Gaussian 09 GINC-KIMIK2071 CBGUSER 000285268 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.2701999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,14,13,17,19,18,20,7,8,9,10,11,12,15,16,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s1;s2;s7s10;s8s9;s11;s12;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s1;s2;s9;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10658.inp" -scrdir="/scratch/" chk=000285268.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285268 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 5 11 29 6 12 30 4 5 7 6 8 9 10 13 27 14 28 14 31 13 32 15 33 34 16 35 36 37 38 17 19 18 20 21 39 22 40 23 41 24 42 25 43 26 44 25 45 26 46 47 48 1.4224 1.4863 1.0275 1.4224 1.4863 1.0275 1.416 1.4545 1.4298 1.4545 1.4298 1.3868 1.3868 1.3724 1.0888 1.3724 1.0888 1.4156 1.0884 1.4157 1.0884 1.5117 1.1166 1.1165 1.5117 1.1166 1.1165 1.0896 1.0896 1.4026 1.4017 1.4026 1.4017 1.3969 1.0908 1.3969 1.0908 1.3983 1.0884 1.3982 1.0884 1.3991 1.089 1.3991 1.089 1.398 1.0887 1.398 1.0887 1.0882 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 6 6 12 4 4 5 3 3 6 1 1 3 2 2 4 3 3 13 4 4 14 5 5 14 6 6 13 1 1 1 15 15 33 2 2 2 16 16 35 7 7 10 8 8 9 11 11 17 12 12 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 29 29 12 30 30 5 7 7 6 8 8 3 9 9 4 10 10 13 27 27 14 28 28 14 31 31 13 32 32 15 33 34 33 34 34 16 35 36 35 36 36 10 37 37 9 38 38 17 19 19 18 20 20 21 39 39 22 40 40 23 41 41 24 42 42 25 43 43 26 44 44 25 45 45 26 46 46 23 47 47 24 48 48 119.0913 114.0064 111.3637 119.0883 114.0033 111.3613 118.6579 119.5952 121.745 118.6577 119.5952 121.7451 118.7778 121.0864 119.9139 118.7766 121.0876 119.9139 120.6314 119.3541 120.0141 120.6313 119.3547 120.0136 120.3976 120.7961 118.7957 120.398 120.7964 118.7951 113.2215 110.1964 106.4412 110.1052 111.1438 105.3922 113.2187 110.1973 106.4409 110.1066 111.1453 105.3918 120.7898 120.7049 118.5052 120.7901 120.7043 118.5055 120.2056 120.0799 119.7145 120.2042 120.0809 119.7149 120.0513 119.9854 119.9622 120.0511 119.9855 119.9623 120.048 120.2685 119.6834 120.0477 120.2681 119.6841 120.1759 119.838 119.9861 120.1758 119.8378 119.9864 120.1635 119.8416 119.9948 120.1636 119.8419 119.9945 119.8464 120.0565 120.0971 119.8465 120.0567 120.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 11 11 29 29 5 5 5 29 29 29 12 12 30 30 6 6 6 30 30 30 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 1 1 3 3 2 2 4 4 3 3 27 27 4 4 28 28 5 5 31 31 6 6 32 32 1 1 33 33 34 34 2 2 35 35 36 36 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 15 15 39 39 16 16 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 46 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 3 9 3 9 15 33 34 15 33 34 4 10 4 10 16 35 36 16 35 36 6 8 6 8 1 9 1 9 13 27 13 27 2 10 2 10 14 28 14 28 14 31 14 31 13 32 13 32 10 37 10 37 9 38 9 38 8 38 8 38 7 37 7 37 17 19 17 19 17 19 18 20 18 20 18 20 21 39 21 39 23 41 23 41 22 40 22 40 24 42 24 42 25 43 25 43 26 44 26 44 25 45 25 45 26 46 26 46 23 47 23 47 24 48 24 48 21 47 21 47 22 48 22 48 -153.7787 31.6387 -19.0178 166.3996 84.3641 -39.4418 -153.2342 -51.4898 -175.2957 70.9118 -153.7859 31.6328 -19.0363 166.3824 84.3774 -39.4288 -153.221 -51.4652 -175.2714 70.9364 179.4238 -1.0728 -1.0723 178.4311 -173.1947 1.4529 7.3126 -178.0398 0.3055 -179.9332 179.7936 -0.4452 -173.1928 1.4537 7.3149 -178.0386 0.3065 -179.9324 179.7942 -0.4448 173.4703 -5.337 -1.0514 -179.8587 173.4676 -5.3396 -1.0527 -179.8599 0.1231 179.9793 -179.6366 0.2196 0.1226 179.979 -179.6368 0.2195 0.2628 -179.5967 179.0937 -0.7658 0.2635 -179.5958 179.0944 -0.765 -68.8056 111.2473 55.0502 -124.8969 171.4492 -8.4979 -68.838 111.2124 55.0179 -124.9317 171.4181 -8.5316 -179.8909 0.4908 0.0564 -179.5619 179.7505 -0.1584 -0.1969 179.8942 -179.8927 0.4898 0.0572 -179.5604 179.7524 -0.1561 -0.1975 179.894 0.1048 -179.8922 179.7232 -0.2738 0.1043 -179.8925 179.722 -0.2748 0.1769 -179.8628 -179.9137 0.0466 0.177 -179.8627 -179.914 0.0463 -0.1254 179.8958 179.8715 -0.1073 -0.1254 179.8958 179.8713 -0.1075 -0.0155 179.9632 -179.9758 0.003 -0.0153 179.9635 -179.9755 0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 16657 LenP2D= 51247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.48D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00215 0.00599 0.00667 0.00705 0.00939 0.01170 0.01460 0.01490 0.01523 0.01553 0.01652 0.01766 0.01854 0.01890 0.01972 0.01991 0.01995 0.02032 0.02072 0.02085 0.02089 0.02093 0.02098 0.02101 0.02105 0.02107 0.02110 0.02112 0.02113 0.02116 0.02118 0.02118 0.02125 0.02142 0.02168 0.02218 0.02259 0.02284 0.02372 0.02865 0.04601 0.04733 0.06314 0.06615 0.10105 0.10525 0.13608 0.13641 0.15035 0.15729 0.15960 0.15989 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16015 0.16022 0.16033 0.16069 0.16100 0.16191 0.21901 0.21999 0.22000 0.22000 0.22046 0.22060 0.22099 0.22559 0.23328 0.23480 0.23497 0.23699 0.24072 0.24170 0.24951 0.25019 0.25090 0.25539 0.27870 0.31206 0.31267 0.31919 0.32024 0.32106 0.32509 0.33678 0.34035 0.34341 0.34733 0.34855 0.34861 0.34928 0.34934 0.34947 0.34960 0.34972 0.34991 0.35000 0.35005 0.35024 0.35025 0.35079 0.35383 0.36046 0.36646 0.38161 0.39513 0.39755 0.41657 0.41686 0.41703 0.42031 0.42145 0.42185 0.42737 0.43169 0.43422 0.43555 0.44302 0.45408 0.45480 0.45576 0.45823 0.45872 0.45887 0.46049 0.46622 0.48798 0.49328 0.53672 0.56723 RFO step: Lambda=-4.09590903D-08. 1 2 3 0.00212104 0.00000168 0.00000000 0.00000109 0.00000059 0.00000059 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 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 D121 D122 D123 D124 2.64391 2.75838 1.91993 2.64391 2.75838 1.91994 2.73730 2.75558 2.71120 2.75558 2.71119 2.66492 2.66491 2.63984 2.07015 2.63984 2.07015 2.68295 2.06601 2.68296 2.06601 2.90510 2.09861 2.09287 2.90513 2.09860 2.09286 2.07062 2.07062 2.67230 2.67996 2.67231 2.67996 2.67237 2.06960 2.67237 2.06959 2.66902 2.07559 2.66901 2.07559 2.67142 2.07121 2.67141 2.07122 2.67406 2.07132 2.67407 2.07132 2.07080 2.07080 2.16805 2.06281 2.04838 2.16817 2.06278 2.04833 2.07415 2.08398 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0.00004 -0.00020 -0.00020 -0.00005 -0.00005 0.00018 0.00015 0.00000 -0.00003 -0.00019 -0.00019 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00002 0.00003 0.00004 -0.00003 -0.00002 0.00000 0.00002 2.64397 2.75834 1.91998 2.64396 2.75833 1.91999 2.73726 2.75555 2.71122 2.75556 2.71121 2.66490 2.66489 2.63986 2.07015 2.63986 2.07015 2.68299 2.06602 2.68300 2.06602 2.90519 2.09864 2.09285 2.90522 2.09861 2.09285 2.07063 2.07063 2.67226 2.68000 2.67227 2.68001 2.67244 2.06960 2.67244 2.06960 2.66899 2.07559 2.66898 2.07559 2.67138 2.07122 2.67138 2.07122 2.67411 2.07133 2.67412 2.07133 2.07080 2.07080 2.16814 2.06278 2.04846 2.16824 2.06278 2.04843 2.07415 2.08401 2.12502 2.07415 2.08401 2.12501 2.08487 2.10785 2.09046 2.08485 2.10787 2.09045 2.10143 2.12150 2.06024 2.10143 2.12149 2.06025 2.10170 2.09984 2.08129 2.10171 2.09985 2.08128 2.02717 1.91393 1.87493 1.89971 1.89002 1.84980 2.02718 1.91385 1.87497 1.89979 1.89001 1.84974 2.11445 2.09282 2.07588 2.11445 2.09282 2.07588 2.12532 2.08074 2.07692 2.12527 2.08078 2.07694 2.10234 2.07768 2.10311 2.10233 2.07768 2.10312 2.10626 2.08886 2.08807 