Gaussian 09 GINC-KIMIK2022 CBGUSER 000063526 EM64L-G09RevD.01 2-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 312.2401999999998 0 1 AuxInfo=1/0/N:15,16,23,8,9,25,24,21,18,22,19,17,6,14,20,12,13,10,7,11,5,4,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:49O1NNN2NCC3CCC3C3C3C3C3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s2;s2;s3;s1s3;s11;s4s12;s10;s8;s9;s12;s10;s13;s5s17;s14;s19s20;s14;s18;s21s24;s6;s6;s8;s8;s9;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14701.inp" -scrdir="/scratch/" chk=000063526.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000063526 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 16 14 14 14 14 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 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 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 (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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 24 25 11 6 8 9 7 10 11 7 13 20 48 49 7 26 27 15 28 29 16 30 31 14 18 12 13 17 19 21 23 32 33 34 35 36 37 20 38 24 39 22 40 22 25 41 42 43 44 45 25 46 47 1.2288 1.4457 1.4683 1.4684 1.3969 1.4372 1.4111 1.2977 1.3984 1.4103 1.0113 1.0113 1.5151 1.0919 1.0958 1.5194 1.098 1.0947 1.5193 1.0971 1.0943 1.3901 1.3903 1.478 1.3949 1.4 1.3998 1.395 1.4943 1.0955 1.0943 1.0962 1.0955 1.0944 1.0959 1.394 1.0873 1.3948 1.0868 1.3956 1.0875 1.3928 1.3949 1.0868 1.0871 1.0956 1.0945 1.0946 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 6 6 8 7 7 10 7 20 20 48 2 2 2 7 7 26 3 3 4 2 2 2 15 15 28 2 2 2 16 16 30 3 3 14 1 1 3 11 11 13 4 4 12 10 10 21 8 8 8 32 32 33 9 9 9 35 35 36 12 12 20 10 10 24 13 13 22 5 5 17 14 14 25 19 19 20 14 14 14 43 43 44 18 18 25 21 21 24 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 8 9 9 10 11 11 13 48 49 49 7 26 27 26 27 27 4 6 6 15 28 29 28 29 29 16 30 31 30 31 31 14 18 18 3 12 12 13 17 17 12 19 19 21 23 23 32 33 34 33 34 34 35 36 37 36 37 37 20 38 38 24 39 39 22 40 40 17 22 22 25 41 41 20 42 42 43 44 45 44 45 45 25 46 46 24 47 47 111.0662 111.0686 109.7967 122.1089 120.846 117.0125 118.8784 120.0502 120.0328 119.9151 106.1698 111.8611 112.2717 113.5221 104.9022 107.9752 123.9604 120.2063 115.7834 111.1868 111.2855 112.1834 109.0832 106.0388 106.8182 111.1798 111.8331 111.071 109.8364 104.9487 107.6948 120.5214 118.8144 120.6641 126.1904 118.2758 115.4678 118.6658 120.6347 120.6881 122.0843 118.9552 118.9494 119.6683 121.4934 118.8383 111.8731 112.6798 109.3663 109.296 107.1265 106.1953 111.6876 112.4051 109.6194 108.897 107.3759 106.6088 119.7873 120.6988 119.5138 119.6756 120.8898 119.4346 120.6081 120.1847 119.2069 120.0253 119.9924 119.9822 119.9957 120.9832 119.0211 119.9849 119.2718 120.7432 111.7698 110.6986 110.5959 107.1237 107.1715 109.345 119.9919 120.0033 120.0048 120.0043 120.0113 119.9844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 11 11 7 7 11 11 7 7 10 10 13 13 7 7 48 48 49 49 2 2 26 26 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 18 18 3 3 14 14 1 1 3 3 11 11 17 17 11 11 13 13 4 4 12 12 10 10 23 23 10 10 10 21 21 21 12 12 38 38 10 10 39 39 13 13 40 40 5 5 17 17 14 14 41 41 18 18 46 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 7 7 13 13 20 20 20 20 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 18 18 18 18 12 12 12 12 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 23 23 20 20 20 20 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 7 26 27 7 26 27 15 28 29 15 28 29 16 30 31 16 30 31 4 6 4 6 14 18 14 18 1 12 1 12 3 6 12 19 17 22 17 22 3 4 3 4 3 4 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 21 23 21 23 24 39 24 39 13 17 13 17 4 19 4 19 20 38 20 38 22 40 22 40 25 41 25 41 43 44 45 43 44 45 5 22 5 22 25 46 25 46 20 42 20 42 19 42 19 42 24 47 24 47 21 47 21 47 -59.9977 64.3401 -174.0833 177.5002 -58.162 63.4146 179.9958 -58.1795 61.4375 -56.7688 65.056 -175.3271 -60.0031 63.1771 -176.4745 176.7628 -60.0569 60.2915 174.3802 -8.2991 -3.4807 173.8399 92.1166 -87.9418 -89.9447 89.9968 178.8665 1.889 0.9002 -176.0773 1.9254 -175.5031 1.0759 179.85 0.3005 -179.7985 179.809 -0.2901 137.4698 -44.998 14.1688 -168.2991 -103.4845 74.0476 -47.519 76.1015 -166.039 -170.6166 -46.9961 70.8634 74.674 -161.7055 -43.846 -49.2501 73.4989 -168.1293 -173.5676 -50.8187 67.5531 70.9172 -166.3339 -47.9621 179.9434 -0.0684 0.0029 179.9912 -179.9373 0.088 0.0041 -179.9706 -176.3615 2.4156 0.8689 179.6459 -2.4164 178.8094 178.8072 0.033 -178.8145 1.0467 -0.0623 179.7989 -178.8587 0.9357 -0.0457 179.7487 -0.008 179.9931 -179.9966 0.0046 -179.5488 -60.2201 61.1311 0.4396 119.7682 -118.8806 -179.9954 0.1036 0.1417 -179.7592 -0.0061 -179.981 179.9689 -0.006 0.0877 179.9694 -179.7086 0.1731 179.9826 0.1027 -0.1164 -179.9963 0.006 179.9985 -179.9951 -0.0026 0.0011 -179.9914 179.976 -0.0165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 294 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 17151 LenP2D= 53163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.64D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00127 0.00176 0.00480 0.00609 0.00816 0.00867 0.01151 0.01389 0.01462 0.01552 0.01556 0.01626 0.01744 0.01785 0.01933 0.01975 0.02037 0.02055 0.02119 0.02122 0.02129 0.02147 0.02154 0.02157 0.02159 0.02163 0.02167 0.02171 0.02213 0.02231 0.02315 0.02436 0.04198 0.04586 0.04707 0.05480 0.05516 0.05559 0.05650 0.05699 0.05770 0.05791 0.06710 0.07110 0.07330 0.09531 0.09596 0.10208 0.12996 0.13187 0.13542 0.15278 0.15849 0.15971 0.15993 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16014 0.16015 0.16044 0.16084 0.16172 0.16250 0.19743 0.19950 0.21984 0.22219 0.22437 0.22886 0.23729 0.24297 0.24378 0.24584 0.24860 0.24861 0.24986 0.25042 0.25151 0.25298 0.25975 0.26485 0.27959 0.30394 0.30844 0.31755 0.32025 0.33222 0.33983 0.34098 0.34113 0.34156 0.34169 0.34180 0.34195 0.34230 0.34279 0.34288 0.34386 0.34462 0.34506 0.34785 0.34922 0.35073 0.35133 0.35148 0.35197 0.35261 0.35273 0.35284 0.36852 0.38517 0.39305 0.39887 0.40522 0.41222 0.42220 0.42427 0.42869 0.43509 0.43931 0.45663 0.45739 0.45759 0.45806 0.45991 0.46228 0.46464 0.46549 0.46726 0.47546 0.49955 0.51950 0.66558 0.89552 RFO step: Lambda=-2.82342880D-08. 