Gaussian 09 GINC-KIMIK2029 CBGUSER 000285694 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.2214999999998 0 1 AuxInfo=1/0/N:23,24,10,11,21,22,17,18,14,15,16,13,9,20,19,12,8,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,24.1/rA:50O1NN2NN2NNCC3CCC3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s5s6;;s9;s9;s13;s13s14;s13s15;s3s5s7;s1s4s16;s4;s4;s21;s22;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s17;s18;s21;s21;s22;s22;s6;s6;s23;s23;s23;s24;s24;s24;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22966.inp" -scrdir="/scratch/" chk=000285694.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285694 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 14 14 14 14 14 14 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 1 1 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 0 2 2 2 2 2 2 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 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 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 16 16 16 17 18 21 21 21 22 22 22 23 23 23 24 24 24 20 8 9 12 8 19 20 21 22 12 19 12 41 42 19 49 50 10 11 14 15 25 26 27 28 29 30 16 17 18 17 31 18 32 20 33 34 35 36 23 37 38 24 39 40 43 44 45 46 47 48 1.2245 1.5527 1.4473 1.4046 1.4659 1.3221 1.3937 1.4837 1.4915 1.342 1.4268 1.4091 1.0174 1.0112 1.4048 1.0114 1.0113 1.5357 1.536 1.4049 1.4054 1.1002 1.0959 1.0934 1.1001 1.093 1.0962 1.5012 1.403 1.405 1.3955 1.0906 1.3936 1.0904 1.5232 1.117 1.1095 1.0891 1.0959 1.5278 1.1153 1.1142 1.5272 1.1193 1.1111 1.0967 1.0989 1.0955 1.0948 1.0986 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 8 8 9 8 20 20 21 12 12 12 41 19 19 49 2 2 2 3 3 10 2 2 14 8 8 8 25 25 26 8 8 8 28 28 29 2 2 5 16 16 17 9 9 17 9 9 18 13 13 13 20 20 33 13 13 14 13 13 15 3 3 5 1 1 4 4 4 4 23 23 37 4 4 4 24 24 39 21 21 21 43 43 44 22 22 22 46 46 47 2 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 12 12 19 21 22 22 19 41 42 42 49 50 50 3 10 11 10 11 11 14 15 15 25 26 27 26 27 27 28 29 30 29 30 30 5 6 6 17 18 18 17 31 31 18 32 32 20 33 34 33 34 34 14 35 35 15 36 36 5 7 7 4 16 16 23 37 38 37 38 38 24 39 40 39 40 40 43 44 45 44 45 45 46 47 48 47 48 48 118.6294 119.7963 120.4522 121.6582 123.8977 118.8748 116.9584 116.4285 115.3118 118.0706 113.8017 116.3915 116.5237 114.8872 112.1002 107.2188 108.3245 108.7042 108.659 111.8704 120.3278 119.1515 120.5199 109.5649 111.7678 112.3879 106.5793 107.8132 108.4872 109.5787 112.5233 111.6974 107.9979 106.3376 108.4535 123.6147 118.9792 117.403 120.3758 119.8903 119.7229 119.5613 120.0238 120.4142 119.4303 120.2516 120.318 111.3726 109.0964 111.816 107.3463 111.6675 105.2265 120.2971 120.3028 119.3999 120.4623 119.4122 120.1249 125.9047 119.9779 114.0892 120.2289 121.111 118.6457 111.9777 109.3255 108.6585 110.1396 110.2084 106.3605 111.2502 108.5194 109.2144 109.7782 110.834 107.128 111.8779 111.7144 111.206 106.7387 107.4844 107.5639 112.4215 111.1749 110.7758 107.3166 107.7083 107.2085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 8 8 12 12 8 8 9 9 19 19 19 8 8 21 21 22 22 20 20 20 22 22 22 20 20 20 21 21 21 19 19 12 12 41 41 42 42 49 49 50 50 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 2 2 15 15 2 2 14 14 17 17 17 18 18 18 16 16 18 18 16 16 17 17 9 9 31 31 9 9 32 32 13 13 33 33 34 34 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 8 8 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 12 12 19 19 12 12 12 12 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 3 10 11 3 10 11 14 15 14 15 5 6 5 6 2 10 11 5 7 1 16 1 16 23 37 38 23 37 38 24 39 40 24 39 40 2 6 3 7 2 5 2 5 3 5 3 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 17 31 17 31 18 32 18 32 20 33 34 20 33 34 14 35 14 35 15 36 15 36 13 35 13 35 13 36 13 36 1 4 1 4 1 4 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 -170.5524 70.2256 -50.6691 -2.6025 -121.8245 117.2809 95.3631 -84.9364 -72.5054 107.1951 6.1764 -173.1579 173.9037 -5.4305 1.8222 120.1678 -117.8657 -4.3738 173.5744 174.4499 -6.9164 0.5988 179.2325 -86.6229 35.7205 151.409 87.3366 -150.32 -34.6315 -103.5945 17.28 133.7455 82.1301 -156.9955 -40.53 -8.0624 171.2815 7.3254 -170.7277 -169.3924 11.2321 -30.0895 150.535 20.5245 -161.296 161.1233 -20.6972 171.9882 54.0841 -68.1758 50.6045 -67.2997 170.4405 -69.3868 172.7091 50.4493 -175.7112 64.1224 -58.1406 -53.6956 -173.862 63.8749 66.3221 -53.8443 -176.1074 -179.5192 0.779 0.7844 -178.9174 179.4551 -0.4138 -0.845 179.2861 -131.3006 110.3859 -5.5877 49.9096 -68.4039 175.6225 -179.2064 0.6433 -0.4145 179.4352 179.1505 -1.1187 0.3527 -179.9165 -0.1501 179.9988 179.5505 -0.3006 0.2729 -179.4559 -179.8583 0.4129 -85.4776 95.9012 33.8823 -144.7388 148.7273 -29.8939 -59.9357 59.6666 179.8604 178.1863 -62.2114 57.9824 61.1408 -179.2569 -59.0631 -60.9271 59.4136 178.5112 178.9404 -60.7189 58.3786 60.7953 -178.864 -59.7665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 300 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= 19306 NPrTT= 97602 LenC2= 16080 LenP2D= 49731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.49D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00269 0.00293 0.00307 0.00376 0.00397 0.00459 0.00578 0.00757 0.00825 0.00864 0.00936 0.01129 0.01495 0.01534 0.01576 0.01648 0.01737 0.01753 0.01918 0.02034 0.02044 0.02061 0.02076 0.02109 0.02115 0.02116 0.02255 0.02318 0.03590 0.03914 0.04184 0.04518 0.05257 0.05358 0.05365 0.05434 0.05463 0.05516 0.05528 0.05664 0.05687 0.05764 0.05776 0.05901 0.06404 0.06526 0.07594 0.09351 0.09687 0.10200 0.12856 0.12929 0.13392 0.14486 0.15259 0.15698 0.15949 0.15969 0.15985 0.15994 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16009 0.16013 0.16027 0.16040 0.16065 0.16083 0.16125 0.16135 0.17515 0.21902 0.22013 0.22302 0.22899 0.23403 0.23959 0.24065 0.24464 0.24681 0.24854 0.25008 0.25023 0.25408 0.25762 0.26000 0.27108 0.27778 0.28810 0.29466 0.29785 0.29838 0.30272 0.31745 0.31995 0.32140 0.32431 0.32565 0.32841 0.33238 0.33379 0.33682 0.33689 0.33822 0.33926 0.34047 0.34113 0.34140 0.34149 0.34178 0.34235 0.34265 0.34397 0.34499 0.34733 0.34748 0.34884 0.34982 0.35846 0.38525 0.40381 0.41357 0.41540 0.42114 0.44339 0.44591 0.44734 0.44871 0.45079 0.45317 0.45692 0.45774 0.45864 0.46463 0.48988 0.53720 0.55175 0.59055 0.86691 RFO step: Lambda=-2.91992463D-07. 