2.10624 2.08885 2.08809 2.09983 2.08910 2.09424 2.09982 2.08912 2.09424 2.09511 2.09252 2.09556 2.09511 2.09252 2.09555 2.08589 2.09920 2.09809 2.08590 2.09919 2.09808 3.00295 -0.13322 -0.04241 3.10461 1.39052 -0.77166 -2.77442 -1.84658 2.27442 0.27166 3.00295 -0.13318 -0.04322 3.10384 1.39128 -0.77096 -2.77362 -1.84502 2.27593 0.27326 -3.12900 0.01775 0.01777 -3.11867 3.13912 -0.00784 -0.00777 3.12845 -0.01256 3.12418 3.13437 -0.01208 3.13919 -0.00781 -0.00768 3.12851 -0.01252 3.12416 3.13438 -0.01213 3.12858 -0.04191 -0.00757 3.10513 3.12846 -0.04199 -0.00765 3.10508 -0.00307 -3.13529 -3.13998 0.01099 -0.00306 -3.13532 -3.13991 0.01102 0.01330 -3.13754 -3.09970 0.03264 0.01337 -3.13751 -3.09966 0.03264 0.17953 -2.98372 2.34905 -0.81420 -1.93067 1.18926 0.17799 -2.98528 2.34748 -0.81579 -1.93227 1.18764 3.11393 -0.03911 -0.00605 3.12410 -3.11163 0.03029 0.00891 -3.13236 3.11389 -0.03901 -0.00608 3.12421 -3.11160 0.03025 0.00892 -3.13241 -0.00053 3.13599 -3.13051 0.00601 -0.00050 3.13603 -3.13063 0.00591 -0.00517 3.13988 3.13609 -0.00204 -0.00517 3.13984 3.13616 -0.00201 0.00434 3.14129 -3.13216 0.00478 0.00433 3.14130 -3.13219 0.00478 -0.00151 -3.13845 3.13662 -0.00033 -0.00151 -3.13848 3.13666 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.009379 0.002121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.680966e-08 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 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 5 11 29 6 12 30 4 5 7 6 8 9 10 13 27 14 28 14 31 13 32 15 33 34 16 35 36 37 38 17 19 18 20 21 39 22 40 23 41 24 42 25 43 26 44 25 45 26 46 47 48 1.3991 1.4597 1.016 1.3991 1.4597 1.016 1.4485 1.4582 1.4347 1.4582 1.4347 1.4102 1.4102 1.3969 1.0955 1.3969 1.0955 1.4198 1.0933 1.4198 1.0933 1.5373 1.1105 1.1075 1.5373 1.1105 1.1075 1.0957 1.0957 1.4141 1.4182 1.4141 1.4182 1.4142 1.0952 1.4142 1.0952 1.4124 1.0984 1.4124 1.0984 1.4137 1.096 1.4137 1.096 1.415 1.0961 1.4151 1.0961 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 6 6 12 4 4 5 3 3 6 1 1 3 2 2 4 3 3 13 4 4 14 5 5 14 6 6 13 1 1 1 15 15 33 2 2 2 16 16 35 7 7 10 8 8 9 11 11 17 12 12 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 29 29 12 30 30 5 7 7 6 8 8 3 9 9 4 10 10 13 27 27 14 28 28 14 31 31 13 32 32 15 33 34 33 34 34 16 35 36 35 36 36 10 37 37 9 38 38 17 19 19 18 20 20 21 39 39 22 40 40 23 41 41 24 42 42 25 43 43 26 44 44 25 45 45 26 46 46 23 47 47 24 48 48 124.2201 118.1904 117.3637 124.2273 118.1887 117.3609 118.8403 119.403 121.756 118.841 119.4036 121.7547 119.4581 120.7681 119.7731 119.455 120.7715 119.7727 120.4049 121.5578 118.0367 120.405 121.5571 118.0374 120.4194 120.3121 119.2481 120.4196 120.3129 119.2472 116.1419 109.6617 107.4254 108.8473 108.291 105.9883 116.1447 109.6588 107.4259 108.8538 108.2866 105.9852 121.1493 119.9085 118.9401 121.1492 119.9083 118.9403 121.7701 119.2204 118.9979 121.7681 119.2214 118.9989 120.4548 119.0388 120.5031 120.4544 119.0389 120.5035 120.6809 119.6826 119.6365 120.6801 119.6822 119.6377 120.3121 119.6989 119.9884 120.3117 119.6995 119.9882 120.0399 119.8904 120.0694 120.0398 119.8906 120.0693 119.5125 120.2722 120.2147 119.5132 120.2721 120.2142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 11 11 29 29 5 5 5 29 29 29 12 12 30 30 6 6 6 30 30 30 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 1 1 3 3 2 2 4 4 3 3 27 27 4 4 28 28 5 5 31 31 6 6 32 32 1 1 33 33 34 34 2 2 35 35 36 36 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 15 15 39 39 16 16 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 3 9 3 9 15 33 34 15 33 34 4 10 4 10 16 35 36 16 35 36 6 8 6 8 1 9 1 9 13 27 13 27 2 10 2 10 14 28 14 28 14 31 14 31 13 32 13 32 10 37 10 37 9 38 9 38 8 38 8 38 7 37 7 37 17 19 17 19 17 19 18 20 18 20 18 20 21 39 21 39 23 41 23 41 22 40 22 40 24 42 24 42 25 43 25 43 26 44 26 44 25 45 25 45 26 46 26 46 23 47 23 47 24 48 24 48 21 47 21 47 22 48 22 172.0159 -7.68 -2.3685 177.9356 79.6838 -44.1994 -158.9524 -105.8891 130.2277 15.4746 172.0147 -7.6656 -2.4035 177.9163 79.7808 -44.1108 -158.8589 -105.7586 130.3498 15.6016 -179.2922 1.0041 1.0063 -178.6974 179.868 -0.4331 -0.4379 179.261 -0.7148 179.0109 179.5927 -0.6816 179.8799 -0.4366 -0.4237 179.2598 -0.7169 179.0097 179.5883 -0.6851 179.254 -2.3998 -0.4409 177.9053 179.2388 -2.4105 -0.4404 177.9102 -0.1718 -179.6376 -179.907 0.6272 -0.1666 -179.635 -179.9026 0.6289 0.7566 -179.7699 -177.6071 1.8664 0.7605 -179.7686 -177.6076 1.8633 10.3643 -170.8858 134.6677 -46.5824 -110.5377 68.2122 10.2732 -170.9793 134.5802 -46.6723 -110.628 68.1195 178.4038 -2.252 -0.3488 178.9954 -178.2717 1.747 0.5132 -179.4681 178.4023 -2.2437 -0.3479 179.006 -178.271 1.7444 0.5115 -179.4731 -0.029 179.681 -179.3636 0.3464 -0.0284 179.6827 -179.3728 0.3383 -0.2986 179.9026 179.6826 -0.1161 -0.2977 179.9005 179.6869 -0.1149 0.2481 179.982 -179.4611 0.2728 0.2467 179.9827 -179.4635 0.2725 -0.0851 -179.8192 179.7132 -0.0208 -0.0845 -179.8207 179.7169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2701999999998 AuxInfo=1/0/N:25,26,21,23,22,24,14,13,17,19,18,20,7,8,9,10,11,12,15,16,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s1;s2;s7s10;s8s9;s11;s12;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s1;s2;s9;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.196381 0.000000 2.475968 3.757295 0.000000 3.757288 2.475971 1.416009 0.000000 1.422358 4.942357 1.454458 2.468996 0.000000 4.942359 1.422375 2.468999 1.454465 3.797047 0.000000 2.895879 4.237954 1.429757 2.459474 2.519503 2.819941 0.000000 4.237939 2.895869 2.459469 1.429751 2.819939 2.519505 3.765654 0.000000 2.446045 5.128822 2.459742 2.825587 1.386770 4.279950 3.774192 2.424180 0.000000 5.128824 2.446065 2.825584 2.459739 4.279940 1.386760 2.424179 3.774183 5.105107 0.000000 1.486302 7.431758 3.791823 4.957022 2.507572 6.235281 4.282647 5.164274 2.942172 6.503360 0.000000 7.431762 1.486315 4.957028 3.791840 6.235296 2.507559 5.164259 4.282686 6.503399 2.942124 8.674737 0.000000 4.266971 3.739203 2.434595 2.828796 3.771258 2.431857 1.372408 4.258177 4.894128 1.415655 5.649978 4.348365 0.000000 3.739178 4.266966 2.828791 2.434593 2.431855 3.771266 4.258179 1.372414 1.415648 4.894123 4.348396 5.650028 5.084352 0.000000 2.503211 7.882537 4.352540 5.482755 3.290915 6.665539 4.690201 5.741786 3.738716 6.849885 1.511683 8.981413 5.967415 5.011722 0.000000 7.882677 2.503178 5.482884 4.352629 6.665672 3.290968 5.741936 4.690252 6.850008 3.738790 8.981536 1.511679 5.011855 5.967497 9.057601 0.000000 3.161761 7.396230 4.271160 5.144944 3.375237 6.292854 4.782321 5.266703 3.586077 6.608889 2.527046 8.410198 5.935752 4.593308 1.402608 8.282560 0.000000 7.396810 3.161967 5.145486 4.271663 6.293453 3.375574 5.267170 4.782837 6.609520 3.586294 8.410766 2.527023 4.593632 5.936340 8.282992 1.402607 7.443920 0.000000 3.518352 9.059487 5.474564 6.695994 4.534962 7.778564 5.532061 7.080728 5.110652 7.781561 2.524636 10.085975 6.745190 6.402176 1.401653 10.141051 2.425061 9.268159 0.000000 9.059320 3.518064 6.695843 5.474324 7.778357 4.534798 7.080712 5.531665 7.781258 5.110664 10.085772 2.524646 6.402242 6.744796 10.140750 1.401655 9.267457 2.425066 11.265206 0.000000 4.447543 8.195878 5.340350 6.132703 4.651445 7.127918 5.683787 6.295011 4.881118 7.350506 3.810910 