Gaussian 09 GINC-KIMIK2075 CBGUSER 000219867 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 334.26889999999975 0 1 AuxInfo=1/0/N:18,19,24,11,12,27,25,26,16,14,15,22,23,17,21,7,8,20,10,6,9,13,5,3,4,1,2/E:(1,2)(4,5)(7,8)(10,11)(12,13)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2/rA:50NNN2N2N2C3C3C3C3C3CCC3C3C3C3C3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1;s6;s6;s1s3;s9;s7;s8;s2s4s10;s7;s8;s14s15;s5s10;s11;s12;s2;s3s4;s20;s20;s21;s22;s23;s25s26;s1;s11;s11;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3329.inp" -scrdir="/scratch/" chk=000219867.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 000219867 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 14 14 14 14 14 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 1 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 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 2 2 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 14 14 15 15 16 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 24 25 25 26 26 27 6 9 28 5 13 20 9 21 13 21 17 7 8 11 14 12 15 10 13 17 18 29 30 19 31 32 16 33 16 34 35 36 37 38 39 40 41 42 22 23 24 25 43 26 44 45 46 47 27 48 27 49 50 1.449 1.3768 1.0169 1.387 1.4074 1.442 1.3765 1.3773 1.3705 1.3678 1.3444 1.4128 1.4113 1.5055 1.4014 1.5047 1.4036 1.4258 1.4421 1.4366 1.5279 1.1102 1.111 1.5279 1.11 1.1113 1.3964 1.0886 1.3952 1.089 1.0896 1.0783 1.0975 1.0964 1.0947 1.0957 1.0961 1.0965 1.4047 1.409 1.4917 1.3971 1.0948 1.3946 1.092 1.1018 1.1016 1.1026 1.3975 1.0899 1.3994 1.0897 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 6 6 9 5 5 13 9 13 2 1 1 7 6 6 11 6 6 12 1 1 3 9 9 13 7 7 7 18 18 29 8 8 8 19 19 31 2 2 4 7 7 16 8 8 16 14 14 15 5 5 10 11 11 11 37 37 38 12 12 12 40 40 41 2 2 22 3 3 4 20 20 25 20 20 26 21 21 21 45 45 46 22 22 27 23 23 27 25 25 26 1 1 1 2 2 2 3 4 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 9 28 28 13 20 20 21 21 17 7 8 8 11 14 14 12 15 15 3 10 10 13 17 17 18 29 30 29 30 30 19 31 32 31 32 32 4 10 10 16 33 33 16 34 34 15 35 35 10 36 36 37 38 39 38 39 39 40 41 42 41 42 42 22 23 23 4 24 24 25 43 43 26 44 44 45 46 47 46 47 47 27 48 48 27 49 49 26 50 50 123.851 116.2044 119.271 109.8235 120.3381 129.838 119.0157 114.5851 108.4489 118.7784 119.9818 121.2172 121.9016 118.7342 119.3636 122.3694 118.4412 119.1869 119.9002 120.5921 119.5012 116.7253 137.8565 105.4177 111.4429 110.8074 109.8796 110.3441 109.6821 104.4579 111.4017 110.1888 110.3827 109.8167 110.2748 104.5641 129.8064 106.1673 124.0263 120.4972 119.6899 119.8121 120.7536 119.5142 119.7322 120.3386 119.8108 119.8503 110.1426 122.5087 127.3487 111.3057 111.0643 112.0037 107.4797 107.1633 107.597 111.5335 111.011 111.4904 107.4748 107.4915 107.636 120.0926 119.2669 120.6404 126.1461 116.6104 117.2434 119.0957 121.3186 119.5856 119.2259 120.5371 120.237 110.9519 111.0088 111.8703 106.9136 107.8824 108.0112 120.7187 119.2752 120.0061 120.5552 