1 2 3 0.00168918 0.00000136 0.00000000 0.00000101 0.00000014 0.00000014 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 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 A87 A88 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 D119 D120 2.39549 2.80603 2.80872 2.80858 2.69335 2.76310 2.71936 2.49751 2.64845 2.63392 1.91946 1.91903 2.88388 2.10822 2.08650 2.91038 2.11975 2.09067 2.91305 2.12063 2.08592 2.68525 2.66419 2.78595 2.70508 2.67030 2.69079 2.67745 2.86347 2.08592 2.08790 2.08993 2.08527 2.08790 2.08991 2.67545 2.07096 2.66693 2.06876 2.64219 2.06783 2.71387 2.67092 2.07196 2.07331 2.08413 2.08996 2.08994 2.67042 2.06944 2.07052 1.96317 1.94776 1.98485 2.13238 2.13202 2.01804 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-0.00002 -0.00020 -0.00011 -0.00006 0.00003 0.00012 0.00008 -0.00002 -0.00006 0.00008 0.00004 -0.00001 -0.00005 0.00003 -0.00003 -0.00019 -0.00024 0.00312 0.00331 0.00324 0.00335 0.00353 0.00346 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00004 -0.00006 -0.00001 -0.00003 0.00003 0.00001 0.00004 0.00006 0.00002 0.00004 0.00004 -0.00002 0.00010 0.00004 -0.00006 0.00000 -0.00004 0.00002 2.39550 2.80582 2.80874 2.80854 2.69344 2.76311 2.71933 2.49743 2.64844 2.63392 1.91946 1.91902 2.88389 2.10821 2.08655 2.91041 2.11972 2.09066 2.91304 2.12061 2.08591 2.68520 2.66423 2.78595 2.70508 2.67029 2.69078 2.67748 2.86343 2.08591 2.08789 2.08992 2.08525 2.08789 2.08992 2.67544 2.07096 2.66690 2.06876 2.64219 2.06782 2.71385 2.67089 2.07195 2.07331 2.08413 2.08991 2.08998 2.67043 2.06943 2.07051 1.96310 1.94789 1.98498 2.13244 2.13201 2.01801 2.07626 2.10668 2.11148 2.06502 1.97673 1.95530 1.87642 1.91880 1.85595 1.87452 2.14099 2.07559 2.06581 1.97692 1.95202 1.86564 1.91897 1.88297 1.86155 1.97632 1.94757 1.87327 1.91562 1.88729 1.85850 2.08560 2.07641 2.12049 2.10748 2.17890 1.99681 2.08158 2.08696 2.11458 2.13760 2.08273 2.06283 2.05204 2.11374 2.11724 1.91641 1.96742 1.91947 1.89011 1.89669 1.87195 1.91702 1.96561 1.92182 1.88477 1.90000 1.87291 2.09806 2.06228 2.12284 2.09459 2.08157 2.10693 2.10803 2.05801 2.11714 2.11562 2.09616 2.07140 2.11929 2.07434 2.08951 2.11145 2.09120 2.08053 1.93852 1.95553 1.92778 1.88635 1.88532 1.86741 2.08549 2.09478 2.10289 2.09402 2.09210 2.09701 -1.14357 1.03903 3.09458 2.88430 -1.21629 0.83926 2.84803 -1.25483 0.77659 -1.19919 0.98113 3.01255 -1.24447 0.92733 2.95722 2.79496 -1.31641 0.71348 -3.11549 -0.01716 -0.01655 3.08177 1.58508 -1.59553 -1.51646 1.58611 -3.09519 0.04574 0.00636 -3.13590 -0.02192 -3.12047 0.02780 -3.12076 -0.00308 3.13988 3.14017 -0.00005 2.10911 -1.07387 -0.09304 3.00716 -2.11707 0.98313 -0.92453 1.18439 -3.01082 -3.12259 -1.01367 1.07431 1.13687 -3.03739 -0.94941 -0.93204 1.16931 -3.02425 -3.12111 -1.01976 1.06986 1.14137 -3.04046 -0.95084 3.13381 0.01169 0.03226 -3.08986 -3.13016 -0.00371 -0.02840 3.09804 3.10209 -0.02778 -0.03881 3.11451 0.00414 -3.13056 3.13382 -0.00088 3.13353 -0.00749 0.00389 -3.13713 -3.13702 0.00756 -0.00210 -3.14071 -0.01459 3.13768 3.10749 -0.02342 -3.07170 -0.96013 1.11996 0.09009 2.20166 -2.00143 3.13909 -0.00385 -0.00310 3.13715 0.00593 3.14029 -3.12029 0.01406 0.00210 -3.13928 3.14060 -0.00078 3.14116 -0.00065 0.00090 -3.14090 -0.00684 -3.13706 3.12398 -0.00623 0.01136 3.14154 -3.12296 0.00722 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.009467 0.001689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.089378e-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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 24 25 11 6 8 9 7 10 11 7 13 20 48 49 7 26 27 15 28 29 16 30 31 14 18 12 13 17 19 21 23 32 33 34 35 36 37 20 38 24 39 22 40 22 25 41 42 43 44 45 25 46 47 1.2676 1.4849 1.4863 1.4862 1.4253 1.4622 1.439 1.3216 1.4015 1.3938 1.0157 1.0155 1.5261 1.1156 1.1041 1.5401 1.1217 1.1063 1.5415 1.1222 1.1038 1.421 1.4098 1.4743 1.4315 1.4131 1.4239 1.4168 1.5153 1.1038 1.1049 1.1059 1.1035 1.1049 1.1059 1.4158 1.0959 1.4113 1.0947 1.3982 1.0942 1.4361 1.4134 1.0964 1.0971 1.1029 1.106 1.1059 1.4131 1.0951 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 6 6 8 7 7 10 7 20 20 48 2 2 2 7 7 26 3 3 4 2 2 2 15 15 28 2 2 2 16 16 30 3 3 14 1 1 3 11 11 13 4 4 12 10 10 21 8 8 8 32 32 33 9 9 9 35 35 36 12 12 20 10 10 24 13 13 22 5 5 17 14 14 25 19 19 20 14 14 14 43 43 44 18 18 25 21 21 24 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 8 9 9 10 11 11 13 48 49 49 7 26 27 26 27 27 4 6 6 15 28 29 28 29 29 16 30 31 30 31 31 14 18 18 3 12 12 13 17 17 12 19 19 21 23 23 32 33 34 33 34 34 35 36 37 36 37 37 20 38 38 24 39 39 22 40 40 17 22 22 25 41 41 20 42 42 43 44 45 44 45 45 25 46 46 24 47 47 112.4812 111.5987 113.7238 122.1761 122.1559 115.6254 118.9585 120.7037 120.978 118.3182 113.2592 112.0264 107.5039 109.9431 106.33 107.4169 122.6717 118.9327 118.3508 113.2724 111.8437 106.8921 109.9466 107.8847 106.6588 113.2383 111.5873 107.3247 109.7563 108.133 106.4871 119.4922 118.9749 121.4939 120.7489 124.8434 114.4076 119.2664 119.572 121.158 122.4757 119.3324 118.1908 117.5753 121.1041 121.3112 109.8052 112.7286 109.9749 108.294 108.6726 107.252 109.833 112.6261 110.1085 107.9949 108.8624 107.3073 120.2093 118.1597 121.631 120.0108 119.2677 120.7157 120.781 117.9148 