9.046275 6.686276 5.735414 2.425083 8.716238 1.396912 7.716112 2.796928 9.645083 0.000000 8.196483 4.447656 6.133225 5.340777 7.128511 4.651709 6.295509 5.684200 7.351107 4.881340 9.046872 3.810894 5.735780 6.686789 8.716718 2.425082 7.716205 1.396915 9.645807 2.796933 7.760260 0.000000 4.709086 9.722691 6.344471 7.481338 5.550787 8.468241 6.329048 7.874430 6.088715 8.421172 3.810381 10.621569 7.415650 7.263769 2.425377 10.497101 2.797051 9.487068 1.398252 11.576253 2.420525 9.679487 0.000000 9.722599 4.708834 7.481253 6.344279 8.468100 5.550663 7.874496 6.328678 8.420916 6.088770 10.621431 3.810381 7.263907 7.415279 10.496864 2.425371 9.486455 2.797053 11.576291 1.398249 9.678837 2.420528 11.732449 0.000000 5.089086 9.333818 6.289270 7.238150 5.601198 8.179027 6.397824 7.535865 5.996390 8.227126 4.314256 10.144573 7.390661 6.982264 2.802576 9.838339 2.423566 8.766737 2.423655 10.821868 1.399106 8.792693 1.398042 10.840867 0.000000 9.334069 5.089001 7.238354 6.289362 8.179238 5.601251 7.536150 6.397812 8.227276 5.996531 10.144796 4.314246 6.982527 7.390701 9.838455 2.802571 8.766486 2.423565 10.822232 2.423656 8.792375 1.399104 10.841177 1.398045 9.882136 0.000000 2.546939 5.326111 2.180841 3.441579 2.743912 3.908740 1.088843 4.637005 4.121735 3.411703 3.838347 6.227626 2.136365 4.894765 4.204687 6.766716 4.557451 6.191915 4.837674 8.113899 5.435078 7.133728 5.674427 8.852032 5.940375 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4.970111 1.458191 2.502451 0.000000 4.970157 1.399099 2.502459 1.458190 3.831286 0.000000 2.901354 4.255588 1.434706 2.489409 2.527218 2.856506 0.000000 4.255584 2.901258 2.489412 1.434701 2.856500 2.527197 3.796323 0.000000 2.442304 5.160300 2.481384 2.857544 1.410214 4.315589 3.802840 2.453362 0.000000 5.160372 2.442341 2.857549 2.481375 4.315594 1.410211 2.453365 3.802817 5.152406 0.000000 1.459672 7.492569 3.838050 5.026050 2.526877 6.316793 4.350472 5.216722 2.945856 6.598643 0.000000 7.492685 1.459673 5.026130 3.838071 6.316826 2.526962 5.216871 4.350373 6.598605 2.946060 8.820275 0.000000 4.297982 3.739075 2.457340 2.853472 3.799972 2.455995 1.396944 4.287882 4.938634 1.419760 5.746922 4.363663 0.000000 3.739050 4.297887 2.853480 2.457336 2.455994 3.799957 4.287895 1.396944 1.419757 4.938622 4.363464 5.746823 5.124725 0.000000 2.543881 8.177442 4.696320 5.750011 3.349603 7.081938 5.314689 5.752591 3.413045 7.461051 1.537310 9.555498 6.685121 4.750460 0.000000 8.178694 2.543936 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4.348299 6.708706 5.882999 7.918704 4.805183 6.624676 6.487477 8.332196 4.725508 10.226831 3.876205 5.723619 7.688982 10.539153 2.454953 9.721652 1.414158 11.864993 2.818506 10.369450 0.000000 5.000742 10.261715 7.028417 7.920309 5.663113 9.288852 7.727818 7.660845 5.351908 9.780629 3.857679 11.679249 9.074357 6.479031 2.459700 12.238483 2.824492 11.595013 1.412383 13.593472 2.443690 12.404832 0.000000 10.264485 5.000857 7.922704 7.029715 9.290890 5.664719 7.664558 7.727749 9.781574 5.355401 11.681738 3.857696 6.483408 9.074305 12.239945 2.459689 11.596493 2.824497 13.594137 1.412379 12.405469 2.443702 14.293517 0.000000 5.211727 10.024927 6.978089 7.800105 5.751092 9.090857 7.648369 7.575497 5.489877 9.567626 4.381150 11.413154 8.913676 6.506872 2.844403 11.811368 2.452800 11.029232 2.449121 13.159620 1.413653 11.716340 1.415050 13.743902 0.000000 10.027596 5.211740 7.802410 6.979238 9.092784 5.752556 7.579201 7.648079 9.568382 5.493270 11.415518 4.381151 6.511249 8.913376 11.812787 2.844386 11.030686 2.452791 13.160282 2.449123 11.716989 1.413650 13.743938 1.415056 13.075436 0.000000 2.601357 5.350045 2.214398 3.494764 2.792377 3.951081 1.095476 4.698135 4.192699 3.429827 3.949686 6.276490 2.142459 4.960641 4.967159 6.754756 4.938151 6.594325 6.313628 7.767314 6.253202 7.482177 7.388789 8.537411 7.367026 8.412528 0.000000 5.350039 2.601219 3.494759 2.214385 3.951075 2.792332 4.698121 1.095475 3.429829 4.192652 6.276333 3.949491 4.960606 2.142467 6.752798 4.966419 6.592336 4.937055 7.764114 6.312823 7.478925 6.251844 8.533201 7.387676 8.408292 7.365672 5.668490 0.000000 1.015985 6.372482 2.623371 4.060677 2.081516 5.032649 2.509392 4.820171 3.346832 4.938986 2.127476 7.534375 3.858876 4.534899 3.190812 8.126491 3.443208 7.845469 4.483874 9.276144 4.830053 8.772098 5.620324 10.075228 5.766607 9.849969 1.871548 5.907005 0.000000 6.372399 1.015989 4.060605 2.623293 5.032537 2.081501 4.820130 2.509246 4.938846 3.346845 7.534154 2.127451 4.534890 3.858719 8.124792 3.189987 7.843795 3.442044 9.273370 4.483002 8.769351 4.828685 10.071604 5.619160 9.846350 5.765231 5.906964 1.871369 6.680964 0.000000 2.690540 6.223230 3.477864 3.950094 2.177216 5.408088 4.698612 3.432477 1.093286 6.223102 2.609568 7.668744 5.920820 2.174344 2.796924 8.526224 3.234226 8.199464 3.538114 9.895371 4.217881 9.313763 4.458295 10.838813 4.749919 10.581034 4.913393 4.310688 3.698385 5.940026 0.000000 6.223300 2.690619 3.950097 3.477861 5.408092 2.177220 3.432470 4.698596 6.223103 1.093284 7.668787 2.609852 2.174335 5.920810 8.525925 2.799486 8.199435 3.236582 9.894662 3.541764 9.313518 4.221123 10.837989 4.462535 10.580420 4.753974 4.310671 4.913350 5.940168 3.698448 7.300052 0.000000 2.110631 7.548974 4.111003 5.121436 2.749997 6.472096 4.817888 5.100954 2.783087 6.901595 1.110535 8.900045 6.183357 4.114408 2.167866 9.785124 3.361450 9.566656 2.747373 11.060108 4.548552 10.659151 4.116173 12.019998 4.855495 11.840845 4.562615 6.100117 2.901393 7.493644 2.275121 7.983348 0.000000 2.079762 8.250237 4.508578 5.811426 3.373955 7.001586 4.722481 6.158572 3.989792 7.100566 1.107498 9.512021 6.086803 5.395241 2.158369 10.228936 3.217471 9.941424 2.883310 11.430153 4.429075 10.902031 4.192060 12.277769 4.825074 12.038215 4.090887 7.233513 2.278800 8.382390 3.694251 8.132847 1.771265 0.000000 7.548684 2.110592 5.121055 4.110804 6.471830 2.749597 5.100289 4.817997 6.901549 2.782168 8.899774 1.110530 4.113502 6.183490 9.783911 2.167963 9.565496 3.361108 11.058202 2.748055 10.657342 4.548366 12.017578 4.116696 11.838469 4.855652 6.099413 4.562900 7.493243 2.901869 7.983340 2.273861 8.966189 9.492247 0.000000 8.249926 2.079768 5.811127 4.508324 7.001242 3.373795 6.158277 4.722213 7.100224 3.989637 9.511548 1.107495 5.395000 6.086497 10.227455 2.158324 9.940334 3.217990 11.427598 2.882595 10.900172 4.429418 12.274636 4.191530 12.035397 4.824982 7.233194 4.090654 8.382147 2.279015 8.132510 3.694231 9.491988 10.254200 1.771222 0.000000 4.949947 4.612614 3.451013 3.949147 4.687096 3.439106 2.162984 5.383589 5.916800 2.172992 6.360876 4.993007 1.095726 6.195675 7.322699 5.196992 7.099070 5.266887 8.702331 5.899052 8.308144 6.022276 9.715160 6.585961 9.544381 6.645406 2.458286 6.039731 4.323856 5.485063 6.851081 2.484331 6.877077 6.540374 4.600421 6.057525 0.000000 4.612580 4.949835 3.949156 3.451008 3.439108 4.687076 5.383603 2.162983 2.172993 5.916783 4.992779 6.360724 6.195673 1.095727 5.194412 7.322169 5.264189 7.098150 5.894920 8.701803 6.018011 8.306960 6.580535 9.714337 6.639934 9.543261 6.039768 2.458297 5.485061 4.323684 2.484349 6.851065 4.601484 6.057754 6.877350 6.540078 7.274000 0.000000 2.552151 7.033925 3.834047 4.808750 2.955042 5.941722 4.316072 5.049120 