1 2 3 0.00287700 0.00000319 0.00000000 0.00000306 0.00000256 0.00000256 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 A89 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 2.41059 2.92674 2.72467 2.62568 2.77748 2.51009 2.62404 2.79759 2.80880 2.53175 2.66818 2.60892 1.92106 1.92041 2.61653 1.91898 1.91843 2.93825 2.91162 2.67866 2.68507 2.08603 2.08752 2.08918 2.08308 2.08708 2.08452 2.88468 2.67920 2.68272 2.66738 2.06927 2.66573 2.07022 2.91516 2.08792 2.08886 2.07349 2.07223 2.92144 2.08210 2.09445 2.91652 2.08422 2.08883 2.08787 2.08481 2.08930 2.08961 2.08457 2.08917 2.11810 2.03722 2.11582 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-0.00024 -0.00034 -0.00005 0.00014 -0.00019 -0.00010 -0.00043 -0.00039 -0.00074 -0.00015 -0.00050 -0.00213 -0.00262 -0.00267 -0.00175 -0.00223 -0.00228 0.00027 0.00066 -0.00011 0.00028 -0.00052 -0.00043 -0.00014 -0.00005 0.00023 -0.00016 0.00057 0.00017 0.00027 0.00018 0.00063 0.00054 0.00092 0.00092 0.00103 0.00103 0.00127 0.00127 0.00081 0.00106 0.00092 0.00053 0.00078 0.00064 0.00072 0.00097 0.00083 -0.00101 -0.00073 -0.00080 -0.00125 -0.00096 -0.00104 -0.00118 -0.00089 -0.00097 2.41075 2.92652 2.72465 2.62560 2.77747 2.50996 2.62417 2.79745 2.80878 2.53176 2.66821 2.60902 1.92111 1.92042 2.61664 1.91902 1.91846 2.93859 2.91190 2.67860 2.68516 2.08596 2.08752 2.08914 2.08305 2.08703 2.08453 2.88481 2.67907 2.68280 2.66735 2.06929 2.66569 2.07018 2.91508 2.08792 2.08879 2.07349 2.07220 2.92160 2.08214 2.09443 2.91665 2.08420 2.08890 2.08781 2.08477 2.08936 2.08962 2.08451 2.08917 2.11806 2.03753 2.11595 2.04085 2.19267 2.05114 2.03931 2.00614 2.03666 2.13195 2.11414 2.08060 2.07349 2.12710 1.92964 1.89057 1.90807 1.91527 1.88733 1.93322 2.09506 2.11249 2.07563 1.90113 1.92330 1.94628 1.88795 1.89486 1.90916 1.87787 1.95950 1.92550 1.90323 1.88436 1.91151 2.16118 2.06438 2.05726 2.11503 2.10072 2.06724 2.10009 2.07369 2.10939 2.10244 2.08122 2.09952 1.98635 1.91523 1.92215 1.81806 1.94752 1.86809 2.11235 2.08734 2.08349 2.10844 2.08060 2.09414 2.22341 2.08802 1.97141 2.11724 2.08949 2.07642 1.98106 1.91009 1.88330 1.91043 1.91320 1.86187 1.95925 1.88014 1.88644 1.91192 1.93158 1.89262 1.94360 1.93393 1.92066 1.89081 1.88205 1.89115 1.94711 1.92050 1.92474 1.89659 1.88454 1.88895 -2.71707 1.46694 -0.64125 0.58597 -1.51321 2.66179 1.68448 -1.46045 -1.62580 1.51246 -0.27078 2.90030 3.03205 -0.08006 -0.52719 1.55714 -2.61554 0.16496 -3.00670 3.11228 -0.01979 -0.04218 3.10893 -1.80314 0.33662 2.35618 1.35125 -2.79217 -0.77261 -1.52353 0.58278 2.62448 1.60633 -2.57054 -0.52884 -0.12662 2.98560 0.19910 -2.91412 3.05665 -0.05724 -0.11655 3.05275 0.03619 -3.13134 -3.03870 0.07695 3.08026 1.01174 -1.11199 0.97214 -1.09637 3.06308 -1.11042 3.10424 0.98051 -3.09586 1.09314 -1.04423 -0.99397 -3.08816 1.05765 1.10533 -0.98886 -3.12623 -3.12840 0.00920 0.01646 -3.12912 3.13115 -0.01317 -0.01374 3.12512 -2.35451 1.89949 -0.15264 0.80834 -1.22084 3.01021 -3.13055 0.00767 -0.00982 3.12840 3.13346 -0.01038 0.01255 -3.13128 -0.00471 3.14025 3.14095 0.00273 -0.00081 -3.14015 -3.13965 0.00420 -1.82111 1.31112 0.26411 -2.88684 2.27363 -0.87733 -1.01659 1.08933 -3.10263 3.12702 -1.05024 1.04098 1.09050 -3.08676 -0.99554 -1.01995 1.08652 -3.11409 -3.10782 -1.00135 1.08123 1.08942 -3.08730 -1.00472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000022 0.009846 0.002877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.420941e-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 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 16 16 16 17 18 21 21 21 22 22 22 23 23 23 24 24 24 20 8 9 12 8 19 20 21 22 12 19 12 41 42 19 49 50 10 11 14 15 25 26 27 28 29 30 16 17 18 17 31 18 32 20 33 34 35 36 23 37 38 24 39 40 43 44 45 46 47 48 1.2756 1.5488 1.4418 1.3895 1.4698 1.3283 1.3886 1.4804 1.4864 1.3397 1.4119 1.3806 1.0166 1.0162 1.3846 1.0155 1.0152 1.5549 1.5408 1.4175 1.4209 1.1039 1.1047 1.1055 1.1023 1.1044 1.1031 1.5265 1.4178 1.4196 1.4115 1.095 1.4106 1.0955 1.5426 1.1049 1.1054 1.0972 1.0966 1.546 1.1018 1.1083 1.5434 1.1029 1.1054 1.1049 1.1032 1.1056 1.1058 1.1031 1.1055 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 A89 8 8 9 8 20 20 21 12 12 12 41 19 19 49 2 2 2 3 3 10 2 2 14 8 8 8 25 25 26 8 8 8 28 28 29 2 2 5 16 16 17 9 9 17 9 9 18 13 13 13 20 20 33 13 13 14 13 13 15 3 3 5 1 1 4 4 4 4 23 23 37 4 4 4 24 24 39 21 21 21 43 43 44 22 22 22 46 46 47 2 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 12 12 19 21 22 22 19 41 42 42 49 50 50 3 10 11 10 11 11 14 15 15 25 26 27 26 27 27 28 29 30 29 30 30 5 6 6 17 18 18 17 31 31 18 32 32 20 33 34 33 34 34 14 35 35 15 36 36 5 7 7 4 16 16 23 37 38 37 38 38 24 39 40 39 40 40 43 44 45 44 45 45 46 47 48 47 48 48 121.358 116.724 121.2276 116.9168 125.6281 117.5217 116.8461 114.9548 116.7111 122.1417 121.1243 119.2112 118.8055 121.8796 110.5571 108.2866 109.3367 109.7504 108.1384 110.7755 120.0512 121.0178 118.9306 108.948 110.1883 111.509 108.1633 108.571 109.3838 107.6059 112.2858 110.3314 109.0284 107.9476 109.5214 123.818 118.2808 117.8801 121.1909 120.3527 118.4459 120.3229 118.811 120.8657 120.4586 119.2474 120.2939 113.8007 109.7463 110.1355 104.143 111.6102 107.0237 121.0266 119.5969 119.3762 120.8061 119.2072 119.9865 127.3897 119.6317 112.9572 121.3061 119.7124 118.9793 113.4989 109.4237 107.9089 109.4736 109.6255 106.6765 112.2459 107.7197 108.0904 109.5434 110.6861 108.4355 111.3561 110.809 110.0624 108.3242 107.8323 108.3514 111.5586 110.0326 110.2997 108.6572 107.9764 108.2243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 12 12 12 8 8 12 12 8 8 9 9 19 19 19 8 8 21 21 22 22 20 20 20 22 22 22 20 20 20 21 21 21 19 19 12 12 41 41 42 42 49 49 50 50 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 2 2 15 15 2 2 14 14 17 17 17 18 18 18 16 16 18 18 16 16 17 17 9 9 31 31 9 9 32 32 13 13 33 33 34 34 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 8 8 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 12 12 19 19 12 12 12 12 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 3 10 11 3 10 11 14 15 14 15 5 6 5 6 2 10 11 5 7 1 16 1 16 23 37 38 23 37 38 24 39 40 24 39 40 2 6 3 7 2 5 2 5 3 5 3 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 17 31 17 31 18 32 18 32 20 33 34 20 33 34 14 35 14 35 15 36 15 36 13 35 13 35 13 36 13 36 1 4 1 4 1 4 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 -155.757 83.976 -36.8124 33.6543 -86.6127 152.5988 96.3749 -83.8301 -93.4594 86.3356 -15.5906 166.1184 173.8075 -4.4834 -30.2616 89.1253 -149.9303 9.4781 -172.3285 178.339 -1.1158 -2.4192 178.1261 -103.365 19.2351 134.9398 77.3886 -160.0113 -44.3066 -87.2761 33.3954 150.372 92.0332 -147.2953 -30.3187 -7.2111 171.0863 11.3918 -166.9027 175.0889 -3.3048 -6.634 174.9723 2.195 -179.3638 -174.1728 4.2684 176.5327 58.0174 -63.6505 55.7635 -62.7519 175.5802 -63.5764 177.9083 56.2404 -177.3951 62.6228 -59.8561 -56.9608 -176.9429 60.5782 63.3443 -56.6377 -179.1167 -179.2522 0.5381 0.9485 -179.2612 179.4241 -0.7121 -0.7786 179.0852 -134.7813 108.9829 -8.5928 46.4145 -69.8212 172.603 -179.3823 0.4017 -0.5559 179.2281 179.5636 -0.5701 0.727 -179.4066 -0.2833 179.9323 179.9309 0.1464 -0.0622 -179.9275 -179.9246 0.2101 -104.3947 75.0689 15.0736 -165.4628 130.1966 -50.3399 -58.2926 62.3534 -177.8207 179.1349 -60.2192 59.6067 62.44 -176.9141 -57.0882 -58.3808 62.2947 -178.3782 -177.9933 -57.3178 62.0092 62.4867 -176.8378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2214999999998 AuxInfo=1/0/N:23,24,10,11,21,22,17,18,14,15,16,13,9,20,19,12,8,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,24.1/rA:50O1NN2NN2NNCC3CCC3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s5s6;;s9;s9;s13;s13s14;s13s15;s3s5s7;s1s4s16;s4;s4;s21;s22;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s17;s18;s21;s21;s22;s22;s6;s6;s23;s23;s23;s24;s24;s24;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.841156 0.000000 8.916613 2.504452 0.000000 2.271611 7.068416 8.933442 0.000000 9.121962 2.420865 2.448718 9.437150 0.000000 7.709046 2.424046 4.211438 8.198957 2.350944 0.000000 10.956575 4.160371 2.361684 11.066868 2.376050 4.710297 0.000000 7.474425 1.552709 1.465859 7.477031 2.931066 3.847855 3.722679 0.000000 5.504247 1.447253 3.832604 5.724054 3.725351 2.823222 5.588527 2.580479 0.000000 7.050254 2.486132 2.439415 7.291183 3.986475 4.765691 4.653362 1.535661 3.130252 0.000000 7.425965 2.503972 2.439007 6.963459 4.011250 4.681887 4.565524 1.536003 2.973159 2.544581 0.000000 7.842921 1.404556 2.806224 8.190605 1.341965 1.409072 3.588588 2.559514 2.475438 3.583460 3.565586 0.000000 3.182474 4.243651 6.540777 3.361608 6.426840 4.898805 8.369091 5.165281 2.796460 5.339267 5.063689 5.107064 0.000000 5.522617 2.474187 4.642156 5.330676 4.426625 3.240716 6.258095 3.471369 1.404890 4.284672 3.298748 3.206566 2.427230 0.000000 4.484397 2.459955 4.681916 5.150865 4.674402 3.662100 6.534492 3.367356 1.405426 3.266083 3.911026 3.455143 2.429245 2.440155 0.000000 2.397278 5.744730 8.022078 2.509534 7.902291 6.243905 9.865958 6.627225 4.297551 6.710990 6.418744 6.573619 1.501161 3.803220 3.800026 0.000000 4.515387 3.747339 5.961978 4.203889 5.767989 4.300462 7.649729 4.692034 2.419865 5.258488 4.387214 4.497413 1.403005 1.395534 2.807163 2.520303 0.000000 3.170450 3.735182 5.990089 3.974502 5.957152 4.623164 7.873990 4.612998 2.417012 4.468750 4.859320 4.674797 1.404988 2.803686 1.393560 2.515868 2.428391 0.000000 9.552989 2.762052 1.322090 9.698710 1.426817 3.640141 1.404832 2.435361 4.197513 3.472983 3.455997 2.353954 6.986380 4.947163 5.134812 8.485960 6.326357 6.470967 0.000000 1.224519 6.458473 8.546359 1.393690 8.768281 7.339681 10.582434 7.092130 5.059409 6.885788 6.842509 7.473584 2.498020 4.804822 4.305668 1.523173 3.659574 2.977945 9.185835 0.000000 3.644490 7.040919 8.782144 1.483737 9.339611 8.180957 10.861174 7.380087 5.749650 7.448279 6.604784 8.138705 3.601835 5.061629 5.533359 2.957312 3.946969 4.533215 9.546372 2.539764 0.000000 2.741707 8.073903 9.751238 1.491521 10.485644 9.406083 11.985181 8.299488 6.811244 7.888883 7.790533 9.283043 4.664568 6.592793 6.098141 3.882441 5.579104 4.987806 10.628186 2.484879 2.536263 0.000000 4.373212 6.151082 7.602268 2.496492 8.432039 7.604960 9.727132 6.248625 5.032333 6.372402 5.310125 7.335496 3.600831 4.400645 5.027458 3.592938 3.630438 4.364827 8.461847 3.343228 1.527824 3.325931 0.000000 3.610887 9.475119 11.224892 2.491604 11.868899 10.649599 13.431724 9.770417 8.160472 9.404512 9.219743 10.633872 5.786246 7.821237 7.460455 4.717090 6.678612 6.254755 12.070126 3.423407 3.262703 1.527186 4.390560 0.000000 7.821818 3.450580 2.609993 7.936789 4.619853 5.728184 4.748090 2.168001 4.164065 1.100191 2.863212 4.455366 6.286188 5.217293 4.317655 7.611370 6.183767 5.446982 3.796610 7.665777 8.051153 8.401209 6.869779 9.926993 0.000000 7.254655 2.689381 2.773332 7.808451 3.832354 4.601613 4.628638 2.192590 3.422197 1.095896 3.502460 3.504847 5.663063 4.743143 3.339464 7.032028 5.710372 4.614163 3.495378 7.236124 8.113726 8.401582 7.166515 9.903321 1.760535 0.000000 6.064625 2.814836 3.403676 6.291009 4.769729 5.100095 5.673538 2.198339 2.921086 1.093362 2.755114 4.105218 4.627098 4.009471 2.742067 5.900453 4.738776 3.730392 4.427516 5.924417 6.534042 6.824163 5.516063 8.343708 1.772522 1.776602 0.000000 8.150161 3.466872 2.632976 7.575047 4.669228 5.667466 4.693187 2.168379 4.027722 2.837749 1.100058 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2.290122 9.241202 7.725096 0.000000 4.462504 4.739106 6.146789 2.828261 7.135756 6.491760 8.384812 4.811380 3.714749 5.096863 3.882833 6.058376 2.961679 3.552601 3.528467 3.583467 3.177844 3.156382 7.080131 3.447156 2.195204 3.724076 1.103232 5.061847 5.576551 5.970848 4.356528 4.474330 2.823042 4.140156 4.241816 4.207149 4.615057 3.858419 3.678588 3.641019 2.528309 3.104864 4.122659 3.485563 7.505510 5.993043 1.790042 0.000000 5.605373 5.943904 6.954176 3.473821 8.257327 7.826178 9.199576 5.821287 5.059170 6.319169 4.544724 7.287371 4.279867 4.551918 5.182088 4.608038 4.134037 4.821889 8.003876 4.468125 2.187474 4.205618 1.105609 5.214715 6.610266 7.302318 5.736077 4.911582 3.660968 4.524959 4.910789 5.916163 5.711591 4.471313 4.201007 5.345361 2.514306 2.503729 4.949554 3.724841 8.820811 7.399458 1.786396 1.790963 0.000000 4.113621 9.588680 11.268029 2.789057 11.979124 10.778046 13.454151 9.910783 8.290625 10.042541 9.004352 10.753644 5.902023 7.813217 7.704380 4.847303 6.652540 6.528537 12.124712 3.720290 3.186501 2.204288 4.348340 1.105775 10.513535 10.804924 9.124880 9.514715 7.954532 9.121929 8.523320 8.343385 5.460238 4.689789 6.543157 6.308288 3.842586 2.560951 3.106526 2.573075 11.724141 9.988564 4.260072 5.138355 4.931108 0.000000 2.937777 9.559601 11.487696 2.794797 11.877248 10.429310 13.578694 10.068242 8.198347 10.073020 9.406614 10.594346 5.614375 7.866563 7.383952 4.379177 6.648781 6.075161 12.209096 3.085583 3.869410 2.182930 5.088019 1.103104 10.662514 10.687948 9.093339 10.028880 8.341941 9.610284 8.717930 7.931198 4.672893 4.493438 6.679956 5.614334 4.398017 