121.304 121.2173 120.1001 118.6825 121.4249 118.8511 119.7212 120.9779 119.8172 119.2049 111.0657 112.0389 110.4633 108.076 108.0224 106.9949 119.4913 120.0201 120.4873 119.9782 119.8687 120.1498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 11 11 7 7 11 11 7 7 10 10 13 13 7 7 48 48 49 49 2 2 26 26 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 18 18 3 3 14 14 1 1 3 3 11 11 17 17 11 11 13 13 4 4 12 12 10 10 23 23 10 10 10 21 21 21 12 12 38 38 10 10 39 39 13 13 40 40 5 5 17 17 14 14 41 41 18 18 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 7 7 13 13 20 20 20 20 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 18 18 18 18 12 12 12 12 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 23 23 20 20 20 20 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 7 26 27 7 26 27 15 28 29 15 28 29 16 30 31 16 30 31 4 6 4 6 14 18 14 18 1 12 1 12 3 6 12 19 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178.0566 -1.3281 -176.1744 -55.2011 63.9835 4.9702 125.9435 -114.8718 179.8581 -0.2207 -0.1779 179.7433 0.3398 179.926 -178.7771 0.8092 0.1212 -179.8657 179.9416 -0.0453 179.9725 -0.0405 0.0505 -179.9626 -0.3945 -179.7392 178.985 -0.3598 0.654 179.9968 -178.9303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2401999999998 AuxInfo=1/0/N:15,16,23,8,9,25,24,21,18,22,19,17,6,14,20,12,13,10,7,11,5,4,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:49O1NNN2NCC3CCC3C3C3C3C3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s2;s2;s3;s1s3;s11;s4s12;s10;s8;s9;s12;s10;s13;s5s17;s14;s19s20;s14;s18;s21s24;s6;s6;s8;s8;s9;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.844491 0.000000 2.355607 3.566885 0.000000 4.076659 2.675742 2.379167 0.000000 5.064150 8.209857 6.133518 5.612495 0.000000 4.877509 1.445693 2.525134 2.385303 7.835480 0.000000 3.597114 2.367570 1.396893 1.297658 6.363096 1.515065 0.000000 5.696888 1.468336 3.666404 3.086080 8.097956 2.402515 2.781878 0.000000 7.150318 1.468415 4.817742 4.076174 9.648441 2.402615 3.703695 2.402654 0.000000 2.804378 4.082308 1.437221 3.684534 7.353224 2.930221 2.480154 4.105366 5.055277 0.000000 1.228843 4.733596 1.411065 2.849343 4.929466 3.826987 2.442072 4.693574 6.084253 2.428764 0.000000 2.327105 4.902720 2.443217 2.444041 3.707740 4.277860 2.766473 4.898711 6.340181 3.757135 1.478030 0.000000 3.572358 4.030808 2.754430 1.398399 4.214687 3.690369 2.322113 4.182952 5.455657 4.189442 2.471472 1.394867 0.000000 3.450538 4.866180 2.455038 4.557597 8.102643 3.519808 3.356454 5.182221 5.620414 1.390085 3.280622 4.613086 5.083427 0.000000 7.031997 2.465214 5.120509 4.145314 8.831217 3.753208 4.163001 1.519422 2.845144 5.608003 6.024084 6.010975 5.135243 6.695583 0.000000 7.737429 2.465081 5.400332 4.526330 10.077611 2.890069 4.240275 3.761288 1.519308 5.675631 6.647672 6.844858 5.904082 5.942479 4.229354 0.000000 2.776644 6.251514 3.738024 3.720242 2.428929 5.675574 4.165627 6.165722 7.699945 4.925511 2.500658 1.399976 2.428753 5.701980 7.165014 8.189574 0.000000 3.446408 4.386352 2.434045 4.449499 8.003824 3.571036 3.301766 3.984485 5.252551 1.390277 3.258309 4.537366 4.963591 2.415880 5.365873 6.157220 5.629500 0.000000 4.731736 4.858851 4.153879 2.410417 3.704019 4.791192 3.588815 5.011391 6.211225 5.588201 3.754284 2.407302 1.399755 6.461854 5.649185 6.576150 2.786975 6.317408 0.000000 4.168519 6.806672 4.859393 4.202297 1.410266 6.438371 4.978895 6.747994 8.243065 6.155692 3.775645 2.417098 2.804421 6.955005 7.534331 8.676695 1.394046 6.849246 2.414687 0.000000 4.474235 5.774708 3.728540 5.858348 9.352496 4.518175 4.605742 5.995828 6.301827 2.407876 4.519085 5.920334 6.432270 1.394955 7.459848 6.646698 6.953905 2.789651 7.821399 8.251365 0.000000 4.971397 6.212972 5.025680 3.694349 2.427481 6.068940 4.749484 6.251952 7.589655 6.432696 4.263381 2.785585 2.428246 7.280118 6.859705 7.961619 2.413295 7.142970 1.395615 1.392836 8.631383 0.000000 3.759230 5.243026 2.900820 4.549645 7.851489 3.800722 3.567049 5.874058 5.996433 2.517014 3.500273 4.576335 4.986882 1.494261 7.370880 5.976864 5.583300 3.793934 6.254876 6.736467 2.487874 7.025993 0.000000 4.470937 5.376599 3.714711 5.774602 9.266860 4.558249 4.566022 4.997021 5.976123 2.408010 4.502818 5.861414 6.337897 2.789830 6.293675 6.839468 6.894462 1.394815 7.702389 8.162279 2.416076 8.515899 4.283891 0.000000 4.905036 5.996742 4.217501 6.372332 9.878170 4.960634 5.099377 5.916655 6.463389 2.780387 5.017737 6.448801 6.966841 2.416050 7.282750 7.064791 7.474351 2.415834 8.364126 8.786851 1.394919 9.179292 3.774760 1.394864 0.000000 4.950103 2.111398 2.675426 3.314464 8.519582 1.091949 2.192784 2.714156 2.665467 2.500158 4.083905 4.849119 4.507681 2.966413 4.112675 3.255824 6.237517 2.946468 5.714825 7.151133 3.714097 6.929846 3.561207 3.698285 4.029046 0.000000 5.318092 2.119321 3.069719 2.717033 8.065511 1.095771 2.085671 3.372829 2.714560 3.500023 4.269230 4.627078 3.981972 3.728464 4.578090 2.577317 5.983106 4.381988 4.979632 6.680906 4.750634 6.256582 3.598743 5.279187 5.436222 1.769625 0.000000 5.707695 2.128878 3.738580 3.825506 8.703277 2.665889 3.183925 1.097992 2.711650 3.785293 4.858619 5.355417 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5.838162 6.938044 7.195181 6.322643 6.555156 2.634998 2.157278 8.538591 5.806182 7.067235 9.096663 7.129748 8.413702 7.119636 6.466390 7.093222 3.740911 3.634440 2.832023 3.626015 1.783485 0.000000 7.051382 2.737081 5.203953 4.253669 8.645052 4.025130 4.290816 2.177695 3.437253 5.822613 6.035052 5.946173 5.114128 7.010911 1.103824 4.336754 7.040877 5.611483 5.615211 7.407913 7.837353 6.746344 7.665680 6.636021 7.680841 4.693580 4.678223 3.107294 2.519451 4.297944 3.012994 0.000000 7.903677 