3.359012 6.221415 2.777561 8.335558 5.511867 4.433240 2.168566 8.673873 1.095185 7.968264 3.429907 9.964829 2.184386 8.701332 3.919606 10.563755 3.447345 9.991494 4.115305 6.017647 2.910735 7.084084 3.317747 7.208208 3.651725 3.438464 8.667068 9.100260 6.131562 5.080468 0.000000 7.034197 2.551898 4.809033 3.833946 5.941824 2.955149 5.049874 4.315391 6.221102 3.359851 8.335634 2.777532 4.434285 5.511175 8.673022 2.168566 7.967528 1.095181 9.963214 3.429918 8.699857 2.184386 10.561587 3.919608 9.989370 3.447337 6.018495 4.114250 7.084785 2.909670 7.207834 3.318834 8.667633 9.100389 3.651077 3.439326 5.081767 6.130603 7.003335 0.000000 4.171607 9.830939 6.407444 7.397523 4.976300 8.792375 7.071918 7.205808 4.753558 9.241610 2.740292 11.231997 8.467777 6.013139 2.181809 12.004055 3.436647 11.597546 1.098357 13.324904 3.916827 12.573056 2.176106 14.184754 3.441969 13.839893 6.672759 8.140699 4.816660 9.687655 3.841782 10.325783 2.597015 2.871980 11.402902 11.811220 9.095582 6.201282 4.337277 10.619945 0.000000 9.833155 4.171833 7.399460 6.408626 8.794052 4.977724 7.208623 7.072122 9.242544 4.756316 11.233999 2.740317 6.016406 8.468017 12.004948 2.181806 11.598475 3.436657 13.324936 1.098356 12.573124 3.916843 14.184101 2.176115 13.839245 3.441980 8.143819 6.672176 9.690410 4.816042 10.326644 3.845112 11.404829 11.814016 2.598154 2.870736 6.205185 9.095287 10.621599 4.337279 13.765996 0.000000 4.978385 8.895922 6.180998 6.902047 5.294638 7.997380 6.730733 6.852275 5.256700 8.386065 4.753779 10.189601 7.811514 6.094103 3.444345 10.350694 2.176463 9.414914 3.914493 11.653258 1.096039 9.935929 3.438530 12.081801 2.179127 11.288776 6.559953 7.640937 5.369416 8.802541 4.905052 9.303168 5.481556 5.318557 10.691015 10.877430 8.403117 6.399851 2.513104 8.405853 5.012823 12.433338 0.000000 8.897734 4.978263 6.903646 6.181632 7.998636 5.295556 6.855045 6.730118 8.386294 5.259159 10.191108 4.753780 6.097399 7.810838 10.351375 3.444349 9.415670 2.176470 11.653238 3.914511 9.935948 1.096040 12.081222 3.438540 11.288179 2.179123 7.644126 6.558477 8.805240 5.368006 9.303248 4.907920 10.692788 10.879011 5.481217 5.319104 6.403968 8.401728 8.407265 2.513118 12.433294 5.012840 9.404716 0.000000 5.969144 11.239134 8.033453 8.900992 6.635915 10.293484 8.755234 8.566298 6.239017 10.817349 4.726418 12.669475 10.115125 7.323558 3.450092 13.268262 3.920572 12.638545 2.176977 14.632271 3.438918 13.461350 1.096096 15.351487 2.181301 14.807660 8.401172 9.404820 6.596316 11.007595 5.271394 11.882984 4.835678 4.963742 13.007260 13.229520 10.756999 7.321274 5.015661 11.596392 2.501752 15.208409 4.347304 13.133770 0.000000 11.242363 5.969306 8.903711 8.034943 10.295853 6.637682 8.570470 8.755262 10.818516 6.242765 12.672437 4.726445 7.328386 10.115183 13.270178 3.450084 12.640444 3.920576 14.633401 2.176975 13.462395 3.438925 15.351934 1.096095 14.808045 2.181305 9.409607 8.400066 11.011758 6.595178 11.884032 5.275836 13.010050 13.233260 4.836405 4.962986 7.327322 10.756208 11.598952 5.015663 15.209546 2.501771 13.134729 4.347306 16.413410 0.000000 6.280739 10.851452 7.953904 8.709133 6.768042 9.973099 8.629032 8.429347 6.447769 10.471934 5.476920 12.229592 9.856527 7.366518 3.940222 12.560067 3.446478 11.702544 3.443126 13.908070 2.181989 12.314850 2.182632 14.430424 1.095820 13.687970 8.365826 9.201761 6.815911 10.638101 5.705607 11.461571 5.930175 5.897103 12.710678 12.831690 10.480303 7.415399 4.354659 10.655828 4.347502 14.631418 2.513899 11.811960 2.515710 15.498343 0.000000 10.854518 6.280752 8.711706 7.955161 9.975291 6.769592 8.433495 8.628717 10.472799 6.451367 12.232351 5.476922 7.371335 9.856195 12.561929 3.940206 11.704426 3.446471 13.909219 3.443124 12.315954 2.181985 14.430963 2.182632 13.688455 1.095821 9.206584 8.364348 10.642257 6.814452 11.462282 5.709810 12.713397 12.834911 5.930343 5.897004 7.421505 10.479041 10.658333 4.354655 14.632563 4.347511 11.812993 2.513891 15.498479 2.515706 14.249595 0.000000 0.5039055 0.0741811 0.0716738 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 15818 LenP2D= 48563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.69D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 278 279 279 279 280 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1035.45774191834 -1035.59898124359 -0.141239325251 -1035.80655034522 -0.207569101636 -1035.81511404397 -0.008563698750 -1035.83821494201 -0.023100898031 -1035.83861384181 -0.000398899803 -1035.83865149838 -0.000037656576 -1035.83865888084 -0.000007382457 -1035.83860998045 0.000048900389 -1035.83862384469 -0.000013864236 -1035.83862250894 0.000001335753 -1035.83862421118 -0.000001702241 -1035.83862422627 -0.000000015091 -1035.83862422662 -0.000000000357 -1035.83862422676 -0.000000000134 -1035.83862422675 0.000000000008 -1035.83862423 16 1.031287049007e+03 -6.542937643391e+03 2.407262342355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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. -1.04217669e-04 1.99125652e-03 -7.42191115e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006757733 0.007063923 -0.012392798 -0.006767452 -0.006994182 -0.012432824 -0.015405827 -0.003206943 -0.000957986 0.015405338 0.003207539 -0.000944037 -0.009684555 -0.020697218 0.008573376 0.009683317 0.020662235 0.008693111 -0.017613674 0.010871950 0.001134902 0.017614264 -0.010870833 0.001073563 0.002009176 0.012140748 -0.000054298 -0.002010382 -0.012152033 -0.000119795 -0.008618195 0.003805109 0.017038105 0.008625125 -0.003898440 0.017012365 0.011424354 -0.011977248 -0.001025502 -0.011419805 0.011983297 -0.000954240 -0.002161175 0.002044193 0.012108762 0.002154374 -0.002118384 0.012097104 0.007935454 0.005281677 -0.001067827 -0.007930580 -0.005278462 -0.001100191 -0.003915503 -0.002249749 0.002106395 0.003912296 0.002237979 0.002120070 0.007423830 0.003306094 -0.006076942 -0.007424187 -0.003276642 -0.006094943 -0.008605398 -0.006206713 -0.003575933 0.008601664 0.006228519 -0.003543845 -0.002174378 -0.002137648 -0.010131826 0.002180404 0.002198983 -0.010119048 -0.001679499 -0.005197060 0.000184300 0.001679751 0.005194206 0.000213782 -0.000743320 0.002985328 0.003318677 0.000743342 -0.003009735 0.003301756 -0.001110610 0.002671151 0.000776933 0.001109986 -0.002673209 0.000759452 0.000557559 -0.010209123 0.000647371 0.002748171 0.001621378 -0.006005460 -0.000557859 0.010207306 0.000704920 -0.002744316 -0.001583585 -0.006013326 -0.001191591 -0.003911469 -0.000250505 0.001191179 0.003912428 -0.000230348 0.001964207 0.001448847 0.000997970 -0.001962087 -0.001456568 0.000991556 -0.003370834 -0.001270180 0.004744454 0.003370362 0.001245342 0.004750892 0.002911111 0.001688127 -0.003282957 -0.002909811 -0.001671228 -0.003292004 -0.003972248 -0.002590135 -0.001758629 0.003971488 0.002601558 -0.001744107 -0.001006463 -0.000921008 -0.005093114 0.001005263 0.000949878 -0.005087330 0.020697218 0.006756427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1035.85604067783 -1035.85682255670 -0.000781878875 -1035.85682376360 -0.000001206904 -1035.85682510917 -0.000001345570 -1035.85690650646 -0.000081397284 -1035.85691935836 -0.000012851904 -1035.85691877677 0.000000581589 -1035.85691948294 -0.000000706162 -1035.85691949171 -0.000000008776 -1035.85691949205 -0.000000000338 -1035.85691949217 -0.000000000124 -1035.85691949224 -0.000000000066 -1035.85691949 12 1.030341676150e+03 -6.428940235321e+03 2.351001340621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 V V V V V V -14.010714 -14.010711 -9.940842 -9.940839 -9.939814 -9.939794 -9.912903 -9.912902 -9.905279 -9.905098 -9.905097 -9.905054 -9.903609 -9.903607 -9.903114 -9.903114 -9.902648 -9.902646 -9.898787 -9.898787 -9.892777 -9.892770 -9.887730 -9.887722 -9.884478 -9.884464 -0.857295 -0.854871 -0.777357 -0.773292 -0.765184 -0.728190 -0.704399 -0.693219 -0.671395 -0.670579 -0.667637 -0.660520 -0.642303 -0.612655 -0.611472 -0.559896 -0.550504 -0.544183 -0.540462 -0.534186 -0.520913 -0.515589 -0.491709 -0.467471 -0.460846 -0.459453 -0.451196 -0.432240 -0.429927 -0.413550 -0.408352 -0.406791 -0.401020 -0.385400 -0.383536 -0.377982 -0.377512 -0.373041 -0.370328 -0.367965 -0.366644 -0.363000 -0.357077 -0.342397 -0.335510 -0.326596 -0.315459 -0.313913 -0.308371 -0.304029 -0.297566 -0.297548 -0.293943 -0.290852 -0.283259 -0.263315 -0.242636 -0.223369 -0.223132 -0.216853 -0.216345 -0.207117 -0.175653 -0.147482 -0.043748 -0.038154 -0.037024 -0.032558 -0.032527 -0.024939 0.021040 0.051408 0.051862 0.066121 0.093268 0.095884 0.096625 0.098243 0.102529 0.106549 0.114980 0.115937 0.130026 0.133000 0.134305 0.135568 0.139268 0.145479 0.147021 0.155047 0.155194 0.156130 0.160007 0.165023 0.167929 0.168502 0.179227 0.187540 0.196505 0.200138 0.202947 0.206283 0.209369 0.215407 0.226015 0.233657 0.235046 0.238221 0.243533 0.261229 0.263355 0.265540 0.266968 0.270342 0.275628 0.276944 0.278728 0.285643 0.292428 0.295392 0.303414 0.307648 0.308544 0.321474 0.325680 0.327563 0.332829 0.333115 0.344162 0.345199 0.348644 0.350141 0.356434 0.360079 0.362626 0.366581 0.371410 0.372907 0.375026 0.376849 0.379176 0.384834 0.388449 0.389451 0.390602 0.399066 0.401603 0.403353 0.407112 0.409389 0.413352 0.417014 0.421172 0.424838 0.426111 0.426152 0.429634 0.434109 0.438602 0.444548 0.446236 0.452916 0.459877 0.466560 0.489277 0.492728 0.496291 0.500546 0.511802 0.513381 0.535103 0.535875 0.552574 0.553433 0.564381 0.576744 0.588937 0.597411 0.609231 0.615135 0.617663 0.622106 0.628473 0.634487 0.640757 0.644758 0.648003 0.660326 0.664561 0.664639 0.678220 0.683365 0.697220 0.726598 0.742845 0.752322 0.755367 0.756076 0.759333 0.801238 0.803791 0.829893 0.843651 0.862537 0.886322 0.888706 0.907720 0.911270 0.925607 0.930876 0.934809 0.938345 0.959613 0.964694 0.968656 0.973776 0.986133 0.993642 1.000046 1.018272 1.021870 1.025343 1.039243 1.044072 1.082499 1.085485 1.089837 1.104827 1.126291 1.134878 1.135442 1.164566 1.174184 1.196217 1.209600 1.227493 1.255464 1.256493 1.274759 1.281130 1.314247 1.330695 1.335969 1.350354 1.359987 1.438222 1.462568 1.492681 1.497509 1.504340 1.560334 1.623526 22.281744 22.309916 22.320844 22.512368 22.535889 22.536280 22.558014 22.558338 22.593395 22.605766 22.612673 22.625459 22.640824 22.664530 22.665372 22.676086 22.682232 22.683738 22.734488 22.736383 22.780139 22.780969 22.792986 22.814725 31.549249 31.566651 22.045995 22.046257 15.957970 15.957975 15.954793 15.956644 15.955569 15.955573 15.953538 15.956037 15.956079 15.953737 15.955081 15.955083 15.955938 15.955955 15.956341 15.956342 15.954802 15.954804 15.955144 15.955574 15.954054 15.954895 15.953860 15.954769 1.798303 1.822611 1.488816 1.500708 1.551010 1.522658 1.553325 1.589924 1.615718 1.606382 1.684258 1.622215 1.656222 1.546983 1.612700 1.472451 1.466944 1.437357 1.481349 1.504103 1.490107 1.468296 1.241066 1.185296 1.023730 1.375017 1.261726 1.234806 1.402889 1.275103 1.314314 1.349642 1.352687 1.386937 1.315088 1.207133 1.234707 1.223331 1.290080 1.220250 1.224320 1.363915 1.450449 1.011473 1.350358 1.329974 1.076209 0.998119 1.259576 1.414744 1.376615 1.370450 1.464051 1.268034 1.510497 1.079083 1.421227 1.126616 1.129918 1.171564 1.177292 1.186336 1.560700 1.440267 1.470664 1.370322 1.359091 1.398874 1.398078 1.437476 1.582162 1.306365 1.316417 1.615161 1.447315 1.575302 1.332540 1.201470 1.283555 1.306813 1.169217 1.376371 1.288878 1.066957 1.364251 1.188266 1.176799 1.262315 1.206039 1.137180 1.271237 1.802793 1.280468 1.245895 1.403770 1.491207 1.242747 1.446007 1.408092 1.296445 1.344543 1.281615 0.977828 1.133234 1.143553 1.226473 1.453471 1.088617 1.394389 1.186034 1.740444 1.282323 1.277678 1.425328 1.424842 1.462905 1.644333 1.417754 1.366180 1.479050 1.896168 1.339326 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.15903 0.83127 0.80544 0.74387 0.93696 0.97341 1.22335 0.09863 0.16011 0.49481 1.15903 0.83127 0.80543 0.74387 0.93696 0.97329 1.22348 0.09866 0.16001 0.49497 1.17429 0.81380 0.74497 0.49528 0.89642 0.91652 0.80531 -0.16175 -0.17005 0.22376 1.17429 0.81380 0.74497 0.49529 0.89641 0.91652 0.80532 -0.16173 -0.16993 0.22364 1.17439 0.81389 0.76300 0.33875 0.87303 0.90743 0.78783 -0.12946 -0.02790 0.20763 1.17439 0.81389 0.76301 0.33874 0.87303 0.90741 0.78784 -0.12957 -0.02785 0.20751 1.17430 0.81408 0.74232 0.53769 0.92194 0.90674 0.80786 0.17337 0.07033 0.28617 1.17430 0.81408 0.74232 0.53770 0.92194 0.90674 0.80786 0.17337 0.07040 0.28609 1.17428 0.81412 0.74427 0.52959 0.93456 0.89778 0.81425 0.14863 0.06583 0.27612 1.17428 0.81412 0.74427 0.52960 0.93453 0.89779 0.81427 0.14873 0.06582 0.27622 1.17427 0.81421 0.72716 0.68337 0.79235 0.94653 0.91424 0.10204 0.23859 0.15712 1.17427 0.81421 0.72715 0.68346 0.79233 0.94672 0.91408 0.10202 0.23880 0.15677 1.17440 0.81408 0.75091 0.54448 0.91824 0.93509 0.75499 -0.00385 0.14870 0.24884 1.17440 0.81408 0.75091 0.54451 0.91825 0.93508 0.75499 -0.00383 0.14876 0.24881 1.17443 0.81400 0.75918 0.38414 0.88797 0.78549 0.89942 -0.11110 0.12748 -0.14833 1.17443 0.81400 0.75919 0.38416 0.88814 0.78513 0.89957 -0.11165 0.12835 -0.14858 1.17439 0.81405 0.75199 0.55403 0.92033 0.78898 0.90394 0.20094 0.24166 0.03205 1.17439 0.81405 0.75199 0.55407 0.92055 0.78853 0.90416 0.20096 0.24212 0.03164 1.17438 0.81409 0.74949 0.55244 0.89143 0.79616 0.92821 0.09676 0.20699 0.17511 1.17438 0.81409 0.74949 0.55240 0.89162 0.79580 0.92839 0.09639 0.20776 0.17455 1.17442 0.81413 0.75559 0.52449 0.89059 0.77982 0.93084 0.02900 0.19596 0.13871 1.17442 0.81413 0.75559 0.52448 0.89079 0.77940 0.93105 0.02867 0.19671 0.13831 1.17442 0.81416 0.75557 0.52073 0.90700 0.78612 0.90880 0.16636 0.22587 -0.03526 1.17442 0.81416 0.75557 0.52073 0.90724 0.78567 0.90900 0.16624 0.22640 -0.03564 1.17442 0.81418 0.75508 0.53173 0.89125 0.78897 0.92271 0.06105 0.21678 0.08659 1.17442 0.81418 0.75508 0.53170 0.89146 0.78846 0.92301 0.06077 0.21688 0.08678 0.52183 0.28878 0.52183 0.28879 0.50097 0.20255 0.50097 0.20254 0.51664 0.23701 0.51665 0.23708 0.51063 0.25752 0.51242 0.25468 0.51063 0.25751 0.51243 0.25467 0.51746 0.26446 0.51746 0.26446 0.51406 0.22110 0.51406 0.22111 0.51614 0.25711 0.51614 0.25711 0.51613 0.25790 0.51613 0.25790 0.51640 0.25933 0.51640 0.25933 0.51603 0.25657 0.51603 0.25657 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 N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.426875 -0.426976 0.261456 0.261413 0.291420 0.291607 -0.434809 -0.434794 -0.399444 -0.399632 -0.549880 -0.549815 -0.285879 -0.285958 0.427331 0.427256 -0.382345 -0.382447 -0.385070 -0.384870 -0.233554 -0.233574 -0.223768 -0.223791 -0.242754 -0.242732 0.189387 0.189381 0.296471 0.296483 0.246354 0.246277 0.231847 0.232897 0.231867 0.232900 0.218079 0.218085 0.264837 0.264828 0.226751 0.226745 0.225975 0.225976 0.224271 0.224270 0.227403 0.227402 0.00000 -1.72649823e-04 -4.03600347e-04 1.80267456e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -0.0010 0.4582 0.4582 -127.5117 -145.5843 -149.1058 0.9279 -0.0028 -0.0002 13.2222 -4.8503 -8.3719 0.9279 -0.0028 -0.0002 0.1757 -0.1122 -65.5355 -0.2602 -0.0247 40.4488 0.1552 0.2445 13.6402 29.0297 -15996.0851 -1271.1371 -1797.7138 114.4891 0.8610 834.9800 1.5019 2.4145 0.8662 -3126.7763 -2917.0884 -562.3435 -0.5032 1.7759 180.0472 0 -1035.8569195 7.203E-9 1.43E-5 9.8304095,-3.6061096,-6.2242999,0.6898635,-0.0020753,-0.0001132 C01 [X(C24H22N2)] -0.0001726 -0.0004036 0.1802675 @ -0.000033600 -0.000006262 0.000017922 0.000037268 -0.000006103 0.000016200 0.000000331 0.000013916 -0.000002728 -0.000003487 -0.000014690 -0.000005131 0.000042457 0.000025861 -0.000010416 -0.000035196 -0.000026007 0.000009781 -0.000002908 -0.000024206 0.000007049 -0.000000561 0.000024520 0.000001424 -0.000014275 -0.000022437 0.000002064 0.000015242 0.000027860 -0.000005403 0.000023214 -0.000023541 0.000001496 -0.000023447 0.000030730 0.000001735 -0.000009463 -0.000007208 -0.000002768 0.000010774 0.000008680 0.000004778 -0.000012112 -0.000000792 -0.000030589 0.000003297 -0.000009442 -0.000028195 0.000012353 -0.000013550 0.000034759 -0.000010704 0.000012727 0.000038038 -0.000016693 0.000003102 0.000000572 0.000017454 -0.000006742 -0.000001361 -0.000022635 0.000013077 -0.000021080 0.000022184 -0.000012771 -0.000021793 0.000000642 -0.000004334 0.000028667 -0.000000104 0.000007233 0.000029017 0.000020928 -0.000014255 -0.000025165 -0.000021430 0.000013615 -0.000025182 -0.000010433 0.000009765 -0.000004933 0.000008172 -0.000008083 -0.000005943 0.000014074 -0.000023192 -0.000000698 -0.000012057 0.000022124 -0.000000557 -0.000004058 -0.000000324 0.000000076 0.000008104 0.000000809 -0.000003602 -0.000008346 0.000003860 0.000009004 0.000005407 0.000002637 -0.000001929 0.000005298 0.000006586 0.000003436 -0.000001341 0.000001147 0.000003178 0.000007472 -0.000000366 -0.000000249 -0.000007971 -0.000000074 0.000000008 0.000001537 -0.000002237 -0.000003818 -0.000005220 -0.000000115 -0.000002260 -0.000000869 -0.000006067 0.000000844 0.000000414 0.000005178 0.000001242 0.000005781 -0.000004029 -0.000000256 -0.000005159 0.000004211 -0.000000714 -0.000006207 -0.000002834 -0.000005967 0.000005836 0.000002034 -0.000005922 -0.000008333 -0.000001884 0.000002663 0.000008365 0.000001872 0.000002707 316.2701999999998 AuxInfo=1/0/N:25,26,21,23,22,24,14,13,17,19,18,20,7,8,9,10,11,12,15,16,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s1;s2;s7s10;s8s9;s11;s12;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s1;s2;s9;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000285268 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C24H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2701999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,14,13,17,19,18,20,7,8,9,10,11,12,15,16,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s1;s2;s7s10;s8s9;s11;s12;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s1;s2;s9;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11857.inp" -scrdir="/scratch/" chk=000285268-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285268 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000205 0.000058 0.072793 0.024995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.210301e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2011.7402958056 304 712 304 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 48 48 48 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 0 316.2701999999998 AuxInfo=1/0/N:25,26,21,23,22,24,14,13,17,19,18,20,7,8,9,10,11,12,15,16,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s1;s2;s7s10;s8s9;s11;s12;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s1;s2;s9;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.216159 0.000000 2.467882 3.778786 0.000000 3.778806 2.467843 1.448516 0.000000 1.399100 4.970111 1.458191 2.502450 0.000000 4.970158 1.399099 2.502459 1.458191 3.831286 0.000000 2.901355 4.255588 1.434707 2.489409 2.527219 2.856506 0.000000 4.255584 2.901258 2.489412 1.434701 2.856500 2.527197 3.796323 0.000000 2.442304 5.160299 2.481384 2.857544 1.410214 4.315589 3.802841 2.453363 0.000000 5.160372 2.442342 2.857549 2.481376 4.315594 1.410211 2.453364 3.802817 5.152406 0.000000 1.459672 7.492569 3.838050 5.026050 2.526877 6.316793 4.350472 5.216722 2.945855 6.598643 0.000000 7.492685 1.459673 5.026130 3.838072 6.316826 2.526961 5.216872 4.350373 6.598606 2.946060 8.820275 0.000000 4.297982 3.739075 2.457340 2.853471 3.799972 2.455996 1.396944 4.287882 4.938635 1.419759 5.746923 4.363663 0.000000 3.739050 4.297887 2.853480 2.457336 2.455994 3.799957 4.287896 1.396945 1.419757 4.938622 4.363464 5.746823 5.124725 0.000000 2.543881 8.177443 4.696320 5.750011 3.349603 7.081939 5.314690 5.752592 3.413046 7.461052 1.537310 9.555498 6.685121 4.750460 0.000000 8.178695 2.543937 5.751188 4.696974 7.082867 3.350557 5.754406 5.314549 7.461424 3.415075 9.556529 1.537328 4.752681 6.684986 10.163093 0.000000 2.935753 7.879252 4.621378 5.583433 3.494602 6.821651 5.201316 5.636577 3.620889 7.182498 2.579200 9.230156 6.468940 4.784369 1.414122 9.646753 0.000000 7.880364 2.935642 5.584491 4.621823 6.822429 3.495344 5.638387 5.200860 7.182621 3.622811 9.231018 2.579195 4.786630 6.468472 9.646657 1.414125 8.960578 0.000000 3.834624 9.408936 6.010355 6.991365 4.602013 8.371652 6.682432 6.823625 4.406496 8.819719 2.550123 10.815692 8.064293 5.666046 1.418172 11.476353 2.440361 10.961849 0.000000 9.411092 3.834784 6.993287 6.011469 8.373270 4.603431 6.826518 6.682465 8.820521 4.409426 10.817600 2.550153 5.669486 8.064346 11.477195 1.418174 10.962738 2.440378 12.810387 0.000000 4.348374 8.876739 5.882222 6.706983 4.804093 7.917337 6.487947 6.621802 4.722793 8.331816 3.876205 10.225210 7.689482 5.720159 2.454957 10.538441 1.414160 9.720870 2.818489 11.865035 0.000000 8.878661 4.348299 6.708705 5.882999 7.918704 4.805183 6.624676 6.487476 8.332197 4.725508 10.226830 3.876205 5.723618 7.688982 10.539153 2.454954 9.721652 1.414159 11.864993 2.818505 10.369450 0.000000 5.000742 10.261715 7.028417 7.920308 5.663113 9.288853 7.727818 7.660845 5.351908 9.780629 3.857679 11.679249 9.074357 6.479031 2.459700 12.238483 2.824492 11.595013 1.412383 13.593472 2.443690 12.404832 0.000000 10.264485 5.000857 7.922703 7.029715 9.290890 5.664719 7.664558 7.727749 9.781574 5.355401 11.681738 3.857696 6.483408 9.074304 12.239945 2.459689 11.596493 2.824497 13.594136 1.412379 12.405469 2.443702 14.293516 0.000000 5.211727 10.024927 6.978090 7.800105 5.751092 9.090858 7.648369 7.575498 5.489878 9.567626 4.381150 11.413155 8.913677 6.506873 2.844404 11.811368 2.452800 11.029232 2.449121 13.159621 1.413653 11.716340 1.415049 13.743902 0.000000 10.027596 5.211740 7.802409 6.979238 9.092784 5.752556 7.579200 7.648078 9.568381 5.493270 11.415517 4.381150 6.511248 8.913375 11.812787 2.844385 11.030686 2.452790 13.160281 2.449122 11.716989 