119.5001 119.9446 119.7641 120.1627 120.0732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 28 28 6 6 28 28 13 20 5 5 20 20 5 5 13 13 21 21 9 9 21 21 13 13 2 2 1 1 8 8 1 1 7 7 6 6 6 14 14 14 6 6 11 11 6 6 6 15 15 15 6 6 12 12 1 1 3 3 9 9 17 17 9 9 13 13 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 7 7 33 33 8 8 34 34 2 2 23 23 2 2 22 22 3 3 3 4 4 4 20 20 43 43 20 20 44 44 22 22 48 48 23 23 49 49 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 6 6 6 6 9 9 9 9 5 5 13 13 13 13 20 20 20 20 9 9 21 21 13 13 21 21 17 17 7 7 7 7 8 8 8 8 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 10 10 10 10 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 7 8 7 8 3 10 3 10 17 17 4 10 4 10 22 23 22 23 1 10 4 24 2 10 3 24 10 36 11 14 11 14 12 15 12 15 18 29 30 18 29 30 16 33 16 33 19 31 32 19 31 32 16 34 16 34 13 17 13 17 2 4 2 4 5 36 5 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 15 35 15 35 14 35 14 35 25 43 25 43 26 44 26 44 45 46 47 45 46 47 27 48 27 48 27 49 27 49 26 50 26 50 25 50 25 50 -101.1327 80.5761 69.3664 -108.9248 -4.4319 176.4999 -174.6571 6.2747 -0.0154 -179.8112 -179.974 0.0283 -0.2035 179.7988 -175.9687 3.9879 4.2814 -175.7619 -179.0463 0.0322 -0.0579 -179.9362 179.8273 -0.1753 0.125 -179.9974 -0.0043 179.9313 3.0828 -176.6396 -178.6479 1.6297 -2.5735 176.8369 179.1779 -1.4118 -89.9295 33.357 148.2814 89.7913 -146.9222 -31.9979 -0.9045 179.437 179.3659 -0.2926 83.0191 -154.8354 -39.8465 -96.387 25.7585 140.7474 0.471 -179.6187 179.9005 -0.1892 178.9934 -0.7392 -0.0785 -179.8111 -179.8434 0.1587 -0.0295 179.9726 179.7736 -0.158 0.0214 -179.9102 -59.5508 -179.2666 60.3981 176.8992 57.1834 -63.1519 62.3527 -57.3631 -177.6984 -62.0991 178.0751 58.074 175.5407 55.715 -64.2862 60.8283 -58.9974 -178.9986 -0.007 -179.789 179.651 -0.131 0.2287 -179.9894 -179.6815 0.1004 -179.9764 -0.1052 0.0676 179.9388 -179.9688 -0.0458 -0.0125 179.9106 120.3581 -120.9068 -0.1724 -59.5313 59.2037 179.9381 -0.0718 179.9435 -179.9452 0.0701 -0.0396 179.9847 -179.9629 0.0613 0.0208 -179.9808 -179.9946 0.0037 0.0358 -179.9626 -179.9886 0.0131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 300 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= 21736 NPrTT= 111321 LenC2= 17840 LenP2D= 54519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.11D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00392 0.00398 0.00663 0.00829 0.00886 0.00983 0.01400 0.01448 0.01500 0.01547 0.01636 0.01664 0.01683 0.01739 0.01742 0.01783 0.01835 0.01849 0.01922 0.01938 0.02010 0.02032 0.02056 0.02067 0.02079 0.02098 0.02105 0.02107 0.02109 0.02120 0.02125 0.02126 0.02133 0.02146 0.03034 0.03812 0.04072 0.04127 0.05440 0.05460 0.05517 0.05550 0.05564 0.05592 0.07408 0.07503 0.09373 0.09457 0.12874 0.12911 0.15076 0.15876 0.15897 0.15932 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16016 0.16033 0.16191 0.16248 0.21407 0.21912 0.21996 0.22009 0.22087 0.22271 