 8.113200 4.921979 6.216134 4.365692 5.751423 2.481482 10.313021 1.432225 10.868020 2.476567 8.003303 2.826069 8.909443 1.396859 8.722126 0.000000 8.112780 2.463090 6.216578 4.921993 5.751621 4.365890 10.313451 2.481487 10.868240 1.432223 8.003582 2.476583 8.909928 2.826070 8.722116 1.396862 10.117312 0.000000 5.689911 8.925736 5.117452 8.765245 6.192352 7.344717 1.433957 12.272530 2.486410 12.415283 3.793890 9.795156 2.503922 11.011283 4.284413 9.991210 3.788324 11.320966 0.000000 8.924914 5.689920 8.765382 5.117253 7.344608 6.192324 12.272397 1.433953 12.414884 2.486403 9.795027 3.793913 11.011297 2.503931 9.990719 4.284420 11.320376 3.788323 13.515101 0.000000 4.970609 10.119858 6.523406 8.691140 6.614305 7.975843 2.481120 12.711623 1.433547 13.165732 4.309036 10.336513 3.777157 11.327950 3.780875 10.906791 2.507917 12.300301 2.841235 13.771501 0.000000 10.119266 4.970541 8.691539 6.523311 7.975939 6.614430 12.711926 2.481117 13.165772 1.433554 10.336680 4.309053 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11.050050 7.592944 10.871940 7.249050 9.510304 8.340954 14.438198 3.454799 14.575202 3.950089 11.961326 5.915423 13.170687 4.667018 12.144378 6.197808 13.463405 5.382057 15.674590 2.166800 15.924993 3.442250 10.716975 7.128427 16.895850 1.095149 17.010569 2.191038 11.440089 8.268276 13.180982 4.862966 13.742338 5.995032 15.707844 2.506299 16.158341 4.348915 17.835825 0.000000 7.128839 11.923272 8.183787 10.815746 8.619323 9.946593 3.940765 14.767410 3.452791 15.143829 6.215992 12.354641 5.367966 13.402923 5.897165 12.819601 4.668932 14.200507 3.436434 15.867640 2.164546 16.552651 7.668356 10.957804 2.189774 17.177912 1.095691 17.497862 7.360637 12.581915 6.015581 13.205989 4.824271 14.654343 4.347934 15.726093 2.497676 16.940911 2.512621 18.027915 0.000000 11.922586 7.128777 10.816116 8.183647 9.946637 8.619417 14.767621 3.940768 15.143745 3.452801 12.354739 6.216017 13.403241 5.367976 12.819321 5.897171 14.200172 4.668931 15.868047 3.436435 16.552506 2.164547 10.957980 7.668338 17.178220 2.189777 17.497909 1.095692 12.580736 7.360442 13.206566 6.015586 14.653766 4.824249 15.726715 4.347932 16.940569 2.497674 18.028352 2.512629 18.561711 0.000000 1.818474 4.670843 3.256996 2.344280 1.032533 2.075760 5.080629 6.319905 5.057074 6.915716 2.664740 4.040083 4.047620 4.921365 2.633368 4.932227 3.993571 6.296489 6.445866 7.361552 6.411748 8.349082 2.127902 2.548936 7.519589 8.687950 7.501632 9.123921 3.001163 5.967266 4.534520 4.709172 4.488932 7.071798 6.778422 7.240251 6.730918 8.947992 8.535423 9.519269 8.509243 10.211435 0.000000 4.670368 1.819016 2.344357 3.256987 2.075764 1.032542 6.320024 5.080759 6.915723 5.057300 4.040104 2.664786 4.921523 4.047652 4.932068 2.633638 6.296362 3.993874 7.361758 6.445963 8.349085 6.412006 2.548968 2.127927 8.688121 7.519740 9.123999 7.501853 5.966657 3.001803 4.709458 4.534459 7.071589 4.489309 7.240535 6.778460 8.947931 6.731220 9.519487 8.535554 10.211505 8.509481 2.971463 0.000000 2.044724 7.458117 6.048597 3.767876 3.998741 4.905493 6.148105 7.913955 5.381563 8.894709 4.467434 6.176053 5.730991 6.514291 3.343290 7.400169 3.952697 8.639904 7.568900 8.551490 6.322368 10.272294 4.787207 4.773506 8.229859 9.948239 7.678269 10.734897 1.099312 8.836727 6.598613 