2.894545 5.910512 5.403114 10.221832 4.318223 5.079475 2.215302 2.922800 6.135047 6.989102 7.201524 6.467486 7.180893 1.104871 4.103516 8.410655 5.723753 7.156108 8.944230 7.735981 8.355002 7.999454 6.430818 7.407588 4.670652 4.960800 2.556327 3.098770 3.491685 2.106182 1.790196 0.000000 7.035201 3.469084 5.420098 5.246777 9.332506 4.616718 4.909459 2.181453 4.130839 5.668953 6.258599 6.497449 6.017907 6.921847 1.105942 5.415170 7.561672 5.031254 6.750073 8.150789 7.492940 7.764362 7.887099 5.820266 7.021248 4.913246 5.508444 2.537855 2.451876 4.621868 3.631541 1.795331 1.780065 0.000000 8.071215 2.740570 5.784826 4.285384 9.672632 3.455331 4.415331 4.010969 2.179036 6.395838 6.894258 6.765128 5.578960 6.935400 4.255728 1.103476 8.036188 6.878190 5.986640 8.319062 7.831540 7.374770 6.967122 7.790260 8.223143 4.262887 3.022012 4.677681 4.679915 3.106941 2.525615 3.985262 4.113995 5.360367 0.000000 7.607710 2.887566 5.313483 4.334428 9.869536 2.901142 4.107160 4.325518 2.215287 5.676598 6.539017 6.672056 5.686561 5.877432 5.091272 1.104867 8.011189 6.339786 6.356053 8.494166 6.674705 7.733316 5.770094 7.091970 7.237481 3.413365 2.106742 4.703168 4.940943 2.555051 3.099272 5.100768 5.010593 6.151286 1.786530 0.000000 8.990671 3.471439 6.640949 5.646252 11.222319 4.106051 5.427940 4.630795 2.184401 6.896970 7.922606 8.058970 7.019808 7.219944 4.955423 1.105934 9.405819 7.276782 7.606165 9.844409 7.846008 9.003704 7.337944 7.908320 8.169598 4.520040 3.637416 4.914306 5.515887 2.537321 2.458084 5.031852 4.499307 6.018678 1.797173 1.780688 0.000000 2.566298 7.190111 4.094949 4.639467 2.725248 6.364912 4.860569 7.133000 8.613753 5.049570 2.676563 2.158563 3.454683 5.695347 8.018587 9.101814 1.095905 5.701895 3.931005 2.198383 6.839404 3.462739 5.570280 6.847228 7.352669 6.677465 6.813765 7.648097 6.111575 8.989454 9.251942 7.782237 9.064484 8.100422 8.922564 8.787312 10.202222 0.000000 3.548537 4.079569 2.673080 4.445547 7.787010 3.752659 3.421320 3.221162 5.227333 2.166836 3.352404 4.445142 4.864566 3.451682 4.350140 6.488050 5.481694 1.094742 6.170481 6.664936 3.908523 6.943347 4.722285 2.183681 3.438274 3.381916 4.808180 2.959479 2.490824 5.161864 5.615689 4.920452 5.167774 4.211503 6.799753 6.548021 7.354341 5.556433 0.000000 5.822836 5.140706 4.802496 2.635114 4.626758 4.939018 3.951846 5.744913 6.229593 6.241527 4.667917 3.433857 2.164198 7.038885 6.128184 6.059071 3.929695 7.036740 1.094246 3.466197 8.420206 2.177654 6.697944 8.421827 9.033744 5.946447 4.900743 6.759755 5.247424 7.092194 6.715380 5.355735 6.907180 6.719486 5.369674 5.938747 7.074212 5.024838 6.725923 0.000000 5.095874 6.522950 4.655329 6.682416 10.013470 5.328432 5.483170 6.696226 6.999879 3.421577 5.346472 6.689394 7.219075 2.169984 8.207202 7.696572 7.660993 3.910538 8.590082 8.961963 1.096431 9.358652 2.753866 3.439147 2.176335 4.375953 5.604765 6.182269 6.482062 6.342470 7.869143 8.801506 8.648292 8.515409 8.440117 7.118909 8.328984 7.521577 5.004830 9.142402 0.000000 6.200541 7.392331 6.123260 4.601294 2.681974 7.048505 5.765877 7.747032 8.613446 7.563319 5.387690 3.913467 3.445785 8.336627 8.103431 8.546846 3.444777 8.334166 2.164302 2.191754 9.721762 1.097149 7.917199 9.720670 10.346085 7.922493 7.116297 8.707425 7.016418 9.418606 9.086072 7.335039 9.007795 8.464624 7.880830 8.373874 9.577112 4.372436 7.974655 2.512334 10.420387 0.000000 4.545994 6.183872 4.011430 5.520418 8.645418 4.736462 4.615727 6.766631 6.766874 3.469629 4.524721 5.540296 5.936741 2.171121 8.294127 7.060436 6.464248 4.640466 7.151649 7.594796 2.655977 7.881481 1.102874 4.882585 4.067252 4.165410 4.658267 6.625957 6.474416 6.374685 7.796344 8.614673 8.818387 8.802676 7.632088 6.259649 7.809486 6.481960 5.597968 7.668618 2.390960 8.869865 0.000000 4.085739 4.722246 2.846708 3.838956 7.641096 3.238394 3.048786 5.492398 5.410500 2.864669 3.577780 4.332765 4.409483 2.185609 6.960518 5.595253 5.450582 4.220965 5.594834 6.446811 3.329227 6.488768 1.105958 4.910886 4.549228 2.993092 3.053491 5.590856 5.214909 5.250176 6.460256 7.136826 7.512932 7.579703 6.029898 4.811029 6.456267 5.745602 4.960796 6.000527 3.575957 7.450802 1.787844 0.000000 2.992127 5.923449 2.952843 4.502728 6.892873 4.485442 3.795634 6.384193 6.848188 2.897668 3.000301 3.938657 4.566895 2.165863 7.842733 7.199791 4.728329 4.208292 5.756831 5.888271 3.248741 6.316700 1.105949 4.852645 4.465435 4.202368 4.574448 6.456280 5.836812 6.711797 7.827165 8.013399 8.552057 8.273582 7.547433 6.495701 8.118161 4.708355 4.958148 6.436198 3.471617 7.328339 1.787231 1.777998 0.000000 5.158700 5.723271 4.649322 6.689050 10.002308 5.360122 5.479899 4.891425 6.424121 3.435566 5.368006 6.690154 7.217008 3.953281 5.969036 7.777245 7.658965 2.176554 8.582943 8.953310 3.443130 9.348234 5.467857 1.095100 2.183212 4.535643 6.294372 4.083329 4.594580 5.930790 6.769668 6.816250 6.470607 5.733536 8.364542 7.796709 8.427896 7.524265 2.518378 9.133605 4.347500 10.406686 5.958531 5.989388 5.921915 0.000000 5.771465 6.754593 5.369770 7.556663 10.949095 5.981321 6.255438 6.414277 7.209693 3.907759 6.121341 7.564898 8.139513 3.455416 7.737185 8.298503 8.542965 3.435173 9.563390 9.904756 2.177297 10.345870 4.732502 2.180079 1.095671 4.931822 6.603403 5.603317 6.247134 6.467652 7.805259 8.549752 8.118565 7.767319 9.070925 8.029121 8.857426 8.336173 4.349586 10.124402 2.502645 11.434536 4.745279 5.458136 5.355147 2.519047 0.000000 5.080910 9.062606 6.400607 6.255949 1.015734 8.388811 6.866384 9.064354 10.478029 7.501079 5.062561 4.071080 4.866801 8.141926 9.702132 10.782936 2.667652 8.142203 4.562263 2.102419 9.325944 3.377513 7.838722 9.326023 9.868121 8.887204 8.713135 9.741624 8.060609 11.016862 