0.23129 0.23440 0.23733 0.24704 0.24771 0.24914 0.24971 0.24984 0.24999 0.25001 0.25034 0.25059 0.25464 0.29376 0.29570 0.30597 0.30888 0.31857 0.32104 0.32459 0.32555 0.32600 0.33237 0.33401 0.33488 0.33519 0.33525 0.33980 0.34083 0.34102 0.34148 0.34229 0.34270 0.34398 0.34589 0.34826 0.34858 0.34896 0.34946 0.34970 0.35102 0.35348 0.36374 0.38277 0.38493 0.38891 0.40477 0.41034 0.41257 0.41700 0.42228 0.43349 0.44539 0.44811 0.44866 0.45267 0.45354 0.45796 0.46002 0.46100 0.46234 0.47954 0.48416 0.49870 0.50082 0.50866 0.52844 0.54578 RFO step: Lambda=-2.46670307D-07. 1 2 3 0.00142637 0.00000122 0.00000000 0.00000098 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.73578 2.60978 1.93116 2.66657 2.63927 2.71216 2.58352 2.59983 2.58200 2.58427 2.55876 2.69423 2.69227 2.87824 2.67570 2.87460 2.67749 2.70988 2.70584 2.70828 2.93635 2.09040 2.08935 2.93295 2.09080 2.08592 2.66496 2.07235 2.66703 2.07218 2.07051 2.05871 2.08742 2.08843 2.09303 2.08736 2.08889 2.08859 2.67942 2.67851 2.85191 2.66717 2.06464 2.66399 2.06360 2.08760 2.08772 2.07791 2.67096 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3.14131 3.14144 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000020 0.006070 0.001426 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.131010e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 14 14 15 15 16 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 24 25 25 26 26 27 6 9 28 5 13 20 9 21 13 21 17 7 8 11 14 12 15 10 13 17 18 29 30 19 31 32 16 33 16 34 35 36 37 38 39 40 41 42 22 23 24 25 43 26 44 45 46 47 27 48 27 49 50 1.4477 1.381 1.0219 1.4111 1.3966 1.4352 1.3671 1.3758 1.3663 1.3675 1.354 1.4257 1.4247 1.5231 1.4159 1.5212 1.4169 1.434 1.4319 1.4332 1.5538 1.1062 1.1056 1.552 1.1064 1.1038 1.4102 1.0966 1.4113 1.0966 1.0957 1.0894 1.1046 1.1052 1.1076 1.1046 1.1054 1.1052 1.4179 1.4174 1.5092 1.4114 1.0926 1.4097 1.092 1.1047 1.1048 1.0996 1.4134 1.0957 1.4148 1.0957 1.0954 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A90 6 6 9 5 5 13 9 13 2 1 1 7 6 6 11 6 6 12 1 1 3 9 9 13 7 7 7 18 18 29 8 8 8 19 19 31 2 2 4 7 7 16 8 8 16 14 14 15 5 5 10 11 11 11 37 37 38 12 12 12 40 40 41 2 2 22 3 3 4 20 20 25 20 20 26 21 21 21 45 45 46 22 22 27 23 23 27 25 25 26 1 1 1 2 2 2 3 4 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 9 28 28 13 20 20 21 21 17 7 8 8 11 14 14 12 15 15 3 10 10 13 17 17 18 29 30 29 30 30 19 31 32 31 32 32 4 10 10 16 33 33 16 34 34 15 35 35 10 36 36 37 38 39 38 39 39 40 41 42 41 42 42 22 23 23 4 24 24 25 43 43 26 44 44 45 46 47 46 47 47 27 48 48 27 49 49 26 50 50 126.6941 116.4987 115.8161 110.7506 118.8537 130.3957 118.9925 113.7235 105.9961 117.6162 120.7457 121.592 121.4979 118.5737 119.9267 122.4184 117.8886 119.658 119.4416 120.9332 119.6247 115.977 138.6221 105.4003 113.1022 110.1177 109.0129 109.4132 108.3785 106.5924 112.9866 108.6833 109.8119 108.7548 109.8194 106.5688 128.3386 106.4574 125.2039 