5.820108 3.649954 9.566403 8.258339 8.052491 6.136105 11.063216 9.324233 10.545184 8.459948 11.822959 2.974355 5.887422 0.000000 2.125966 8.306673 6.185939 5.122657 4.572549 5.733279 5.229547 9.316678 4.241496 10.188591 4.148714 7.389870 5.150845 7.903700 2.801830 8.474063 2.879927 9.782579 6.572954 10.046399 4.985396 11.591368 4.929794 5.926719 7.045560 11.435755 6.352351 12.147502 1.106076 9.581324 6.143428 7.307089 2.358993 10.629833 7.384868 9.603259 4.703546 12.314475 8.129456 12.073604 7.057714 13.238672 3.699121 6.599209 1.807450 0.000000 2.126045 8.305772 6.182667 5.123086 4.570559 5.731791 5.226811 9.316971 4.239366 10.188238 4.145745 7.389759 5.147712 7.904153 2.799738 8.473367 2.878239 9.781786 6.570187 10.047126 4.983784 11.590911 4.926397 5.926514 7.043156 11.436248 6.350495 12.147445 1.106074 9.579364 6.140000 7.308108 2.359136 10.628783 7.381873 9.604530 4.702674 12.313655 8.126988 12.074351 7.056189 13.238533 3.698294 6.597054 1.807547 1.813327 0.000000 8.307879 2.125978 5.125150 6.186343 5.734865 4.573781 9.318856 5.229337 10.190462 4.241281 7.391978 4.148652 7.906045 5.150687 8.475731 2.801801 9.784201 2.879787 10.048724 6.572699 11.593165 4.985146 5.929113 4.929986 11.437944 7.045284 12.149455 6.352078 9.582160 1.106077 7.309756 6.143263 10.631228 2.358878 9.605793 7.384618 12.316089 4.703305 12.075876 8.129167 13.240566 7.057429 6.600308 3.701129 9.416817 10.118545 10.277710 0.000000 8.304869 2.126029 5.122545 6.182743 5.731468 4.570341 9.317148 5.226804 10.188345 4.239244 7.389391 4.145855 7.904117 5.147794 8.472952 2.799739 9.781615 2.878085 10.047545 6.570171 11.591169 4.983585 5.925801 4.926760 11.436780 7.043074 12.147893 6.350331 9.578366 1.106071 7.308118 6.140133 10.628562 2.358851 9.605010 7.381914 12.313858 4.702389 12.075020 8.126917 13.239056 7.055985 6.597065 3.697492 9.412544 10.275999 10.112680 1.813326 0.000000 7.458578 2.044720 3.769036 6.049004 4.906322 3.999364 7.915370 6.148065 8.895984 5.381442 6.177159 4.467507 6.515666 5.731026 7.401087 3.343280 8.640944 3.952570 8.553058 7.568846 10.273615 6.322188 4.774559 4.787597 9.949805 8.229753 10.736354 7.678107 8.837036 1.099312 5.821626 6.598688 9.567339 3.649761 8.054144 8.258328 11.064450 6.135869 10.546825 9.324130 11.824427 8.459753 5.888197 2.975004 8.843101 9.416289 9.413885 1.807447 1.807558 0.000000 C24H20N2O4 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 0 0 0 0 0 0 0 380.2677999999997 AuxInfo=1/0/N:29,30,25,26,27,28,19,20,21,22,13,14,17,18,7,8,9,10,11,12,15,16,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;;;s7s11;s8s12;s1s11;s2s12;s9s15;s10s16;s7;s8;s9;s10;s3s5s11;s4s6s12;s19;s20;s21s25;s22s26;s1;s2;s13;s14;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s5;s6;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4825378 0.0529576 0.0477503 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= 24310 NPrTT= 125940 LenC2= 17550 LenP2D= 53071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.91D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 305 305 306 307 307 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1334.77607587300 -1334.43324106650 0.342834806499 -1335.13876490743 -0.705523840931 -1335.22918926118 -0.090424353751 -1335.25276116196 -0.023571900771 -1335.26456692340 -0.011805761441 -1335.26518719323 -0.000620269830 -1335.26522397870 -0.000036785473 -1335.26523758694 -0.000013608244 -1335.26502918930 0.000208397645 -1335.26504809156 -0.000018902256 -1335.26503674766 0.000011343897 -1335.26504910472 -0.000012357063 -1335.26504971862 -0.000000613903 -1335.26504972166 -0.000000003034 -1335.26504972186 -0.000000000201 -1335.26504972192 -0.000000000062 -1335.26504972188 0.000000000043 -1335.26504972 18 1.328797274677e+03 -8.279131458614e+03 3.032197951695e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 402653184 MDV= 402415675 LenX= 402415675 LenY= 402299634 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652340 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= 580000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 1.80D+03 2.31D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 4.24D+02 4.42D+00. 150 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 1.67D+00 1.11D-01. 150 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 9.96D-04 3.53D-03. 120 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 2.25D-07 3.35D-05. 22 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 3.62D-11 4.76D-07. 2 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 1.10D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 744 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 358.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 644.184 -58.912 313.095 0.065 0.029 118.306 1087.646 -146.845 726.054 0.162 0.121 181.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9039.100S 2017-06-29T22:39:08.000+02:00 -18.81387 -18.81386 -18.72615 -18.72615 -14.05296 -14.05291 -9.99940 -9.99939 -9.98243 -9.98243 -9.96267 -9.96267 -9.92819 -9.92818 -9.92650 -9.92649 -9.91965 -9.91965 -9.91387 -9.91387 -9.91291 -9.91291 -9.91203 -9.91203 -9.91078 -9.91077 -9.91054 -9.91053 -9.90952 -9.90952 -0.98905 -0.98748 -0.97226 -0.93258 -0.88872 -0.80247 -0.80205 -0.77525 -0.75679 -0.74949 -0.71083 -0.70931 -0.69593 -0.68973 -0.66860 -0.66505 -0.64537 -0.64524 -0.61012 -0.57869 -0.57063 -0.55648 -0.55443 -0.54751 -0.54664 -0.54400 -0.49360 -0.49085 -0.48789 -0.48643 -0.47072 -0.46750 -0.45382 -0.42853 -0.42771 -0.42686 -0.42269 -0.41286 -0.40968 -0.40479 -0.40292 -0.40217 -0.39884 -0.39569 -0.37715 -0.37420 -0.37412 -0.37081 -0.36972 -0.35913 -0.35767 -0.35385 -0.34022 -0.33708 -0.33613 -0.32237 -0.32177 -0.31905 -0.31698 -0.30446 -0.30153 -0.29526 -0.28965 -0.28404 -0.27077 -0.26163 -0.25765 -0.25558 -0.21522 -0.21517 -0.21257 -0.20102 -0.19559 -0.19532 -0.17969 -0.08875 -0.07751 -0.05591 -0.05052 -0.01857 -0.01555 -0.00194 0.01053 0.02407 0.02923 0.06831 0.07210 0.07840 0.07883 0.09435 0.09818 0.10273 0.10926 0.10949 0.11516 0.12347 0.12874 0.12877 0.12948 0.13077 0.13096 0.13463 0.13511 0.14669 0.15946 0.16026 0.16045 0.16379 0.17088 0.17243 0.17530 0.18390 0.19868 0.20320 0.20700 0.20949 0.21311 0.22051 0.22066 0.22234 0.22484 0.23006 0.23858 0.24169 0.24559 0.24866 0.25472 0.25758 0.26058 0.26210 0.26700 0.27441 0.27714 0.27878 0.28541 0.28701 0.29121 0.29188 0.30621 0.30665 0.30673 0.31148 0.32059 0.32177 0.32470 0.33561 0.33694 0.33836 0.34954 0.35091 0.35469 0.35616 0.36259 0.36520 0.36863 0.36951 0.37514 0.37732 0.37839 0.38003 0.38026 0.38470 0.38545 0.39719 0.40543 0.40635 