3.715764 2.497196 3.102823 11.322415 9.553544 5.047010 5.578119 5.908908 1.794438 0.000000 4.154276 10.169785 11.842124 3.466649 12.533672 11.337221 14.052408 10.424347 8.914867 10.289365 9.640290 11.317948 6.645549 8.699153 8.093397 5.661144 7.627021 6.934033 12.701066 4.234364 4.302062 2.188167 5.158887 1.105542 10.714901 10.989203 9.276999 10.087935 8.544357 9.945158 9.530089 8.529390 6.138571 5.814543 7.731532 6.457135 5.137816 3.927162 2.532739 2.522459 12.280632 10.537912 4.756155 5.813042 5.927707 1.788726 1.789370 0.000000 11.924523 4.710799 2.551363 11.257637 3.269517 5.561603 1.015481 4.002604 6.114926 4.656719 4.865260 4.372224 8.929195 6.729789 7.126713 10.443672 8.135392 8.465973 2.078636 11.193239 10.667706 12.238305 9.558067 13.663052 4.575124 4.528845 5.741117 4.773890 5.915292 4.881436 6.261791 7.003440 10.950262 10.762638 8.738827 9.286265 10.398551 11.536257 12.282340 11.992520 5.661964 6.447951 10.006286 8.668042 9.340712 13.783958 14.018511 14.390814 0.000000 11.836123 4.606922 3.251360 11.472544 2.460302 4.644741 1.015191 4.458864 5.993228 5.108794 5.618353 3.769833 8.795226 6.640330 6.965777 10.304009 8.034439 8.304152 2.074208 11.193401 11.021916 12.542859 10.089947 13.943186 5.354855 4.684537 6.125221 5.835262 6.563444 5.592335 6.211522 6.819753 10.643966 10.666097 8.658059 9.105625 10.650569 11.970137 12.514451 12.449448 4.459722 5.633485 10.632049 9.117549 9.990950 14.120731 14.164445 14.728139 1.775030 0.000000 0.5939281 0.1025434 0.0955957 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= 276 276 276 276 276 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 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= 19306 NPrTT= 97602 LenC2= 16137 LenP2D= 49889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.85D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 274 275 276 276 277 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1065.18126902180 -1065.14927615724 0.031992864553 -1065.53481261621 -0.385536458962 -1065.47963293927 0.055179676939 -1065.71717084422 -0.237537904953 -1065.74829676256 -0.031125918342 -1065.75078399743 -0.002487234873 -1065.75156879609 -0.000784798657 -1065.75160544775 -0.000036651663 -1065.75160960229 -0.000004154531 -1065.75146740781 0.000142194478 -1065.75146798963 -0.000000581820 -1065.75146795883 0.000000030798 -1065.75146827152 -0.000000312691 -1065.75146829676 -0.000000025244 -1065.75146829859 -0.000000001823 -1065.75146829901 -0.000000000422 -1065.75146829903 -0.000000000020 -1065.75146829904 -0.000000000015 -1065.75146830 19 1.060988988435e+03 -6.663936853138e+03 2.446145864818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25080577e+00 6.14451115e-01 -3.06672130e-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 7 7 7 7 7 7 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 1 1 -0.001475840 -0.034692592 0.062423579 -0.005763273 0.017459119 0.002433302 -0.006098042 -0.000610728 -0.004763588 0.000839757 0.000833722 -0.008808160 -0.002795352 0.002410916 -0.006298451 -0.003335812 -0.016261163 -0.001477661 0.009168002 -0.003315166 0.011383439 -0.009009939 0.004477901 0.007550157 -0.019137426 -0.004244356 -0.001693002 -0.000672101 -0.009820587 -0.002420750 0.000180060 -0.003612144 -0.007685756 -0.003041869 -0.004849962 -0.003852479 0.003344580 0.004214835 -0.000476176 -0.004331940 0.003765380 -0.004717969 -0.002706196 -0.003728117 0.002056319 0.010364371 0.016680762 0.005228110 0.000477266 0.004069731 -0.002313653 0.006468158 -0.005721047 0.009445521 0.009477124 0.005172408 0.004440058 0.011677498 0.024935526 -0.047045400 0.005907350 0.005216090 0.003482246 -0.009049013 -0.004386779 0.005251676 -0.006216522 -0.002405468 -0.003529219 0.004841587 0.000443097 0.003931529 -0.000701742 -0.000679270 -0.003704577 -0.003860601 0.002832859 0.003930473 0.007255994 0.000654299 0.000361837 -0.001889777 -0.003421916 0.000768362 0.007165971 -0.000553047 0.002932327 -0.002818536 0.005355548 -0.000065933 -0.002509416 0.000351602 -0.001632020 -0.002535404 -0.000828984 0.000711018 0.002089113 -0.006632059 -0.003814043 -0.004826462 -0.002468816 0.002069673 0.003251020 0.003345993 -0.002018282 0.000572785 0.000701476 -0.000092649 0.002375594 -0.007367524 -0.002595838 -0.003799643 0.000016178 0.003309587 0.000970535 0.007905449 -0.007475358 -0.000258531 0.002762404 0.000781778 -0.006611334 0.000427551 -0.005366068 0.012182029 0.000142561 0.001532257 0.002937123 -0.005396908 -0.000668799 -0.001359410 0.001664927 0.002018823 0.000511204 0.003320845 -0.006333587 0.001801519 0.003197525 -0.006408233 -0.001423380 0.001652781 0.003509673 0.003081392 -0.005605650 -0.000430770 0.001801224 -0.006646114 -0.008127529 -0.002513695 0.009236914 0.004264207 0.062423579 0.009041009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.76922799047 -1065.76927211857 -0.000044128107 -1065.76927164856 0.000000470019 -1065.76927232506 -0.000000676502 -1065.76927236926 -0.000000044206 -1065.76927238490 -0.000000015636 -1065.76927238599 -0.000000001087 -1065.76927238594 0.000000000042 -1065.76927238599 -0.000000000043 -1065.76927239 9 1.060483948037e+03 -6.663810971913e+03 2.446328717359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13251 0.85920 0.96937 0.86726 1.12227 1.18438 1.07123 0.40354 0.40917 0.27345 1.15913 0.83105 0.80646 0.75865 0.92800 1.08510 1.07880 0.06987 0.29169 0.29847 1.15967 0.83046 0.86945 0.74559 0.88314 1.00539 1.05887 -0.03775 0.29214 0.29133 1.15923 0.83105 0.82300 0.69623 1.08247 1.03738 0.94895 0.30398 0.21027 0.02678 1.15962 0.83050 0.87046 0.72643 1.00202 1.00262 0.96627 0.16302 0.30688 0.14816 1.15904 0.83134 0.81881 0.73615 1.00418 1.11828 1.03768 0.19823 0.41458 0.31531 1.15907 0.83136 0.82040 0.72497 0.96646 1.14129 1.04640 0.21248 0.43416 0.27798 1.17459 0.81388 0.74913 0.48341 0.85781 0.80136 0.81530 -0.00733 0.03522 0.08681 1.17437 0.81400 0.75417 0.41132 0.82204 0.88019 0.87067 -0.07697 0.01145 0.02431 1.17427 0.81423 0.72807 0.68063 0.91966 0.87305 0.91085 0.21807 0.15289 0.21457 1.17425 0.81418 0.72784 0.69284 0.89248 0.93286 0.88824 0.16185 0.23990 0.18188 1.17444 0.81435 0.78366 0.16683 0.88942 0.81256 0.82655 0.10167 0.12843 0.07238 1.17442 0.81398 0.75633 0.40263 0.87696 0.85555 0.84094 -0.09821 -0.08432 -0.05310 1.17441 0.81397 0.75396 0.55036 0.90475 0.85475 0.84811 0.08828 0.15203 0.21218 1.17440 0.81396 0.75139 0.55701 0.90641 0.86303 0.84272 0.04713 0.21324 0.16751 1.17421 0.81410 0.72018 0.72231 