120.7763 119.0821 120.1323 121.4235 118.7071 119.8668 119.7309 120.1785 120.0901 111.3953 118.4341 130.169 110.7573 110.8732 112.1478 108.2624 107.0105 107.6071 111.0721 110.5638 111.1023 107.8293 108.02 108.1258 120.4631 118.926 120.6108 126.4701 116.7151 116.8146 119.1042 119.5268 121.369 119.3844 119.2199 121.3957 110.3016 110.3807 110.0737 106.9055 109.476 109.6467 120.9057 119.0544 120.0399 120.6805 119.257 120.0625 119.3144 120.373 120.3126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 28 28 6 6 28 28 13 20 5 5 20 20 5 5 13 13 21 21 9 9 21 21 13 13 2 2 1 1 8 8 1 1 7 7 6 6 6 14 14 14 6 6 11 11 6 6 6 15 15 15 6 6 12 12 1 1 3 3 9 9 17 17 9 9 13 13 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 7 7 33 33 8 8 34 34 2 2 23 23 2 2 22 22 3 3 3 4 4 4 20 20 43 43 20 20 44 44 22 22 48 48 23 23 49 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 6 6 6 6 9 9 9 9 5 5 13 13 13 13 20 20 20 20 9 9 21 21 13 13 21 21 17 17 7 7 7 7 8 8 8 8 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 10 10 10 10 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 7 8 7 8 3 10 3 10 17 17 4 10 4 10 22 23 22 23 1 10 4 24 2 10 3 24 10 36 11 14 11 14 12 15 12 15 18 29 30 18 29 30 16 33 16 33 19 31 32 19 31 32 16 34 16 34 13 17 13 17 2 4 2 4 5 36 5 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 15 35 15 35 14 35 14 35 25 43 25 43 26 44 26 44 45 46 47 45 46 47 27 48 27 48 27 49 27 49 26 50 26 50 25 50 25 -112.4944 69.9378 55.5737 -121.994 -4.0151 175.7374 -172.1539 7.5987 -0.1072 179.835 -179.7036 0.1555 0.3628 -179.7781 -179.6191 0.3316 0.31 -179.7393 178.9785 -0.7773 -0.0486 -179.8989 179.5883 -0.2463 0.555 -179.5949 0.0145 179.6128 1.6721 -177.8542 179.218 -0.3083 0.8711 178.7099 -176.5987 1.24 -85.8624 36.8957 153.5036 93.6576 -143.5844 -26.9764 -0.6292 -179.5247 179.8369 0.9414 74.0144 -165.1803 -48.962 -103.7874 17.0179 133.2362 -1.2774 179.3076 176.6232 -2.7918 -178.7388 0.9272 1.0133 -179.3207 179.6324 -0.5029 -0.1386 179.7261 -179.6102 0.8521 0.0784 -179.4593 -59.213 -179.4241 60.2622 177.6385 57.4273 -62.8864 61.7809 -58.4302 -178.7439 -61.1667 179.1632 59.1011 178.0686 58.3985 -61.6635 61.8055 -57.8645 -177.9266 0.5979 -179.1402 179.4819 -0.2563 0.3843 -179.8774 179.7926 -0.469 179.9242 -0.0817 -0.0257 179.9684 -179.9379 0.0758 0.0128 -179.9736 120.8784 -121.2041 -0.0306 -58.9867 58.9308 -179.8957 0.0203 -179.9765 -179.9737 0.0295 0.0059 -180.0006 -180.008 -0.0146 -0.002 -179.9962 179.9948 0.0006 -0.0113 179.9829 179.9953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.26889999999975 AuxInfo=1/0/N:18,19,24,11,12,27,25,26,16,14,15,22,23,17,21,7,8,20,10,6,9,13,5,3,4,1,2/E:(1,2)(4,5)(7,8)(10,11)(12,13)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2/rA:50NNN2N2N2C3C3C3C3C3CCC3C3C3C3C3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1;s6;s6;s1s3;s9;s7;s8;s2s4s10;s7;s8;s14s15;s5s10;s11;s12;s2;s3s4;s20;s20;s21;s22;s23;s25s26;s1;s11;s11;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.711736 