0.41347 0.41560 0.41606 0.42065 0.42113 0.42453 0.42467 0.42645 0.43737 0.43772 0.44252 0.44434 0.45349 0.45679 0.46079 0.47246 0.47291 0.49033 0.49278 0.51707 0.51920 0.52574 0.53001 0.54366 0.54419 0.54892 0.55850 0.56258 0.58044 0.58055 0.58763 0.59869 0.60094 0.61134 0.61893 0.62283 0.63773 0.63998 0.66188 0.66752 0.67144 0.69795 0.70018 0.71474 0.72923 0.73699 0.73858 0.75200 0.76214 0.76619 0.77609 0.79219 0.79783 0.79993 0.80838 0.82504 0.82586 0.84791 0.85050 0.85314 0.86614 0.89486 0.90240 0.91336 0.92176 0.94409 0.94796 0.96235 0.96366 0.97616 0.98829 0.99771 0.99821 1.01574 1.01721 1.03832 1.04207 1.04249 1.04679 1.04824 1.07615 1.07918 1.08549 1.10633 1.13412 1.13696 1.15064 1.15408 1.16053 1.17758 1.18069 1.18743 1.19970 1.21330 1.23045 1.23593 1.26208 1.28902 1.28970 1.29397 1.30239 1.35373 1.37200 1.37473 1.41518 1.43071 1.45721 1.46496 1.46845 1.55984 1.71828 1.73394 1.77766 1.79703 22.25291 22.25843 22.45759 22.45773 22.50240 22.50310 22.52801 22.53186 22.56772 22.56775 22.59522 22.60505 22.62799 22.62952 22.67524 22.67802 22.70706 22.70738 22.75706 22.75992 22.76426 22.76629 22.79677 22.79862 31.45804 31.55469 41.53668 41.54136 41.57673 41.57800 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 44 45 46 47 48 49 50 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 C C C C C H H H H H H H H H H H H H H H H H H H H -0.344005 -0.343925 -0.327299 -0.327299 -0.339111 -0.339121 0.403649 0.403649 0.445790 0.445778 0.113802 0.113807 -0.568814 -0.568811 0.280891 0.280824 -0.594116 -0.594125 -0.416889 -0.416887 -0.423828 -0.423833 0.157204 0.157252 -0.244940 -0.244943 -0.238974 -0.238976 -0.522474 -0.522483 0.286490 0.286495 0.248229 0.248233 0.248096 0.248094 0.238879 0.238876 0.230422 0.230421 0.228433 0.228432 0.419479 0.419424 0.263309 0.227889 0.227910 0.227900 0.227897 0.263298 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 30 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 C C C C C -0.344005 -0.343925 -0.327299 -0.327299 0.080368 0.080302 0.403649 0.403649 0.445790 0.445778 0.113802 0.113807 -0.282323 -0.282316 0.280891 0.280824 -0.345886 -0.345893 -0.168793 -0.168793 -0.184949 -0.184957 0.157204 0.157252 -0.014517 -0.014521 -0.010541 -0.010543 0.196633 0.196612 0.00000 4.87314922e-05 -2.92113214e-04 2.69603662e-03 6.44184485e+02 -5.89122372e+01 3.13095482e+02 6.45607570e-02 2.91588139e-02 1.18305923e+02 -0.0011 -0.0006 0.0014 2.8893 6.7822 11.5776 15.9536 29.9617 30.9557 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9536 29.9617 30.9556 41.2175 77.6246 80.3663 87.9175 98.2502 106.4699 107.9787 135.3004 138.0196 140.4068 185.8213 195.7869 214.9825 217.0056 225.0061 233.1793 264.5025 298.6648 300.0258 321.0507 331.2111 339.3914 342.9744 357.8167 360.3890 408.2905 423.8559 437.2072 458.5962 461.1581 481.1282 481.1726 545.2172 546.6368 565.1282 580.7520 602.3799 605.2582 623.5670 625.0124 639.6505 646.1906 694.1805 694.5608 740.4970 741.7163 754.2115 759.2035 759.3176 778.9918 780.0071 780.2156 793.3969 812.6618 815.7888 847.2505 847.4138 882.7464 892.4352 892.4574 901.1324 929.8164 950.0854 950.2514 975.5596 975.5884 975.7764 984.9611 992.1810 992.1907 1022.9353 1023.1033 1060.4612 1063.7407 1117.1140 1117.1395 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