1.413650 13.743937 1.415056 13.075435 0.000000 2.601357 5.350044 2.214399 3.494763 2.792377 3.951082 1.095476 4.698135 4.192699 3.429827 3.949686 6.276490 2.142460 4.960640 4.967159 6.754756 4.938150 6.594324 6.313628 7.767314 6.253202 7.482177 7.388789 8.537411 7.367026 8.412528 0.000000 5.350039 2.601219 3.494759 2.214386 3.951074 2.792333 4.698122 1.095475 3.429829 4.192653 6.276333 3.949491 4.960607 2.142467 6.752799 4.966420 6.592337 4.937056 7.764113 6.312824 7.478926 6.251844 8.533201 7.387677 8.408292 7.365672 5.668490 0.000000 1.015985 6.372482 2.623372 4.060676 2.081517 5.032650 2.509392 4.820172 3.346832 4.938987 2.127477 7.534375 3.858876 4.534900 3.190812 8.126491 3.443208 7.845469 4.483874 9.276144 4.830053 8.772097 5.620324 10.075228 5.766607 9.849969 1.871548 5.907006 0.000000 6.372399 1.015989 4.060605 2.623294 5.032537 2.081502 4.820130 2.509245 4.938846 3.346846 7.534154 2.127451 4.534891 3.858719 8.124793 3.189987 7.843795 3.442044 9.273370 4.483002 8.769352 4.828686 10.071604 5.619160 9.846350 5.765231 5.906964 1.871370 6.680965 0.000000 2.690540 6.223229 3.477863 3.950094 2.177216 5.408088 4.698613 3.432477 1.093286 6.223102 2.609567 7.668744 5.920820 2.174344 2.796924 8.526223 3.234225 8.199463 3.538113 9.895371 4.217881 9.313763 4.458294 10.838813 4.749919 10.581033 4.913392 4.310688 3.698385 5.940026 0.000000 6.223300 2.690619 3.950097 3.477860 5.408092 2.177219 3.432470 4.698594 6.223103 1.093283 7.668786 2.609852 2.174334 5.920810 8.525925 2.799486 8.199435 3.236581 9.894662 3.541764 9.313518 4.221123 10.837988 4.462535 10.580420 4.753974 4.310671 4.913350 5.940167 3.698448 7.300052 0.000000 2.110630 7.548973 4.111003 5.121435 2.749996 6.472096 4.817888 5.100954 2.783087 6.901595 1.110534 8.900045 6.183357 4.114409 2.167866 9.785124 3.361450 9.566656 2.747373 11.060107 4.548552 10.659151 4.116173 12.019998 4.855496 11.840844 4.562614 6.100117 2.901393 7.493644 2.275121 7.983347 0.000000 2.079762 8.250237 4.508579 5.811426 3.373956 7.001587 4.722482 6.158572 3.989793 7.100566 1.107499 9.512021 6.086803 5.395241 2.158369 10.228936 3.217471 9.941424 2.883310 11.430153 4.429075 10.902032 4.192060 12.277769 4.825074 12.038215 4.090887 7.233513 2.278800 8.382391 3.694251 8.132848 1.771265 0.000000 7.548684 2.110592 5.121055 4.110804 6.471830 2.749596 5.100288 4.817996 6.901549 2.782168 8.899774 1.110530 4.113502 6.183490 9.783911 2.167963 9.565496 3.361107 11.058201 2.748054 10.657342 4.548365 12.017578 4.116696 11.838469 4.855651 6.099412 4.562900 7.493243 2.901869 7.983340 2.273861 8.966189 9.492248 0.000000 8.249926 2.079768 5.811127 4.508324 7.001241 3.373794 6.158277 4.722212 7.100224 3.989637 9.511547 1.107495 5.395000 6.086496 10.227455 2.158324 9.940334 3.217990 11.427597 2.882595 10.900172 4.429418 12.274636 4.191530 12.035397 4.824981 7.233194 4.090654 8.382147 2.279015 8.132510 3.694231 9.491987 10.254201 1.771222 0.000000 4.949948 4.612614 3.451013 3.949147 4.687097 3.439106 2.162983 5.383589 5.916801 2.172992 6.360876 4.993007 1.095726 6.195675 7.322700 5.196992 7.099070 5.266887 8.702331 5.899052 8.308145 6.022275 9.715160 6.585961 9.544381 6.645406 2.458287 6.039731 4.323856 5.485064 6.851081 2.484331 6.877077 6.540374 4.600421 6.057525 0.000000 4.612580 4.949835 3.949155 3.451008 3.439108 4.687076 5.383603 2.162983 2.172992 5.916783 4.992778 6.360724 6.195673 1.095726 5.194412 7.322169 5.264189 7.098150 5.894920 8.701802 6.018011 8.306959 6.580535 9.714336 6.639935 9.543260 6.039768 2.458297 5.485061 4.323684 2.484349 6.851064 4.601484 6.057754 6.877350 6.540078 7.274000 0.000000 2.552151 7.033924 3.834047 4.808749 2.955042 5.941722 4.316072 5.049120 3.359012 6.221415 2.777561 8.335558 5.511867 4.433240 2.168567 8.673873 1.095186 7.968264 3.429907 9.964829 2.184387 8.701331 3.919606 10.563755 3.447345 9.991493 4.115305 6.017647 2.910735 7.084084 3.317747 7.208207 3.651725 3.438465 8.667067 9.100260 6.131562 5.080468 0.000000 7.034198 2.551898 4.809032 3.833946 5.941824 2.955149 5.049874 4.315390 6.221102 3.359851 8.335634 2.777531 4.434285 5.511175 8.673023 2.168566 7.967528 1.095181 9.963213 3.429917 8.699857 2.184386 10.561587 3.919608 9.989371 3.447336 6.018495 4.114250 7.084785 2.909669 7.207834 3.318833 8.667633 9.100390 3.651076 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2.501753 15.208410 4.347304 13.133770 0.000000 11.242363 5.969306 8.903711 8.034943 10.295853 6.637681 8.570469 8.755262 10.818517 6.242765 12.672437 4.726444 7.328386 10.115183 13.270179 3.450084 12.640444 3.920576 14.633401 2.176975 13.462396 3.438925 15.351934 1.096095 14.808045 2.181305 9.409607 8.400067 11.011759 6.595178 11.884031 5.275836 13.010050 13.233261 4.836405 4.962986 7.327322 10.756207 11.598952 5.015663 15.209546 2.501771 13.134729 4.347306 16.413410 0.000000 6.280740 10.851452 7.953904 8.709132 6.768042 9.973100 8.629032 8.429348 6.447769 10.471934 5.476921 12.229592 9.856527 7.366518 3.940223 12.560067 3.446478 11.702545 3.443126 13.908070 2.181989 12.314850 2.182631 14.430424 1.095820 13.687970 8.365826 9.201762 6.815911 10.638101 5.705607 11.461571 5.930175 5.897103 12.710679 12.831691 10.480303 7.415399 4.354660 10.655829 4.347503 14.631418 2.513900 11.811960 2.515710 15.498343 0.000000 10.854519 6.280752 8.711706 7.955162 9.975291 6.769592 8.433495 8.628717 10.472800 6.451368 12.232352 5.476922 7.371335 9.856195 12.561930 3.940206 11.704426 3.446471 13.909219 3.443124 12.315954 2.181986 14.430963 2.182633 13.688456 1.095822 9.206585 8.364349 10.642257 6.814452 11.462282 5.709811 12.713398 12.834912 5.930343 5.897005 7.421505 10.479041 10.658333 4.354655 14.632564 4.347511 11.812993 2.513891 15.498479 2.515706 14.249595 0.000000 C24H22N2 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 0 316.2701999999998 AuxInfo=1/0/N:25,26,21,23,22,24,14,13,17,19,18,20,7,8,9,10,11,12,15,16,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s1;s2;s7s10;s8s9;s11;s12;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s1;s2;s9;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5039055 0.0741811 0.0716738 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= 20100 NPrTT= 102990 LenC2= 15818 LenP2D= 48563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.69D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 277 278 278 279 280 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1035.48468064323 -1035.61484516161 -0.130164518379 -1035.81860149323 -0.203756331618 -1035.83349144706 -0.014889953826 -1035.85638507330 -0.022893626245 -1035.85691229841 -0.000527225109 -1035.85694387844 -0.000031580027 -1035.85695912649 -0.000015248054 -1035.85693264289 0.000026483597 -1035.85694749989 -0.000014856992 -1035.85694582450 0.000001675385 -1035.85694794759 -0.000002123089 -1035.85694796898 -0.000000021393 -1035.85694796945 -0.000000000468 -1035.85694796957 -0.000000000121 -1035.85694796957 0.000000000002 -1035.85694797 16 1.030341260072e+03 -6.428939456311e+03 2.351000952464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 402653184 MDV= 402462499 LenX= 402462499 LenY= 402369642 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652396 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= 650000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 9.03D+02 1.78D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.09D+02 2.98D+00. 