0.000000 2.383161 4.139112 0.000000 4.229980 2.515607 2.447514 0.000000 4.462844 1.386986 4.621976 3.626107 0.000000 1.448967 6.057126 2.871557 5.166656 5.900746 0.000000 2.463006 6.863326 3.713765 5.967153 6.677382 1.412764 0.000000 2.476886 6.802313 3.366755 5.698128 6.733206 1.411274 2.460548 0.000000 1.376768 3.608065 1.376454 2.853476 3.696752 2.493480 3.431368 3.298016 0.000000 2.434464 2.278237 2.420868 2.483829 2.280655 3.790565 4.651753 4.609309 1.425845 0.000000 2.906729 6.603067 4.130440 6.001432 6.337563 2.551521 1.505465 3.849252 3.667923 4.582814 0.000000 2.941554 6.486701 3.476124 5.450110 6.472699 2.555352 3.852657 1.504749 3.420200 4.508181 5.106411 0.000000 3.717090 1.407352 2.753655 1.370452 2.286546 4.934648 5.767955 5.628328 2.441706 1.442058 5.666438 5.384232 0.000000 3.740240 8.202259 4.743330 7.106510 8.060154 2.421413 1.401353 2.818198 4.690996 5.986648 2.509818 4.322570 7.047470 0.000000 3.748766 8.152022 4.478550 6.884046 8.106450 2.418390 2.812243 1.403606 4.594802 5.954018 4.317446 2.508851 6.934731 2.421630 0.000000 4.237432 8.767720 5.060582 7.506397 8.685870 2.789475 2.428934 2.432950 5.161409 6.533907 3.799793 3.800079 7.551000 1.396355 1.395153 0.000000 3.199420 2.216113 3.836137 3.614795 1.344355 4.646835 5.431814 5.525861 2.671080 1.436643 5.172323 5.387728 2.290203 6.810265 6.885112 7.433665 0.000000 3.507943 7.091117 5.275747 6.980117 6.531928 3.369933 2.506545 4.617374 4.488459 5.143240 1.527920 5.791784 6.383354 3.327240 5.086603 4.561457 5.335598 0.000000 3.426960 6.816677 4.587930 6.304213 6.533658 3.312464 4.573750 2.505303 4.127015 4.921966 5.719830 1.527873 5.950608 5.085722 3.384918 4.600566 5.429625 6.032431 0.000000 6.131303 1.442042 5.300285 3.208974 2.454325 7.446347 8.236099 8.145397 4.967420 3.698535 7.931918 7.751520 2.580765 9.559186 9.482229 10.115599 3.578432 8.444593 8.100208 0.000000 3.634156 3.670690 1.377297 1.367827 4.538589 4.248626 5.025077 4.663847 2.372903 2.746900 5.275585 4.553621 2.304099 6.026395 5.730886 6.331164 4.139184 6.434301 5.645352 4.547196 0.000000 6.768820 2.466571 5.452750 3.055663 3.730624 7.951748 8.720913 8.566040 5.471743 4.427059 8.476825 8.159956 3.052111 9.968443 9.834575 10.469704 4.677741 9.189959 8.710861 1.404700 4.404312 0.000000 7.087543 2.459996 6.564067 4.596464 2.832900 8.473888 9.255212 9.205926 6.056337 4.684231 8.867745 8.776000 3.811024 10.616626 10.574754 11.210972 4.159047 9.189416 8.935449 1.409041 5.913662 2.444596 0.000000 4.824094 4.948326 2.441835 2.442151 5.952289 5.104106 5.757693 5.290026 3.714718 4.238184 6.125700 5.194585 3.672354 6.511967 6.105428 6.667249 5.627664 7.447675 6.483135 5.577879 1.491682 5.095924 6.982597 0.000000 8.163771 3.738039 6.808690 4.378830 4.868854 9.346851 10.104772 9.940450 6.868381 5.806938 9.824092 9.487202 4.446953 11.345777 11.201210 11.845112 5.946257 10.521560 