0.86139 0.88535 0.95391 0.08825 0.16237 0.29532 1.17438 0.81402 0.74911 0.57039 0.90391 0.86566 0.84531 0.14101 0.21293 0.17464 1.17437 0.81398 0.74886 0.58847 0.90462 0.85652 0.85647 0.08028 0.14998 0.21697 1.17444 0.81436 0.78117 0.24321 0.86297 0.82563 0.84101 0.03439 0.20115 0.24718 1.17456 0.81405 0.78745 0.27137 0.79973 0.83555 0.83833 0.13217 0.11439 0.01087 1.17432 0.81426 0.73368 0.64183 0.92535 0.92388 0.78230 0.14157 0.16158 0.07243 1.17432 0.81427 0.73497 0.62039 0.83407 0.82386 0.97454 0.05409 0.12036 0.18278 1.17425 0.81436 0.72645 0.68161 0.89718 0.89710 0.91348 0.17032 0.17081 0.19882 1.17425 0.81438 0.72657 0.67741 0.85879 0.91919 0.92826 0.11981 0.21774 0.22998 0.50794 0.25743 0.51016 0.25722 0.51248 0.27676 0.50868 0.25069 0.51174 0.28541 0.51048 0.26235 0.51275 0.22885 0.51321 0.22881 0.50497 0.23111 0.51147 0.26810 0.51588 0.24933 0.51204 0.22396 0.51814 0.25036 0.51462 0.26768 0.50882 0.23365 0.51689 0.28314 0.48714 0.17963 0.48887 0.16907 0.51087 0.27656 0.50921 0.24565 0.50859 0.27458 0.51083 0.28478 0.50871 0.23866 0.50904 0.27319 0.49165 0.19362 0.49078 0.18979 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 N N N N N N 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 H H -0.292376 -0.307219 -0.098297 -0.119328 -0.175981 -0.633612 -0.614584 0.189813 0.314455 -0.686289 -0.706323 0.229701 0.514827 -0.352806 -0.336781 -0.677389 -0.451362 -0.390508 -0.025511 0.221514 -0.371214 -0.333648 -0.644375 -0.666382 0.234632 0.232617 0.210767 0.240633 0.202851 0.227178 0.258393 0.257975 0.263923 0.220427 0.234798 0.263996 0.231497 0.217701 0.257536 0.199973 0.333227 0.342062 0.212569 0.245139 0.216827 0.204394 0.252624 0.217767 0.314733 0.319436 0.00000 8.91516006e-01 6.95745315e-01 -6.90366672e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2660 1.7684 -1.7547 3.3677 -142.7139 -136.6337 -151.2051 -4.4131 -20.6846 1.7051 0.8037 6.8839 -7.6875 -4.4131 -20.6846 1.7051 -154.1470 -23.2950 -77.1253 -18.9966 -0.3169 -122.5692 -96.6980 2.4635 -10.2449 -9.6871 -11061.8428 -1211.2593 -1709.3470 -205.1662 -782.2955 38.2150 -218.5076 -933.6323 -198.3462 -2136.9334 -2441.3831 -433.6543 -30.8320 -261.3959 -13.9394 0 -1065.7692724 7.538E-9 3.866E-5 0.5974995,5.1179889,-5.7154884,-3.2810551,-15.3784774,1.2677018 C01 [X(C17H26N6O1)] 0.891516 0.6957453 -0.6903667 @ 0.000032155 -0.000020762 0.000117872 0.000002847 0.000035836 0.000016127 -0.000028624 -0.000026834 0.000052896 -0.000020885 -0.000013479 -0.000062207 -0.000042460 -0.000009095 0.000065661 0.000066174 0.000060734 0.000006563 -0.000045806 -0.000069630 0.000036359 -0.000018921 0.000063632 0.000046708 -0.000035248 0.000003492 -0.000025484 -0.000007165 -0.000116318 0.000039260 0.000083688 -0.000021122 -0.000095731 0.000007479 -0.000047363 -0.000081497 -0.000026502 0.000058554 -0.000040923 -0.000026627 -0.000014879 0.000035731 0.000079568 -0.000010337 0.000008770 -0.000032086 0.000001623 0.000030583 -0.000003620 -0.000024772 0.000052663 -0.000050835 -0.000008321 0.000002763 0.000094911 0.000094130 -0.000125516 0.000011519 0.000096762 -0.000116529 0.000066296 0.000010684 0.000087311 -0.000037926 -0.000011351 0.000028450 -0.000050107 -0.000073607 -0.000001698 0.000067431 0.000061464 0.000011679 0.000006958 0.000029556 -0.000002022 0.000011568 -0.000000082 0.000004715 -0.000015293 -0.000002856 -0.000000099 -0.000018719 -0.000003612 0.000024632 -0.000037702 0.000010094 0.000019094 -0.000001602 -0.000001769 0.000018017 0.000009911 0.000000087 -0.000012119 -0.000003417 0.000020176 0.000004885 -0.000025896 0.000001235 -0.000008501 0.000038926 -0.000041017 -0.000015359 -0.000000153 -0.000006932 -0.000009685 -0.000006876 -0.000000017 -0.000012793 -0.000016404 -0.000009440 -0.000022093 -0.000002623 -0.000005442 -0.000020718 -0.000001360 -0.000005309 0.000003465 0.000016074 -0.000001064 -0.000022308 -0.000024912 -0.000010121 -0.000015337 -0.000019107 -0.000005381 0.000004591 -0.000004305 0.000017675 0.000000474 0.000019166 0.000010230 -0.000002474 0.000017071 0.000009255 -0.000003751 0.000001054 -0.000020018 -0.000001401 -0.000008007 -0.000013921 -0.000014035 -0.000027976 -0.000007580 0.000001925 0.000001420 0.000011958 0.000003726 0.000006951 0.000005255 -0.000012643 304.2214999999998 AuxInfo=1/0/N:23,24,10,11,21,22,17,18,14,15,16,13,9,20,19,12,8,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,24.1/rA:50O1NN2NN2NNCC3CCC3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s5s6;;s9;s9;s13;s13s14;s13s15;s3s5s7;s1s4s16;s4;s4;s21;s22;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s17;s18;s21;s21;s22;s22;s6;s6;s23;s23;s23;s24;s24;s24;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000285694 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C17H26N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2214999999998 0 1 AuxInfo=1/0/N:23,24,10,11,21,22,17,18,14,15,16,13,9,20,19,12,8,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,24.1/rA:50O1NN2NN2NNCC3CCC3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s5s6;;s9;s9;s13;s13s14;s13s15;s3s5s7;s1s4s16;s4;s4;s21;s22;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s17;s18;s21;s21;s22;s22;s6;s6;s23;s23;s23;s24;s24;s24;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24050.inp" -scrdir="/scratch/" chk=000285694-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 000285694 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 14 14 14 14 14 14 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 1 1 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 0 2 2 2 2 2 2 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 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| 0.000245 0.000067 0.065803 0.024503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.054678e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2091.2290538381 292 680 292 89 89 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 0 304.2214999999998 AuxInfo=1/0/N:23,24,10,11,21,22,17,18,14,15,16,13,9,20,19,12,8,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,24.1/rA:50O1NN2NN2NNCC3CCC3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s5s6;;s9;s9;s13;s13s14;s13s15;s3s5s7;s1s4s16;s4;s4;s21;s22;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s17;s18;s21;s21;s22;s22;s6;s6;s23;s23;s23;s24;s24;s24;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.281988 0.000000 9.454934 2.481440 0.000000 2.322967 6.889986 8.730088 0.000000 9.441919 2.407809 2.456741 9.259614 0.000000 