11.045907 9.240900 10.759476 9.772299 10.397227 10.498763 11.884727 2.515692 7.875373 5.523771 9.962660 3.695223 8.700362 7.878589 6.918678 9.952145 10.849269 0.000000 6.199018 9.109503 7.002839 6.229210 1.015504 8.586332 7.124419 9.246945 10.458919 8.287299 5.850402 4.553957 4.851694 8.989607 9.714708 10.580575 3.369927 8.988468 4.053869 2.104996 10.281827 2.662814 8.591894 10.280448 10.872286 9.268554 8.790568 10.073654 8.334507 11.139627 10.972152 9.078853 10.723991 9.880626 10.036781 10.343298 11.655235 3.737103 8.651995 4.779650 10.939861 2.458129 9.488928 8.413037 7.762155 10.926092 11.908261 1.744010 0.000000 0.2634218 0.1676220 0.1217577 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= 287 287 287 287 287 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 17057 LenP2D= 52612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.13D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 288 288 288 288 288 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1068.78881084802 -1068.64853474787 0.140276100155 -1069.09170466754 -0.443169919674 -1069.21492083144 -0.123216163900 -1069.31408320370 -0.099162372257 -1069.32028069494 -0.006197491247 -1069.32324027800 -0.002959583058 -1069.32347484307 -0.000234565065 -1069.32350996550 -0.000035122438 -1069.32325596179 0.000254003710 -1069.32327138620 -0.000015424409 -1069.32326790036 0.000003485841 -1069.32327197621 -0.000004075843 -1069.32327212119 -0.000000144981 -1069.32327212602 -0.000000004832 -1069.32327212628 -0.000000000266 -1069.32327212638 -0.000000000101 -1069.32327212642 -0.000000000038 -1069.32327213 18 1.065573971595e+03 -6.912445657436e+03 2.565993445235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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. 2.04252173e-03 -1.34467130e-01 -6.16792379e-02 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 8 7 7 7 7 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 1 1 1 1 0.017683085 0.057536365 0.010990134 0.008380069 -0.018380952 0.006489494 -0.000877898 0.008162493 -0.000033618 -0.019735322 -0.007763585 -0.006508946 0.012195980 -0.006535653 -0.002003315 -0.016225067 0.009172371 -0.000587733 0.012378260 0.000207551 -0.006580574 -0.007170359 -0.010103652 0.005472774 -0.007722792 -0.010546741 -0.014443190 -0.002605125 -0.005541110 0.005775973 -0.030780770 -0.035331618 -0.003254564 0.007644962 0.009989791 0.000703184 0.009581839 -0.018659765 -0.004507464 0.000450587 0.007573264 -0.022121183 0.000853780 -0.004689085 0.012415702 0.008194315 -0.001583657 -0.008907358 0.005242801 0.010399656 0.001420928 -0.000049059 -0.003509723 0.012800180 -0.015710443 -0.011475237 -0.000949337 -0.030620493 0.025799957 0.006668442 0.008522793 0.004478056 0.002856919 0.006045260 -0.025735371 -0.005382547 -0.002419793 0.000564001 -0.006330630 0.004705799 -0.000203122 0.011290647 0.010539245 0.006007682 0.001882221 0.010794631 0.011898917 0.003716917 0.003220033 -0.005297379 -0.005737376 0.012172254 0.008774954 0.005800949 -0.005415716 0.005225521 -0.006068877 0.013753830 0.006149487 0.005942243 -0.003550586 -0.001399183 0.007929638 -0.003043974 -0.001981513 -0.004659183 0.004637204 -0.004433988 -0.000472635 -0.002173038 0.000700280 0.006806680 -0.005932405 -0.000473062 -0.000074201 0.000929472 0.005020700 -0.005289989 0.005169306 -0.004519079 -0.001773737 0.004185801 0.005291619 0.000991474 -0.004745567 -0.002982043 0.002760734 0.004191880 -0.004018053 -0.000989948 0.000315161 0.001983880 -0.006093011 -0.005762589 -0.002697300 -0.000271165 0.003494551 0.002742773 -0.002024221 -0.004717311 -0.006081570 -0.004193752 -0.007715171 -0.000216170 -0.001547992 0.002200990 -0.000038900 0.005921369 0.005678167 0.003428220 0.001220891 -0.002219322 0.003128243 0.000761611 -0.003969255 -0.000038271 0.000187441 0.057536365 0.010143716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.35209725841 -1069.35210999328 -0.000012734868 -1069.35210995941 0.000000033865 -1069.35211003030 -0.000000070891 -1069.35211003537 -0.000000005067 -1069.35211003633 -0.000000000962 -1069.35211003643 -0.000000000095 -1069.35211003637 0.000000000052 -1069.35211004 8 1.063960134580e+03 -6.843315437016e+03 2.532460779658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.728766 -14.054856 -14.014032 -13.986432 -13.981305 -9.998355 -9.976367 -9.957554 -9.947971 -9.933770 -9.923168 -9.922672 -9.916254 -9.912182 -9.911675 -9.911006 -9.910854 -9.910588 -9.909666 -9.908323 -9.905235 -9.900891 -9.893030 -9.876362 -9.876304 -0.948747 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4.062495 4.058039 4.119765 5.240253 57.409224 57.407833 57.406720 57.411845 57.405196 57.408172 57.409151 57.404513 57.404364 57.405711 57.395840 57.382052 57.383945 57.395811 57.394282 57.397196 57.396204 57.397458 57.384306 57.384018 80.071272 80.071526 80.071221 80.068225 105.841943 1.063960134580D+03 PT15102.100S Fri Jun 2 07:53:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N N N N 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 H H H H -0.218931 -0.009772 -0.311385 0.069921 -0.711555 -0.478068 -0.008405 -0.313919 -0.328151 0.332997 0.069763 0.153550 0.039249 0.361104 -0.757893 -0.742925 -0.559039 -0.341807 -0.360483 0.571480 -0.432684 -0.438309 -0.843884 -0.248586 -0.233693 0.232722 0.241922 0.177881 0.240376 0.173657 0.237037 0.243015 0.221147 0.216082 0.242366 0.220524 0.218647 0.267017 0.256283 0.261924 0.244406 0.230212 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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 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22.4444344,-14.6577098,-7.7867246,-0.9613681,-0.0709511,-3.0506335 C01 [X(C20H24N4O1)] -0.3364904 -0.096477 -0.1260944 @ -0.000012920 -0.000013529 -0.000013725 -0.000065561 -0.000046797 -0.000032247 0.000000478 0.000039501 0.000010292 0.000013277 0.000037396 0.000020687 -0.000009149 0.000001652 0.000000801 0.000011678 0.000067468 -0.000027300 -0.000016606 -0.000063709 -0.000016151 0.000035957 0.000024572 0.000067158 0.000059581 -0.000004062 -0.000007081 -0.000004782 0.000002415 -0.000024503 0.000033717 -0.000007099 0.000011468 -0.000004622 -0.000001996 -0.000009466 0.000014303 -0.000000670 0.000001821 -0.000017661 -0.000015479 0.000022235 -0.000009006 0.000000224 -0.000015350 -0.000004446 0.000002260 0.000019572 -0.000015080 -0.000007411 -0.000005693 0.000009980 0.000000489 0.000009068 -0.000002284 -0.000000895 -0.000001809 0.000029286 -0.000003832 -0.000005856 0.000000738 0.000012318 0.000007079 -0.000004089 0.000000979 -0.000003308 0.000010695 -0.000004186 0.000002139 -0.000012695 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AuxInfo=1/0/N:15,16,23,8,9,25,24,21,18,22,19,17,6,14,20,12,13,10,7,11,5,4,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:49O1NNN2NCC3CCC3C3C3C3C3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s2;s2;s3;s1s3;s11;s4s12;s10;s8;s9;s12;s10;s13;s5s17;s14;s19s20;s14;s18;s21s24;s6;s6;s8;s8;s9;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000063526 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H24N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2401999999998 0 1 AuxInfo=1/0/N:15,16,23,8,9,25,24,21,18,22,19,17,6,14,20,12,13,10,7,11,5,4,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:49O1NNN2NCC3CCC3C3C3C3C3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s2;s2;s3;s1s3;s11;s4s12;s10;s8;s9;s12;s10;s13;s5s17;s14;s19s20;s14;s18;s21s24;s6;s6;s8;s8;s9;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12696.inp" -scrdir="/scratch/" chk=000063526-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000063526 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 16 14 14 14 14 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 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 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 (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| 0.000331 0.000067 0.068516 0.024722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.431733e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2177.5424342404 298 696 298 90 90 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 49 49 49 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 0 312.2401999999998 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1.439024 2.906575 4.943249 3.885640 2.507054 4.864515 6.222636 2.455341 0.000000 2.432245 5.130640 2.448992 2.483493 3.733777 4.336275 2.810673 5.273433 6.531360 3.776996 1.474264 0.000000 3.693000 4.351360 2.769843 1.401500 4.259730 3.745083 2.346173 4.745830 5.685710 4.231929 2.507179 1.431469 0.000000 3.328227 4.857210 2.490549 4.579505 8.087759 3.575916 3.398979 5.050728 5.668688 1.420975 3.285417 4.594999 5.075407 0.000000 6.947892 2.527822 5.065366 4.602433 9.189927 3.832792 4.311604 1.540106 3.115338 5.409720 6.037268 6.214567 5.552219 6.573963 0.000000 7.952180 2.528457 5.609296 4.540772 10.129653 3.103106 4.353168 3.838539 1.541522 5.982382 6.855983 6.955848 5.917003 6.388186 4.329205 0.000000 2.902187 6.499281 3.754955 3.770584 2.447990 5.748532 4.222919 6.560294 7.912802 4.947990 2.495278 1.413061 2.477699 5.680416 7.382252 8.300317 0.000000 3.379571 4.236428 2.474419 4.583961 8.087612 3.591759 3.389568 3.679894 5.256706 1.409828 3.302822 4.597938 5.076017 2.469797 5.011298 6.435920 5.683681 0.000000 4.877955 5.281507 4.193709 2.438626 3.732557 4.884824 3.640089 5.733059 6.521887 5.655821 3.799570 2.449981 1.423905 6.466492 6.271750 6.538981 2.835623 6.465734 0.000000 4.316445 7.150227 4.900728 4.267326 1.393809 6.544393 5.056408 7.300878 8.526971 6.208066 3.797133 2.452433 2.866075 6.949788 7.931771 8.748555 1.415786 6.950005 2.466656 0.000000 4.339464 5.700829 3.770304 5.907663 9.350860 4.572700 4.662276 5.738218 6.311452 2.427057 4.533243 5.919826 6.451291 1.416848 7.236466 7.144941 6.944413 2.814153 7.855449 8.262394 0.000000 5.122916 6.601795 5.056156 3.722549 2.452115 6.156829 4.799118 6.918890 7.887840 6.485858 4.290549 2.816326 2.453596 7.268610 7.413838 7.936842 2.453286 7.267395 1.398188 1.436118 8.645159 0.000000 3.622721 5.356128 2.923734 4.496675 7.741916 3.899132 3.584043 5.887136 6.115421 2.557319 3.463062 4.488127 4.887667 1.515281 7.397221 6.489308 5.486662 3.858617 6.149004 6.635054 2.556361 6.903087 0.000000 4.386530 5.199555 3.772393 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4.025130 4.290815 2.177694 3.437252 5.822613 6.035051 5.946173 5.114128 7.010910 1.103823 4.336753 7.040876 5.611483 5.615211 7.407912 7.837353 6.746343 7.665679 6.636021 7.680840 4.693580 4.678223 3.107293 2.519450 4.297944 3.012994 0.000000 7.903678 2.894546 5.910512 5.403114 10.221832 4.318224 5.079476 2.215302 2.922800 6.135047 6.989102 7.201524 6.467486 7.180893 1.104872 4.103516 8.410655 5.723754 7.156108 8.944230 7.735981 8.355002 7.999454 6.430819 7.407588 4.670653 4.960801 2.556327 3.098770 3.491685 2.106182 1.790196 0.000000 7.035201 3.469084 5.420098 5.246777 9.332505 4.616718 4.909459 2.181454 4.130839 5.668953 6.258598 6.497449 6.017907 6.921847 1.105942 5.415170 7.561671 5.031254 6.750073 8.150788 7.492940 7.764361 7.887099 5.820267 7.021248 4.913246 5.508445 2.537855 2.451876 4.621868 3.631541 1.795331 1.780066 0.000000 8.071215 2.740570 5.784825 4.285383 9.672631 3.455331 4.415330 4.010969 2.179036 6.395838 6.894258 6.765127 5.578960 6.935400 4.255728 1.103476 8.036187 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6.839404 3.462739 5.570280 