10.016896 2.415268 5.692572 1.397061 2.802177 6.203972 0.000000 8.425702 3.733301 7.717306 5.553054 4.227006 9.788788 10.562884 10.489830 7.336557 6.002124 10.158009 10.015413 4.992243 11.911705 11.848259 12.496771 5.550552 10.519130 10.209611 2.418512 6.914207 2.805877 1.394603 7.812262 2.419306 0.000000 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26889999999975 AuxInfo=1/0/N:18,19,24,11,12,27,25,26,16,14,15,22,23,17,21,7,8,20,10,6,9,13,5,3,4,1,2/E:(1,2)(4,5)(7,8)(10,11)(12,13)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2/rA:50NNN2N2N2C3C3C3C3C3CCC3C3C3C3C3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1;s6;s6;s1s3;s9;s7;s8;s2s4s10;s7;s8;s14s15;s5s10;s11;s12;s2;s3s4;s20;s20;s21;s22;s23;s25s26;s1;s11;s11;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.714891 0.000000 2.373278 4.116587 0.000000 4.233515 2.486952 2.449397 0.000000 4.505492 1.411087 4.643763 3.639827 0.000000 1.447714 6.075129 2.919422 5.211825 5.946837 0.000000 2.458074 6.918274 3.912032 6.132239 6.711367 1.425725 0.000000 2.496894 6.806804 3.300089 5.665407 6.801586 1.424690 2.488094 0.000000 1.381037 3.597141 1.367139 2.852903 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6.042222 4.664586 8.867753 8.813170 3.803358 10.650109 10.609145 11.257848 4.133175 9.074342 8.786513 1.417406 5.887264 2.462960 0.000000 4.828919 4.929670 2.457054 2.451481 5.980132 5.166463 6.018913 5.204063 3.721920 4.252087 6.535283 4.942874 3.673977 6.783252 6.068612 6.806361 5.634804 7.762955 6.120577 5.549182 1.509166 5.064037 6.964375 0.000000 8.184949 3.758014 6.809514 4.375374 4.889504 9.393472 10.240091 9.933447 6.879423 5.821834 10.028751 9.419384 4.471931 11.493776 11.217480 11.941563 5.957325 10.621738 9.748068 2.439110 5.686667 1.411405 2.826176 6.189044 0.000000 8.441252 3.745836 7.713029 5.544410 4.211447 9.818043 10.608398 10.525417 7.339573 6.000439 10.195920 10.056173 5.003589 11.974108 11.896625 12.565522 5.540595 10.440042 10.059835 2.440739 6.905392 2.831117 1.409722 7.807425 2.440786 0.000000 8.934593 4.262262 7.838822 5.476195 5.085411 10.234140 11.054960 10.851643 7.709995 6.497005 10.730346 10.337752 5.283923 12.368414 12.183042 12.887781 6.326539 11.155526 10.503428 2.827152 6.831769 2.457449 2.454441 7.484198 1.413411 1.414786 0.000000 1.021926 4.741944 3.267128 4.780989 4.231356 2.111968 2.775423 3.232623 2.044703 2.585742 2.832447 3.709245 3.995285 4.114720 4.429505 4.788300 2.882578 2.941638 3.724883 6.176269 4.403298 7.010541 6.964347 5.711375 8.396667 8.357844 9.002024 0.000000 2.591609 5.726384 3.804409 5.359548 5.467472 2.747995 2.168524 4.141220 3.167016 3.848482 1.106191 5.212959 4.890172 3.383504 4.857151 4.569400 4.355901 2.186487 5.790870 7.022592 4.824972 7.657786 7.888111 5.846730 8.994354 9.188928 9.693701 2.577459 0.000000 3.914522 7.494401 5.143176 6.950001 7.223308 3.428187 2.153950 4.614778 4.720357 5.577963 1.105638 5.983231 6.612320 2.649276 