7.808764 2.377872 4.176078 8.026700 2.330399 0.000000 11.356726 4.086785 2.345233 10.850176 2.331474 4.636989 0.000000 8.024858 1.548763 1.469777 7.332340 2.864276 3.763632 3.669506 0.000000 5.919491 1.441833 3.798017 5.568512 3.714440 2.792757 5.506598 2.607997 0.000000 7.961522 2.515438 2.474335 7.465422 3.549685 4.351253 4.356179 1.554855 3.328812 0.000000 7.738415 2.520496 2.438071 6.625685 4.234160 4.885136 4.749686 1.540763 2.941983 2.547753 0.000000 8.134435 1.389450 2.797354 8.015282 1.339742 1.380579 3.529032 2.502930 2.467122 3.253702 3.749683 0.000000 3.425909 4.299722 6.558884 3.250998 6.481080 4.947118 8.341699 5.268266 2.857958 5.725292 5.035099 5.165049 0.000000 5.852973 2.476912 4.522422 5.244748 4.545264 3.531707 6.173297 3.516019 1.417486 4.531036 3.367656 3.367713 2.462814 0.000000 4.897428 2.491820 4.772361 4.917672 4.585943 3.370856 6.499922 3.430155 1.420880 3.540942 3.793359 3.329698 2.460990 2.444747 0.000000 2.440830 5.826214 8.063388 2.526567 7.983575 6.325940 9.861929 6.757586 4.384422 7.146122 6.405251 6.658974 1.526507 3.866075 3.857891 0.000000 4.765017 3.770651 5.877920 4.167913 5.880241 4.549622 7.582020 4.762388 2.453966 5.585814 4.422291 4.636410 1.417772 1.411516 2.817659 2.565538 0.000000 3.533421 3.781353 6.072759 3.753937 5.911179 4.425112 7.849421 4.701151 2.457822 4.821768 4.756168 4.608639 1.419635 2.821823 1.410643 2.556507 2.437801 0.000000 9.975013 2.715974 1.328283 9.493444 1.411938 3.588352 1.384610 2.385825 4.146996 3.198940 3.613103 2.320485 6.995416 4.905699 5.123575 8.519846 6.302653 6.473372 0.000000 1.275628 6.601925 8.708498 1.388583 8.863447 7.348276 10.672207 7.305036 5.202813 7.433854 6.856506 7.558706 2.571103 4.932368 4.407499 1.542636 3.766720 3.053699 9.298885 0.000000 3.707814 6.576971 8.185298 1.480422 8.969506 7.972047 10.347124 6.884628 5.339515 7.247725 5.936157 7.793805 3.374900 4.781171 5.053285 3.002024 3.790742 4.132373 9.042881 2.552407 0.000000 2.748197 7.981701 9.688408 1.486354 10.347858 9.202669 11.877154 8.263691 6.736514 8.179692 7.535534 9.138128 4.608829 6.580251 5.941207 3.883636 5.596670 4.835969 10.521233 2.458624 2.527509 0.000000 4.595403 5.788538 7.072270 2.531161 8.175509 7.540273 9.332079 5.794883 4.764017 6.097329 4.715300 7.114285 3.653709 4.426086 4.595843 3.890346 3.864422 4.062262 8.060036 3.530849 1.545960 3.257288 0.000000 3.386244 9.363700 11.120697 2.515575 11.732244 10.472169 13.294509 9.712202 8.062400 9.697702 8.934308 10.492502 5.676316 7.752093 7.306993 4.631864 6.622003 6.100312 11.939676 3.278158 3.379692 1.543358 4.434712 0.000000 8.730516 3.474776 2.680758 8.066270 4.248915 5.371971 4.506040 2.179626 4.316535 1.103879 2.806673 4.189501 6.623139 5.409856 4.551940 8.003745 6.455795 5.760050 3.578147 8.183832 7.768478 8.667373 6.480579 10.193668 0.000000 8.379138 2.736536 2.755635 8.154389 3.114768 3.984159 4.086140 2.196219 3.695235 1.104669 3.506957 2.998055 6.182220 5.011067 3.810601 7.616542 6.099041 5.162251 3.019951 7.965367 8.061887 8.879846 7.012785 10.394658 1.788601 0.000000 7.003283 2.803829 3.441641 6.559630 4.327594 4.606598 5.407194 2.213666 3.124395 1.105545 2.787479 3.734182 5.080818 4.349478 2.944287 6.409637 5.176477 4.073868 4.179438 6.539087 6.471489 7.189913 5.360698 8.719786 1.793912 1.803658 0.000000 8.525688 3.464849 2.625188 7.285343 4.829592 5.808980 4.876959 2.148603 4.011832 2.780442 1.102321 4.578307 6.024148 4.456876 4.747939 7.338418 5.459037 5.701133 3.941140 7.655764 6.542862 8.055841 5.179995 9.462654 2.585552 3.788962 3.131595 0.000000 6.748955 2.814140 3.418860 5.575300 4.914841 5.123829 5.734966 2.210063 2.709165 2.798116 1.104437 4.182840 4.281585 3.105174 3.253342 5.563873 3.877553 4.000336 4.511249 5.869201 4.939607 6.440824 3.692149 7.853157 3.161108 3.809167 2.582174 1.796874 0.000000 8.032726 2.761458 2.696915 6.819046 4.344392 4.946843 4.773801 2.184442 3.106563 3.509799 1.103082 3.877259 5.075773 3.094176 4.224736 6.414076 4.184679 5.077942 3.734710 7.044091 5.969365 7.859242 4.874735 9.165282 3.812276 4.352987 3.804507 1.783615 1.802991 0.000000 6.860034 2.682812 4.275977 6.090546 4.392171 3.730041 5.757160 3.579256 2.168952 4.866803 3.350968 3.420699 3.457648 1.095009 3.432700 4.749705 2.185708 3.916775 4.617755 5.874708 5.430936 7.444543 5.015708 8.567631 5.652946 5.357073 4.903713 4.384219 3.384759 2.749577 0.000000 5.367732 2.713609 4.739991 5.583873 4.472167 3.459289 6.368715 3.435921 2.177176 3.094368 4.084397 3.359471 3.453410 3.435605 1.095513 4.734670 3.913150 2.179254 5.026094 5.078534 5.850201 6.419728 5.279941 7.841069 4.107898 3.159619 2.434145 4.902286 3.628557 4.719520 4.333298 0.000000 2.461786 6.282628 8.645607 3.364526 8.268876 6.384331 10.291124 7.367013 4.864741 7.705305 7.198804 6.930798 2.165789 4.438588 4.234087 1.104880 3.211092 2.924522 8.962178 2.105568 4.048748 4.551942 4.970848 5.146152 8.632420 8.042538 6.979585 8.175353 6.412088 7.218881 5.326187 5.018385 0.000000 3.228004 6.295624 8.431172 2.795655 8.441749 6.849616 10.217964 7.202536 4.880821 7.770817 6.693986 7.146787 2.171130 4.060322 4.629623 1.105377 2.652401 3.462202 8.915487 2.203995 2.865380 4.207733 3.958789 4.723451 8.592590 8.309452 7.108212 7.616051 5.898223 6.536333 4.754319 5.598065 1.777002 0.000000 5.156288 4.646552 6.585647 4.370863 6.637672 5.343899 8.222372 5.585020 3.443195 6.538054 5.084378 5.456867 2.179601 2.171588 3.914863 2.772676 1.097242 3.434818 7.012910 4.064246 3.794310 5.847277 4.109886 6.676322 7.356631 7.091693 6.176795 6.075692 4.590389 4.653127 2.511583 5.010332 3.417328 2.401228 0.000000 2.885292 4.665891 6.897496 3.632907 6.691814 5.159309 8.663005 5.495420 3.450469 5.350237 5.597320 5.419738 2.176496 3.918393 2.176844 2.749812 3.431274 1.096579 7.289589 2.792800 4.376597 4.469615 4.431256 5.714148 6.247196 5.617588 4.473759 6.461446 4.775072 6.033858 5.013333 2.511329 2.916188 3.812249 4.341048 0.000000 3.945433 6.272734 7.984413 2.119074 8.604204 7.503147 10.033220 6.751845 4.993318 7.316423 5.849675 7.410788 2.911688 4.191167 4.897574 2.540140 3.068507 3.981236 8.749124 2.681741 1.101800 3.430597 2.177073 4.121745 7.924810 8.086691 6.641425 6.572385 4.957938 5.710122 4.756120 5.829562 3.593267 2.096461 2.845719 4.415912 0.000000 4.357693 7.599032 9.082326 2.104559 9.985656 9.042614 11.268614 7.824299 6.397512 8.201713 6.762302 8.836264 4.432394 5.767090 6.156222 3.881849 4.765830 5.233027 9.992886 3.314402 1.108336 2.661133 2.183894 