6.847228 7.352669 6.677465 6.813766 7.648098 6.111576 8.989455 9.251942 7.782237 9.064484 8.100422 8.922564 8.787311 10.202223 0.000000 3.548537 4.079569 2.673080 4.445547 7.787010 3.752658 3.421319 3.221162 5.227333 2.166836 3.352404 4.445142 4.864566 3.451681 4.350140 6.488050 5.481694 1.094741 6.170482 6.664936 3.908523 6.943347 4.722284 2.183680 3.438273 3.381916 4.808181 2.959479 2.490825 5.161864 5.615689 4.920452 5.167775 4.211504 6.799753 6.548021 7.354341 5.556434 0.000000 5.822836 5.140706 4.802496 2.635114 4.626757 4.939017 3.951846 5.744912 6.229594 6.241527 4.667917 3.433857 2.164198 7.038885 6.128184 6.059071 3.929694 7.036740 1.094246 3.466197 8.420206 2.177653 6.697944 8.421827 9.033744 5.946447 4.900742 6.759755 5.247424 7.092193 6.715380 5.355735 6.907181 6.719486 5.369674 5.938747 7.074213 5.024838 6.725923 0.000000 5.095874 6.522949 4.655328 6.682415 10.013470 5.328431 5.483169 6.696226 6.999879 3.421577 5.346472 6.689394 7.219075 2.169984 8.207202 7.696572 7.660993 3.910538 8.590082 8.961963 1.096431 9.358651 2.753865 3.439147 2.176336 4.375952 5.604764 6.182270 6.482062 6.342470 7.869143 8.801505 8.648292 8.515410 8.440117 7.118908 8.328984 7.521577 5.004829 9.142402 0.000000 6.200542 7.392331 6.123261 4.601294 2.681974 7.048505 5.765878 7.747032 8.613446 7.563319 5.387691 3.913467 3.445785 8.336627 8.103431 8.546846 3.444778 8.334167 2.164302 2.191754 9.721762 1.097150 7.917199 9.720671 10.346085 7.922493 7.116297 8.707425 7.016418 9.418606 9.086073 7.335039 9.007796 8.464624 7.880830 8.373874 9.577113 4.372437 7.974656 2.512333 10.420387 0.000000 4.545994 6.183871 4.011430 5.520417 8.645418 4.736462 4.615727 6.766631 6.766874 3.469629 4.524721 5.540296 5.936741 2.171122 8.294127 7.060436 6.464248 4.640466 7.151649 7.594796 2.655977 7.881481 1.102875 4.882585 4.067252 4.165409 4.658267 6.625957 6.474416 6.374684 7.796344 8.614672 8.818387 8.802676 7.632087 6.259648 7.809486 6.481961 5.597968 7.668618 2.390959 8.869866 0.000000 4.085740 4.722246 2.846708 3.838956 7.641095 3.238393 3.048786 5.492398 5.410501 2.864670 3.577780 4.332765 4.409483 2.185609 6.960519 5.595254 5.450582 4.220966 5.594834 6.446811 3.329227 6.488768 1.105958 4.910886 4.549228 2.993091 3.053491 5.590857 5.214909 5.250176 6.460257 7.136826 7.512932 7.579704 6.029898 4.811029 6.456267 5.745602 4.960796 6.000527 3.575957 7.450802 1.787844 0.000000 2.992127 5.923449 2.952843 4.502728 6.892872 4.485442 3.795634 6.384193 6.848189 2.897668 3.000301 3.938656 4.566895 2.165863 7.842733 7.199791 4.728329 4.208292 5.756831 5.888270 3.248742 6.316699 1.105949 4.852645 4.465435 4.202368 4.574448 6.456280 5.836813 6.711798 7.827165 8.013399 8.552058 8.273582 7.547433 6.495701 8.118162 4.708355 4.958148 6.436197 3.471617 7.328339 1.787232 1.777998 0.000000 5.158699 5.723271 4.649322 6.689051 10.002308 5.360122 5.479899 4.891426 6.424122 3.435566 5.368005 6.690154 7.217007 3.953281 5.969037 7.777246 7.658965 2.176553 8.582943 8.953310 3.443131 9.348233 5.467857 1.095100 2.183213 4.535643 6.294373 4.083329 4.594580 5.930791 6.769669 6.816250 6.470607 5.733536 8.364542 7.796709 8.427896 7.524265 2.518378 9.133605 4.347501 10.406686 5.958532 5.989389 5.921915 0.000000 5.771465 6.754592 5.369770 7.556663 10.949095 5.981321 6.255437 6.414277 7.209694 3.907760 6.121341 7.564898 8.139513 3.455416 7.737184 8.298503 8.542965 3.435173 9.563391 9.904756 2.177297 10.345870 4.732503 2.180079 1.095672 4.931822 6.603403 5.603317 6.247134 6.467652 7.805259 8.549752 8.118565 7.767319 9.070925 8.029120 8.857426 8.336173 4.349585 10.124402 2.502646 11.434537 4.745279 5.458136 5.355147 2.519048 0.000000 5.080910 9.062606 6.400607 6.255950 1.015735 8.388810 6.866385 9.064354 10.478030 7.501079 5.062561 4.071080 4.866801 8.141926 9.702132 10.782937 2.667653 8.142203 4.562264 2.102420 9.325944 3.377514 7.838722 9.326023 9.868121 8.887204 8.713135 9.741624 8.060609 11.016862 11.045908 9.240900 10.759477 9.772299 10.397226 10.498763 11.884728 2.515692 7.875373 5.523771 9.962660 3.695223 8.700363 7.878590 6.918678 9.952145 10.849270 0.000000 6.199018 9.109503 7.002839 6.229210 1.015504 8.586331 7.124419 9.246944 10.458919 8.287299 5.850402 4.553957 4.851694 8.989607 9.714707 10.580575 3.369927 8.988468 4.053870 2.104996 10.281827 2.662814 8.591893 10.280447 10.872285 9.268554 8.790568 10.073653 8.334507 11.139627 10.972153 9.078853 10.723991 9.880626 10.036781 10.343298 11.655235 3.737102 8.651995 4.779650 10.939860 2.458130 9.488928 8.413037 7.762154 10.926092 11.908261 1.744010 0.000000 C20H24N4O 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 0 312.2401999999998 AuxInfo=1/0/N:15,16,23,8,9,25,24,21,18,22,19,17,6,14,20,12,13,10,7,11,5,4,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:49O1NNN2NCC3CCC3C3C3C3C3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s2;s2;s3;s1s3;s11;s4s12;s10;s8;s9;s12;s10;s13;s5s17;s14;s19s20;s14;s18;s21s24;s6;s6;s8;s8;s9;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2634218 0.1676221 0.1217577 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= 19701 NPrTT= 100278 LenC2= 17057 LenP2D= 52612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.13D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 288 288 288 288 288 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1068.84725033786 -1068.97902561547 -0.131775277603 -1069.04068196956 -0.061656354090 -1068.52402179877 0.516660170790 -1069.32262496680 -0.798603168037 -1069.33978477812 -0.017159811314 -1069.35116275683 -0.011377978710 -1069.35206756903 -0.000904812203 -1069.35211724960 -0.000049680566 -1069.35212836140 -0.000011111805 -1069.35197786408 0.000150497321 -1069.35199066145 -0.000012797373 -1069.35198553914 0.000005122314 -1069.35199146525 -0.000005926113 -1069.35199171803 -0.000000252775 -1069.35199172691 -0.000000008878 -1069.35199172697 -0.000000000066 -1069.35199172703 -0.000000000060 -1069.35199172710 -0.000000000063 -1069.35199173 19 1.063960751590e+03 -6.843316614603e+03 2.532461437045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523304 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= 750000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 8.06D+02 2.01D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 3.07D+02 3.18D+00. 