4.826535 4.039782 6.085152 2.172608 6.634137 8.776403 6.234803 9.356988 9.642683 7.020311 10.681502 10.929725 11.412279 3.929068 1.773304 0.000000 4.038490 7.359502 4.013913 5.993739 7.548940 3.456635 4.631341 2.148573 4.338401 5.497314 6.004005 1.106401 6.172081 4.831503 2.604976 4.012727 6.514683 6.727967 2.176510 8.537060 4.940995 8.758155 9.671902 5.225284 10.065650 10.862323 11.050118 4.799219 6.123871 6.735179 0.000000 2.809312 5.596011 2.446409 4.291300 5.853376 2.820547 4.201505 2.161158 2.721239 3.788658 5.285520 1.103821 4.401367 4.887307 3.329781 4.547023 4.888600 6.050421 2.188381 6.779488 3.352714 7.037238 7.929335 3.966518 8.371335 9.126869 9.332682 3.643967 5.112205 6.128258 1.771743 0.000000 4.627237 9.008494 5.817236 8.080498 8.809649 3.436201 2.171847 3.946087 5.654879 6.851663 2.732913 5.465731 7.932204 1.096642 3.435888 2.178095 7.547991 3.514761 6.202156 10.354583 7.066707 10.839094 11.338955 7.587516 12.215839 12.656675 13.068541 4.873448 3.682787 2.416185 5.905890 5.966456 0.000000 4.659241 8.855329 5.098945 7.451332 8.929462 3.427047 3.931257 2.168523 5.379490 6.741834 5.454278 2.720785 7.607314 3.433844 1.096552 2.176154 7.732839 6.229268 3.662423 10.133614 6.242813 10.399966 11.276465 6.431612 11.758359 12.532582 12.762631 5.343078 5.933751 5.900834 2.329843 3.586452 4.342144 0.000000 5.362272 9.901339 6.163651 8.606536 9.856496 3.915387 3.448674 3.455358 6.309778 7.688913 4.721770 4.717419 8.677573 2.177784 2.177821 1.095669 8.582849 5.500362 5.569740 11.235610 7.395670 11.574906 12.339893 7.625753 12.958624 13.639309 13.933794 5.866224 5.509818 4.733333 4.687631 5.465697 2.511541 2.506738 0.000000 3.308140 3.235975 4.516568 4.648926 2.103570 4.689114 5.333566 5.660936 3.214017 2.292383 4.939010 5.655427 3.350803 6.715798 6.974522 7.432467 1.089420 4.681126 5.316956 4.509852 5.033592 5.710353 4.867794 6.541291 6.939417 6.270477 7.188888 2.648259 4.319643 5.932308 6.741214 5.267981 7.378828 7.796129 8.513458 0.000000 4.189672 8.092224 6.254534 8.083295 7.425907 3.811938 2.831056 4.873712 5.407329 6.089753 2.202555 6.102083 7.415997 3.271409 5.116752 4.448969 6.168770 1.104617 6.171822 9.472249 7.501276 10.327472 10.124893 8.537416 11.678862 11.500898 12.224764 3.719468 3.107871 2.530820 6.932989 6.523844 3.165572 6.125675 5.117761 5.600621 0.000000 4.232312 7.187311 6.096100 7.488001 6.469966 4.363212 3.521421 5.689662 5.141576 5.488086 2.204430 6.794106 6.705239 4.378366 6.227027 5.687190 5.373635 1.105152 6.910839 8.473315 7.148458 9.383413 9.013012 8.296321 10.663787 10.341644 11.108203 3.626222 2.520980 2.511045 7.747465 6.944203 4.291570 7.300253 6.470175 4.829579 1.790710 0.000000 3.002130 6.498246 5.234347 6.786774 5.732104 3.229998 2.861677 4.442006 4.138531 4.569113 2.222346 5.359185 5.947097 3.908227 5.160950 4.951702 4.470090 1.107583 5.252131 7.885034 6.403738 8.833227 8.475243 7.632004 10.174384 9.867264 10.649355 