144 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 8.23D-01 7.98D-02. 144 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 2.69D-04 1.33D-03. 90 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 7.10D-08 2.65D-05. 10 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 8.11D-12 2.42D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 3.76D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 679 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.660 -0.057 215.316 -26.083 0.065 217.148 703.305 -0.112 407.302 -54.640 0.315 488.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8197.799S 2018-03-27T12:35:09.000+02:00 -14.01071 -14.01071 -9.94084 -9.94084 -9.93982 -9.93980 -9.91290 -9.91290 -9.90528 -9.90510 -9.90510 -9.90505 -9.90361 -9.90361 -9.90312 -9.90312 -9.90265 -9.90265 -9.89879 -9.89879 -9.89279 -9.89279 -9.88773 -9.88773 -9.88449 -9.88448 -0.85730 -0.85487 -0.77736 -0.77330 -0.76519 -0.72820 -0.70440 -0.69322 -0.67139 -0.67058 -0.66764 -0.66052 -0.64230 -0.61266 -0.61147 -0.55990 -0.55051 -0.54418 -0.54046 -0.53419 -0.52092 -0.51559 -0.49172 -0.46747 -0.46085 -0.45946 -0.45120 -0.43225 -0.42993 -0.41356 -0.40835 -0.40679 -0.40102 -0.38540 -0.38354 -0.37798 -0.37751 -0.37304 -0.37033 -0.36796 -0.36665 -0.36300 -0.35708 -0.34240 -0.33551 -0.32660 -0.31546 -0.31392 -0.30837 -0.30403 -0.29757 -0.29755 -0.29395 -0.29086 -0.28326 -0.26332 -0.24264 -0.22337 -0.22313 -0.21685 -0.21634 -0.20711 -0.17565 -0.14748 -0.04375 -0.03815 -0.03702 -0.03256 -0.03253 -0.02494 0.02104 0.05141 0.05185 0.06612 0.09326 0.09588 0.09662 0.09823 0.10252 0.10654 0.11496 0.11593 0.13002 0.13300 0.13429 0.13556 0.13927 0.14548 0.14702 0.15505 0.15520 0.15613 0.16001 0.16502 0.16793 0.16849 0.17922 0.18754 0.19650 0.20013 0.20293 0.20627 0.20935 0.21540 0.22601 0.23365 0.23505 0.23821 0.24353 0.26122 0.26334 0.26553 0.26697 0.27032 0.27563 0.27693 0.27870 0.28557 0.29239 0.29537 0.30339 0.30760 0.30854 0.32148 0.32568 0.32756 0.33281 0.33310 0.34415 0.34517 0.34864 0.35014 0.35644 0.36007 0.36263 0.36658 0.37140 0.37289 0.37501 0.37684 0.37914 0.38485 0.38843 0.38946 0.39054 0.39899 0.40159 0.40328 0.40708 0.40938 0.41333 0.41698 0.42111 0.42483 0.42608 0.42612 0.42958 0.43411 0.43860 0.44455 0.44624 0.45289 0.45984 0.46656 0.48928 0.49273 0.49629 0.50053 0.51180 0.51339 0.53511 0.53587 0.55257 0.55343 0.56440 0.57673 0.58892 0.59742 0.60923 0.61516 0.61767 0.62212 0.62849 0.63449 0.64076 0.64476 0.64803 0.66037 0.66457 0.66468 0.67823 0.68339 0.69724 0.72661 0.74287 0.75234 0.75538 0.75608 0.75936 0.80124 0.80391 0.82989 0.84366 0.86253 0.88632 0.88871 0.90772 0.91127 0.92560 0.93088 0.93481 0.93835 0.95959 0.96468 0.96865 0.97377 0.98611 0.99365 1.00001 1.01828 1.02188 1.02535 1.03926 1.04409 1.08250 1.08548 1.08983 1.10481 1.12629 1.13486 1.13542 1.16458 1.17418 1.19622 1.20960 1.22750 1.25548 1.25647 1.27477 1.28113 1.31426 1.33069 1.33597 1.35037 1.35998 1.43823 1.46257 1.49269 1.49752 1.50435 1.56033 1.62353 22.28174 22.30991 22.32084 22.51235 22.53589 22.53628 22.55801 22.55834 22.59339 22.60576 22.61267 22.62545 22.64081 22.66453 22.66537 22.67608 22.68223 22.68374 22.73448 22.73638 22.78014 22.78097 22.79297 22.81472 31.54925 31.56665 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 N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.426941 -0.427038 0.261556 0.261513 0.291467 0.291646 -0.434722 -0.434699 -0.399535 -0.399730 -0.549914 -0.549834 -0.285899 -0.285982 0.427414 0.427345 -0.382418 -0.382533 -0.385035 -0.384824 -0.233555 -0.233567 -0.223814 -0.223841 -0.242771 -0.242750 0.189363 0.189353 0.296468 0.296479 0.246348 0.246273 0.231837 0.232900 0.231856 0.232900 0.218074 0.218080 0.264849 0.264841 0.226739 0.226729 0.225973 0.225970 0.224294 0.224294 0.227422 0.227421 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N C C C C C C C C C C C C C C C C C C C C C C C C -0.130473 -0.130559 0.261556 0.261513 0.291467 0.291646 -0.245360 -0.245345 -0.153187 -0.153457 -0.085177 -0.085078 -0.067826 -0.067902 0.427414 0.427345 -0.117569 -0.117693 -0.158296 -0.158095 -0.007582 -0.007597 0.000480 0.000453 -0.015349 -0.015330 0.00000 -2.10358433e-04 -1.80560036e-01 4.41392416e-04 4.13659685e+02 -5.65482033e-02 2.15315602e+02 -2.60833179e+01 6.53892634e-02 2.17148454e+02 -5.4598 -0.0006 -0.0002 0.0008 3.2857 6.4282 10.6993 14.8814 15.9664 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6674 14.2971 15.9566 25.6913 34.1435 43.7883 55.6755 128.2493 138.1692 169.2239 180.3558 186.2578 199.1583 206.5932 222.1332 264.2717 288.4024 294.7843 324.0849 327.4131 402.8188 403.1035 420.2203 448.0326 454.6912 460.0844 471.6194 473.1026 515.0952 520.5899 533.4949 569.8956 588.1542 604.5941 615.2142 617.1284 644.0909 674.5217 678.7683 695.9451 701.7498 702.6884 736.2467 740.6782 744.9290 772.8588 780.2888 781.4135 797.0666 842.3564 843.4913 847.0782 855.9993 856.5211 871.0918 904.8564 908.2500 946.4968 946.6197 978.0906 978.1643 989.1955 989.3642 990.0992 991.7012 1002.8741 1005.0037 1024.4667 1024.6515 1056.9773 1076.8207 1085.0852 1099.5081 1112.9712 1128.8315 1165.3025 1170.9913 1171.2217 1181.6111 1182.2804 1193.9299 1194.6244 1206.1276 1207.6797 1247.7276 1254.8378 1263.4903 1293.1854 1294.2553 1318.9947 1321.6854 1343.4316 1344.7516 1347.8783 1389.0145 1389.6085 1401.2092 1417.9457 1439.1053 1439.5712 1444.5611 1452.0282 1461.7269 1464.9320 1476.1194 1483.1281 1484.1828 1510.5782 1556.9472 1589.8418 1595.5944 1596.3287 1604.3194 1615.1884 1615.4627 1623.3580 2951.1711 2951.4287 3015.5357 3015.5667 3105.9561 3105.9864 3117.5237 3118.2711 3124.2721 3124.3024 3136.2553 3136.2780 3141.7232 3142.0005 3148.8255 3148.8744 3162.6790 3162.7341 3166.0480 3166.9584 3610.1034 3610.3090 4.3149 3.9501 4.9615 4.1976 5.4359 4.6051 4.4577 3.0856 4.4739 4.4064 3.8188 3.2088 3.6230 4.5880 2.6772 2.4400 2.1373 2.6371 1.7609 1.5634 2.8183 2.8050 5.0001 3.6084 2.7267 3.8040 3.3838 5.9069 5.2455 4.4890 5.7506 4.7770 2.7981 5.8762 6.3580 6.4254 4.0966 3.8208 3.6267 1.2788 2.4310 2.2204 1.3775 1.4921 1.4170 5.5595 4.6723 4.7000 6.0312 1.4234 3.0414 1.7452 1.2567 1.2646 3.5764 1.3497 1.4455 1.3283 1.3245 1.4030 1.4005 3.2554 5.3914 2.0236 1.5360 1.6061 1.7154 2.2998 2.2456 3.1442 1.6394 1.7785 2.4502 1.8583 2.8323 2.0495 1.0552 1.0678 1.1397 1.1355 1.4617 1.3770 1.8418 2.1416 1.6290 1.2939 1.2375 1.4749 1.4905 2.3575 1.9689 1.4804 1.3833 1.7757 5.2228 4.9935 3.1407 3.2361 2.2024 2.1596 1.8663 1.7238 1.2736 1.3887 2.0569 2.1676 2.0752 2.1312 3.2150 4.9820 6.2063 6.0687 7.0342 5.9426 5.9520 5.3859 1.0637 1.0637 1.0967 1.0967 1.0878 1.0878 1.0851 1.0848 1.0858 1.0858 1.0915 1.0915 1.0926 1.0930 1.0949 1.0949 1.1012 1.1012 1.0957 1.0957 1.0763 1.0764 0.0003 0.0005 0.0007 0.0016 0.0037 0.0052 0.0081 0.0299 0.0503 0.0743 0.0732 0.0656 0.0847 0.1154 0.0778 0.1004 0.1047 0.1350 0.1090 0.0987 0.2694 0.2685 0.5202 0.4268 0.3321 0.4744 0.4434 0.7790 0.8200 0.7168 0.9643 0.9141 0.5703 1.2655 1.4178 1.4418 1.0013 1.0242 0.9845 0.3649 0.7053 0.6460 0.4399 0.4823 0.4633 1.9565 1.6761 1.6909 2.2576 0.5951 1.2749 0.7378 0.5425 0.5466 1.5989 0.6511 0.7025 0.7011 0.6993 0.7908 0.7895 1.8768 3.1093 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