147 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 6.98D-01 7.60D-02. 147 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 4.37D-04 2.53D-03. 92 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 6.19D-08 2.35D-05. 10 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 6.55D-12 2.63D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.98D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 693 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.783 27.753 253.807 0.304 -10.607 187.996 623.094 58.140 508.866 6.497 -45.570 345.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9201.200S Fri Jun 2 08:32:11 2017 -18.72877 -14.05485 -14.01403 -13.98643 -13.98128 -9.99835 -9.97636 -9.95755 -9.94795 -9.93377 -9.92316 -9.92266 -9.91625 -9.91217 -9.91167 -9.91100 -9.91085 -9.91059 -9.90967 -9.90832 -9.90523 -9.90087 -9.89304 -9.87636 -9.87630 -0.94875 -0.89464 -0.84736 -0.83382 -0.82886 -0.77674 -0.76093 -0.70510 -0.69819 -0.68827 -0.68020 -0.67396 -0.65511 -0.62564 -0.61927 -0.59602 -0.56862 -0.55564 -0.55164 -0.54595 -0.53803 -0.50350 -0.49825 -0.49384 -0.47464 -0.46930 -0.43580 -0.43323 -0.42987 -0.41861 -0.41639 -0.40376 -0.39439 -0.38721 -0.38356 -0.37911 -0.37834 -0.37234 -0.36981 -0.36932 -0.35821 -0.34907 -0.34536 -0.34103 -0.33769 -0.33402 -0.32129 -0.31759 -0.31526 -0.31415 -0.31198 -0.31012 -0.30672 -0.30200 -0.29296 -0.28215 -0.27294 -0.23373 -0.22841 -0.22314 -0.22051 -0.20326 -0.20225 -0.17017 -0.15262 -0.06802 -0.05454 -0.04555 -0.03843 -0.00314 0.03439 0.05389 0.07534 0.08242 0.08700 0.09088 0.09381 0.10124 0.10370 0.10942 0.11433 0.12097 0.12576 0.13049 0.13494 0.13614 0.14096 0.14278 0.14798 0.15163 0.15480 0.15786 0.15957 0.16119 0.16671 0.16881 0.17210 0.17908 0.18596 0.18821 0.19042 0.19246 0.19627 0.19931 0.20994 0.21398 0.22040 0.22436 0.23035 0.23579 0.23899 0.24674 0.25618 0.25795 0.26620 0.26882 0.27188 0.27689 0.28069 0.28247 0.28405 0.29602 0.29885 0.30639 0.30934 0.31216 0.31430 0.32184 0.32921 0.33398 0.34104 0.34303 0.34978 0.35293 0.35638 0.36379 0.36699 0.37113 0.37479 0.37573 0.38039 0.38828 0.39266 0.39595 0.40119 0.40743 0.41199 0.41259 0.41758 0.42258 0.42458 0.42644 0.43342 0.44003 0.44499 0.44962 0.45753 0.46330 0.47173 0.47654 0.48515 0.48739 0.50644 0.51392 0.51736 0.52068 0.52501 0.54100 0.54395 0.56212 0.56576 0.57222 0.59016 0.59806 0.60157 0.62065 0.62271 0.62942 0.63538 0.65752 0.66889 0.68168 0.69121 0.69787 0.71176 0.71997 0.73480 0.74853 0.77208 0.77691 0.79866 0.80966 0.82147 0.82467 0.85605 0.86194 0.88393 0.90048 0.90351 0.90834 0.91628 0.92213 0.92747 0.94097 0.94719 0.96197 0.96887 0.98276 0.98994 0.99488 1.01201 1.02563 1.04108 1.04140 1.05222 1.05742 1.07575 1.07647 1.08870 1.10434 1.11050 1.12612 1.13035 1.13718 1.15129 1.16083 1.16824 1.17121 1.18462 1.19569 1.21966 1.23536 1.25079 1.25916 1.27891 1.31187 1.31536 1.34745 1.36320 1.38296 1.41003 1.43985 1.45592 1.48928 1.54547 1.58471 1.59451 1.76320 22.29535 22.37141 22.48813 22.52151 22.53858 22.55207 22.57121 22.58153 22.58311 22.63223 22.64136 22.64491 22.65968 22.66707 22.67552 22.68707 22.68758 22.72608 22.78807 22.79076 31.48798 31.55419 31.56633 31.59231 41.59585 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 O N N N N 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 H H H H -0.247202 -0.086977 -0.362717 0.039463 -0.700990 -0.449242 0.051424 -0.292489 -0.300675 0.317778 0.079832 0.216272 0.015584 0.360984 -0.702976 -0.687054 -0.553211 -0.310546 -0.343258 0.531747 -0.408174 -0.409732 -0.835563 -0.254331 -0.232396 0.228279 0.221551 0.177626 0.215273 0.174283 0.206779 0.237546 0.206141 0.208855 0.237482 0.209939 0.207586 0.265915 0.243255 0.258591 0.233714 0.221446 0.225180 0.237054 0.267213 0.231639 0.227230 0.313953 0.307917 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 O N N N N C C C C C C C C C C C C C C C C C C C C -0.247202 -0.086977 -0.362717 0.039463 -0.079121 0.000588 0.051424 0.100410 0.080387 0.317778 0.079832 0.216272 0.015584 0.360984 -0.050434 -0.032047 -0.287296 -0.067290 -0.084667 0.531747 -0.174460 -0.188286 -0.106115 -0.022692 -0.005165 0.00000 3.21600072e-01 1.55139353e-01 -1.05054120e-01 3.48782831e+02 2.77530279e+01 2.53806608e+02 3.04240641e-01 -1.06073803e+01 1.87996007e+02 -18.1278 -10.9356 -6.9033 -0.0001 0.0004 0.0007 6.5345 17.5923 23.3857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.4166 17.4868 23.3308 31.8225 34.4898 45.7522 62.8657 80.8090 99.7060 132.2234 138.6313 157.9767 167.5663 172.0379 192.5806 203.9484 224.8631 228.9026 235.8533 285.2990 307.9364 310.4909 331.9084 339.3737 368.6876 372.8616 380.1609 404.0731 421.9087 423.9521 450.7806 463.2262 465.7373 482.6975 516.5522 535.1648 542.2579 563.7224 585.1572 612.2268 634.2498 676.2712 702.4448 709.7798 718.4664 744.2031 755.0001 779.3352 790.0496 795.4213 799.8549 803.3665 836.2332 851.8873 870.9237 904.1805 912.0507 925.4252 947.8311 966.6759 966.9090 987.7982 988.4848 991.0527 1003.2723 1030.9357 1044.1057 1045.7873 1059.7555 1072.0843 1074.3742 1087.9634 1113.1221 1116.7028 1129.9719 1160.9104 1173.2443 1180.7150 1195.7119 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