3.077451 8.645915 9.061131 7.434877 7.274237 5.787282 6.744194 6.321291 6.940117 4.862028 3.559148 4.603495 5.425313 1.772919 0.000000 2.372254 7.965886 9.737623 2.103229 10.262386 9.058079 11.878613 8.280043 6.748623 8.020424 7.726466 9.052560 4.721697 6.794409 5.761175 4.072343 5.883896 4.660900 10.510043 2.555319 3.374444 1.102920 3.906253 2.176517 8.534623 8.624081 6.973860 8.257802 6.632737 8.166203 7.747391 6.082922 4.565396 4.639610 6.292323 4.068425 4.202993 3.702435 0.000000 3.738600 7.987202 9.454370 2.109837 10.366302 9.454358 11.717372 8.062314 6.853712 7.941086 7.207797 9.228037 5.075719 6.742536 6.150906 4.603374 5.909832 5.231517 10.393141 3.313145 2.587144 1.105362 2.863121 2.192952 8.299916 8.728620 6.968857 7.593729 6.111697 7.574389 7.541805 6.583635 5.401329 4.876062 6.181852 4.967672 3.656420 2.577136 1.791459 0.000000 8.650119 3.281033 4.711871 8.981064 2.480164 1.016582 4.673810 4.546239 3.804579 5.094900 5.749907 2.049667 5.856084 4.455374 4.346557 7.176264 5.443790 5.353717 3.869068 8.242848 8.948929 10.163212 8.549431 11.409690 6.062928 4.578626 5.447889 6.620677 6.075649 5.769259 4.539688 4.351278 7.140279 7.681602 6.166070 6.029292 8.444715 10.016309 9.993086 10.444461 0.000000 6.892353 2.607683 4.803404 7.249226 3.265571 1.016237 5.561436 4.113330 2.460911 4.629238 5.044892 2.105130 4.124633 3.118104 2.782027 5.431243 3.888870 3.624535 4.420205 6.475398 7.300899 8.439570 7.019850 9.658220 5.709437 4.375267 4.646255 6.047695 5.069635 5.120452 3.551673 3.018243 5.416463 5.999423 4.715582 4.328691 6.819902 8.381030 8.277500 8.776317 1.770361 0.000000 4.817471 6.391848 7.517325 2.806781 8.753046 8.224962 9.831489 6.223362 5.459333 6.287435 5.155114 7.738148 4.469203 5.332030 5.126325 4.637248 4.850120 4.628765 8.570321 3.952584 2.203341 3.004387 1.104851 4.240285 6.544196 7.221399 5.470845 5.449152 4.103451 5.486590 5.959831 5.631696 5.663137 4.825950 5.180380 4.800661 3.104426 2.557272 3.579010 2.290122 9.241202 7.725096 0.000000 4.462503 4.739106 6.146789 2.828261 7.135757 6.491760 8.384812 4.811381 3.714750 5.096863 3.882833 6.058376 2.961679 3.552601 3.528467 3.583467 3.177844 3.156382 7.080132 3.447156 2.195204 3.724075 1.103232 5.061847 5.576551 5.970848 4.356528 4.474331 2.823042 4.140157 4.241816 4.207149 4.615057 3.858420 3.678588 3.641019 2.528308 3.104864 4.122659 3.485563 7.505511 5.993044 1.790042 0.000000 5.605372 5.943904 6.954176 3.473821 8.257326 7.826177 9.199576 5.821288 5.059170 6.319169 4.544724 7.287371 4.279866 4.551918 5.182088 4.608038 4.134036 4.821889 8.003876 4.468124 2.187474 4.205617 1.105609 5.214715 6.610267 7.302318 5.736077 4.911583 3.660967 4.524959 4.910789 5.916163 5.711591 4.471313 4.201007 5.345361 2.514305 2.503729 4.949554 3.724840 8.820811 7.399458 1.786396 1.790963 0.000000 4.113621 9.588679 11.268029 2.789056 11.979123 10.778045 13.454150 9.910783 8.290624 10.042540 9.004352 10.753643 5.902023 7.813216 7.704379 4.847303 6.652539 6.528537 12.124711 3.720290 3.186501 2.204288 4.348340 1.105775 10.513535 10.804924 9.124880 9.514715 7.954531 9.121929 8.523319 8.343384 5.460238 4.689788 6.543156 6.308288 3.842585 2.560950 3.106526 2.573074 11.724141 9.988563 4.260072 5.138354 4.931107 0.000000 2.937777 9.559601 11.487695 2.794796 11.877248 10.429310 13.578693 10.068242 8.198347 10.073019 9.406614 10.594346 5.614374 7.866563 7.383951 4.379178 6.648781 6.075161 12.209096 3.085583 3.869409 2.182930 5.088019 1.103104 10.662514 10.687947 9.093339 10.028880 8.341941 9.610284 8.717930 7.931197 4.672894 4.493438 6.679955 5.614334 4.398017 3.715763 2.497195 3.102822 11.322415 9.553543 5.047009 5.578119 5.908907 1.794438 0.000000 4.154277 10.169785 11.842124 3.466649 12.533671 11.337221 14.052408 10.424347 8.914867 10.289365 9.640290 11.317948 6.645548 8.699153 8.093397 5.661144 7.627020 6.934033 12.701066 4.234364 4.302062 2.188167 5.158887 1.105543 10.714901 10.989203 9.276999 10.087935 8.544357 9.945158 9.530089 8.529391 6.138572 5.814544 7.731531 6.457135 5.137816 3.927162 2.532738 2.522459 12.280632 10.537912 4.756154 5.813042 5.927707 1.788726 1.789370 0.000000 11.924522 4.710798 2.551363 11.257638 3.269517 5.561603 1.015481 4.002604 6.114926 4.656719 4.865259 4.372224 8.929195 6.729789 7.126713 10.443671 8.135392 8.465973 2.078636 11.193239 10.667706 12.238304 9.558066 13.663052 4.575124 4.528845 5.741116 4.773889 5.915292 4.881435 6.261792 7.003440 10.950262 10.762638 8.738827 9.286265 10.398550 11.536256 12.282340 11.992520 5.661964 6.447951 10.006286 8.668042 9.340712 13.783957 14.018510 14.390813 0.000000 11.836123 4.606922 3.251360 11.472544 2.460302 4.644741 1.015190 4.458863 5.993228 5.108794 5.618353 3.769833 8.795226 6.640330 6.965777 10.304009 8.034439 8.304152 2.074208 11.193400 11.021915 12.542858 10.089947 13.943186 5.354855 4.684537 6.125220 5.835261 6.563444 5.592334 6.211522 6.819753 10.643965 10.666097 8.658059 9.105625 10.650568 11.970137 12.514451 12.449448 4.459721 5.633485 10.632049 9.117549 9.990950 14.120730 14.164445 14.728139 1.775030 0.000000 C17H26N6O 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 0 304.2214999999998 AuxInfo=1/0/N:23,24,10,11,21,22,17,18,14,15,16,13,9,20,19,12,8,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,24.1/rA:50O1NN2NN2NNCC3CCC3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s5s6;;s9;s9;s13;s13s14;s13s15;s3s5s7;s1s4s16;s4;s4;s21;s22;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s17;s18;s21;s21;s22;s22;s6;s6;s23;s23;s23;s24;s24;s24;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5939281 0.1025434 0.0955957 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= 19306 NPrTT= 97602 LenC2= 16137 LenP2D= 49889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.85D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 275 275 276 277 277 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1065.21310782469 -1065.38555377581 -0.172445951116 -1065.47722215965 -0.091668383839 -1064.59538039447 0.881841765176 -1065.69726783434 -1.101887439872 -1065.75661352846 -0.059345694120 -1065.76810425511 -0.011490726653 -1065.76911142766 -0.001007172549 -1065.76924938486 -0.000137957202 -1065.76926493289 -0.000015548027 -1065.76931613760 -0.000051204710 -1065.76931495757 0.000001180033 -1065.76931690977 -0.000001952203 -1065.76931700973 -0.000000099957 -1065.76931705332 -0.000000043593 -1065.76931705624 -0.000000002922 -1065.76931705673 -0.000000000484 -1065.76931705676 -0.000000000033 -1065.76931705678 -0.000000000019 -1065.76931706 19 1.060483722606e+03 -6.663810271363e+03 2.446328177862e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591458. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 5.25D+02 1.11D+01. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.17D+02 2.16D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 2.73D-01 4.35D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.20D-04 6.66D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 84 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.68D-08 1.30D-05. 8 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.75D-12 8.91D-08. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 7.51D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 694 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.766 13.937 205.866 -5.189 -4.677 177.050 515.707 40.129 378.702 -14.593 -29.994 353.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6340.500S 2018-03-28T18:30:58.000+02:00 -18.72645 -14.03251 -14.02351 -14.01342 -13.98523 -13.95964 -13.94192 -10.00448 -9.99697 -9.97061 -9.96662 -9.95603 -9.94679 -9.93372 -9.93182 -9.92143 -9.92073 -9.92046 -9.91775 -9.91730 -9.89666 -9.88904 -9.87335 -9.87313 -0.94084 -0.92072 -0.85585 -0.85283 -0.83199 -0.79478 -0.77422 -0.76637 -0.71849 -0.70195 -0.69123 -0.68033 -0.67429 -0.64358 -0.61202 -0.58658 -0.58584 -0.57357 -0.56613 -0.55159 -0.54376 -0.51061 -0.48809 -0.48627 -0.48114 -0.45916 -0.45552 -0.44318 -0.43980 -0.42891 -0.41743 -0.40426 -0.39848 -0.39765 -0.39327 -0.38850 -0.38419 -0.38227 -0.38119 -0.37287 -0.35639 -0.34673 -0.34438 -0.34270 -0.33776 -0.33384 -0.32911 -0.32397 -0.32105 -0.31955 -0.31363 -0.31042 -0.30945 -0.30370 -0.29983 -0.29643 -0.24395 -0.23885 -0.23641 -0.21230 -0.20447 -0.19641 -0.18883 -0.17111 -0.15919 -0.05793 -0.05601 -0.02235 -0.01434 0.05823 0.06077 0.06644 0.07131 0.07367 0.08319 0.09076 0.09234 0.09313 0.09769 0.09887 0.10482 0.10904 0.12015 0.12344 0.12839 0.12987 0.13448 0.13696 0.14001 0.14368 0.14633 0.14823 0.15484 0.15786 0.16599 0.16820 0.16836 0.17098 0.17907 0.18069 0.18358 0.19136 0.19632 0.19913 0.20405 0.20760 0.21026 0.21555 0.22162 0.22593 0.22949 0.23129 0.23457 0.24717 0.25339 0.25826 0.26273 0.26801 0.27613 0.28004 0.28394 0.28920 0.29899 0.30390 0.30665 0.30943 0.31661 0.31961 0.32670 0.32873 0.33573 0.34622 0.34721 0.35199 0.35903 0.36835 0.37219 0.37376 0.37449 0.38139 0.38579 0.39475 0.39938 0.40762 0.41323 0.41873 0.42034 0.42936 0.43624 0.43901 0.44164 0.44592 0.45447 0.45961 0.46695 0.46919 0.47861 0.48851 0.49981 0.50457 0.50657 0.52158 0.52979 0.53393 0.54377 0.55868 0.56814 0.57373 0.58304 0.59941 0.60078 0.61343 0.62542 0.63126 0.64571 0.65452 0.67364 0.69643 0.69965 0.70261 0.71649 0.72831 0.74184 0.74607 0.77024 0.77932 0.78818 0.81613 0.83095 0.84852 0.85508 0.87278 0.87869 0.88432 0.90657 0.90996 0.91703 0.92917 0.93684 0.94439 0.95211 0.96085 0.96400 0.96879 0.98112 0.98452 0.99944 1.00900 1.02355 1.03141 1.04192 1.04560 1.06618 1.07845 1.08180 1.08854 1.09701 1.10722 1.11987 1.13008 1.14744 1.15016 1.16189 1.16521 1.17912 1.18626 1.20457 1.21331 1.23876 1.25671 1.28747 1.30502 1.33103 1.35503 1.37399 1.41131 1.41555 1.43942 1.47704 1.51697 1.52121 1.54084 1.57692 1.72806 22.31569 22.43256 22.47370 22.47810 22.50942 22.52944 22.54367 22.56708 22.57537 22.61583 22.62535 22.64192 22.66038 22.66725 22.66933 22.71332 22.77694 31.47447 31.49049 31.51100 31.57230 31.59508 31.59763 41.57817 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 N N N N N N 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 H H -0.292298 -0.306838 -0.098032 -0.119318 -0.175807 -0.633610 -0.614543 0.189119 0.314297 -0.686106 -0.706003 0.229515 0.514727 -0.352711 -0.336646 -0.677434 -0.451233 -0.390717 -0.025743 0.221328 -0.370927 -0.333680 -0.644481 -0.666363 0.234596 0.232625 0.210751 0.240575 0.202790 0.227145 0.258359 0.257918 0.263970 0.220437 0.234767 0.264133 0.231438 0.217649 0.257552 0.199985 0.333228 0.342049 0.212585 0.245151 0.216825 0.204398 0.252633 0.217759 0.314741 0.319442 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 O N N N N N N C C C C C C C C C C C C C C C C C -0.292298 -0.306838 -0.098032 -0.119318 -0.175807 0.041667 0.019640 0.189119 0.314297 -0.008133 -0.035492 0.229515 0.514727 -0.094352 -0.078727 -0.193028 -0.216466 -0.126584 -0.025743 0.221328 0.078159 0.123858 0.030080 0.008427 0.00000 -7.87367095e-01 1.96401339e-01 -1.04700275e+00 3.33766020e+02 1.39368619e+01 2.05865766e+02 -5.18941208e+00 -4.67665330e+00 1.77050216e+02 -3.7496 -0.0007 -0.0006 0.0002 2.6184 12.7218 17.8355 23.8033 25.0451 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 17.6821 23.7020 24.4995 39.9472 50.2418 56.4331 63.2927 90.9108 98.6962 106.4433 126.6671 142.1168 170.3390 191.4868 206.2839 209.1398 211.5797 232.3390 249.3854 263.1492 299.7668 306.5512 313.3760 321.0968 334.1504 356.4827 364.2089 368.7208 389.5648 410.0405 414.4538 430.3602 448.6582 484.6952 489.2977 493.0479 514.6413 518.5789 526.8359 536.4898 559.4616 564.2641 601.0164 636.3818 643.2130 671.8618 691.2723 708.9188 725.6668 756.6189 777.6447 783.7872 803.3538 814.7431 845.4863 857.0087 869.1620 906.6796 910.0145 932.4502 937.5570 948.0878 950.7843 969.8162 985.5931 990.2696 1011.9403 1026.0752 1051.8986 1068.4618 1080.5621 1098.9077 1103.1256 1104.5630 1119.5220 1128.8077 1130.2424 1182.4762 1187.6188 1190.8642 1205.9656 1212.3444 1241.2756 1265.1351 1273.1568 1283.1773 1299.3152 1303.0802 1337.2687 1354.6975 1362.1858 1366.3325 1384.0151 1385.2441 1390.2457 1403.1645 1405.9683 1418.4920 1449.3498 1449.7937 1453.6178 1459.0605 1465.1743 1467.3698 1469.0867 1471.0941 1475.2420 1477.8731 1482.9627 1489.8788 1499.2534 1530.0628 1565.6935 1568.7523 1580.4622 1602.6433 1613.3744 1616.6706 2980.6682 2983.7639 2985.7742 2988.9130 2994.5582 3006.4783 3015.0825 3061.8703 3069.0439 3070.5141 3080.9529 3085.1373 3087.3248 3092.1856 3095.8836 3101.4285 3103.4287 3108.7297 3118.0676 3127.6982 3151.4986 3157.2549 3553.3444 3567.9164 3708.6496 3730.5668 4.2014 4.1778 4.1600 4.0161 4.0349 3.6428 3.0084 5.1369 3.8141 3.5044 3.9001 2.5488 4.0217 5.3315 1.2495 1.1691 1.3122 2.5394 2.8600 1.0295 2.7161 2.6014 2.9701 2.7130 3.4654 2.7262 3.0744 1.2667 1.2083 2.3971 2.8032 3.3412 2.7926 2.8079 3.0201 2.4862 1.7519 2.4188 1.5928 2.4614 3.4215 3.5571 3.9631 6.6815 4.7009 7.6610 4.1716 3.5635 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