2.241476 2.576156 3.112548 6.352975 5.594527 4.230347 6.171658 5.859783 3.837792 1.778413 1.785670 0.000000 2.781552 5.924716 4.116537 5.673951 5.573592 3.084049 4.322458 2.845930 3.418718 4.042574 5.184347 2.204934 5.142519 5.132040 3.998988 5.008718 4.437544 5.260903 1.104582 7.236828 5.158134 7.932916 8.047910 6.197656 9.268917 9.365887 9.924155 2.895092 5.222274 6.218705 3.103396 2.554948 6.139963 4.390109 5.953427 4.292267 5.598334 6.163442 4.456952 0.000000 4.186319 6.697540 4.735671 6.116312 6.598507 4.294082 5.623542 3.514769 4.470323 5.100620 6.694867 2.199086 5.868779 6.208409 4.434793 5.717253 5.665050 6.948622 1.105394 7.846553 5.539155 8.333296 8.725988 6.276134 9.588926 9.928336 10.328368 4.540520 6.711858 7.664532 2.510819 2.522578 7.277827 4.400556 6.519755 5.719567 7.231344 7.887684 6.209723 1.785972 0.000000 4.027257 7.626803 5.206113 7.057554 7.351288 3.674923 4.738546 2.830773 4.814923 5.687976 5.915888 2.205807 6.732111 5.070275 3.405421 4.515795 6.200109 6.032654 1.105233 8.918875 6.310717 9.504565 9.785822 7.069110 10.835610 11.080067 11.568138 4.270420 6.218846 6.815582 2.539990 3.111862 6.072124 3.423323 5.232037 6.028105 6.072887 7.061970 5.387230 1.788005 1.789861 0.000000 6.340988 2.699206 4.706705 2.258186 4.101915 7.428748 8.305720 7.899379 4.977232 4.176636 8.255071 7.438612 2.744802 9.490972 9.133497 9.864456 4.759186 9.020902 7.958106 2.175091 3.517291 1.092561 3.447235 4.031267 2.188874 3.923576 3.453482 6.723949 7.262882 8.903041 8.053199 6.371830 10.246615 9.660061 10.857241 5.839931 10.036199 9.205559 8.634480 7.576853 7.891038 9.046190 0.000000 6.908486 2.661980 6.739424 5.066064 2.412807 8.344010 9.086689 9.157645 6.029103 4.599078 8.607731 8.792949 4.055222 10.490128 10.547605 11.154042 3.753984 8.632221 8.616944 2.170875 6.292510 3.444649 1.092008 7.513750 3.918033 2.187170 3.451138 6.633449 7.679770 9.419807 9.717261 8.002571 11.153818 11.254847 12.246655 4.284575 9.660757 8.523925 7.972337 7.782525 8.601705 9.554953 4.336831 0.000000 5.507239 5.157305 3.193030 2.748980 6.294952 5.866231 6.540973 6.057484 4.371755 4.759455 6.875865 5.953228 4.023117 7.301936 6.862438 7.447482 6.079787 8.159737 7.144325 5.604618 2.157515 4.964317 7.007652 1.104712 5.972699 7.740632 7.303962 6.337217 6.105574 7.239306 6.258644 5.004191 7.998598 7.284384 8.235955 7.025910 8.979206 8.580652 8.125748 7.156041 7.344422 8.082183 3.910252 7.637152 0.000000 5.518114 5.151683 3.195866 2.749852 6.286839 5.908314 6.894015 5.775347 4.375196 4.756118 7.489316 5.238241 4.020313 7.644493 6.657022 7.540643 6.072775 8.649087 6.316457 5.600066 2.158563 4.966502 6.999504 1.104773 5.975414 7.733965 7.301937 6.382055 6.815410 8.036277 5.400997 4.213095 8.506638 6.883305 8.341232 7.016202 9.414640 9.213467 8.424776 6.472073 6.279333 7.301431 3.918912 7.625943 1.775025 0.000000 4.738388 5.777086 2.512723 3.368177 6.693450 4.761111 5.551642 4.625761 3.879209 4.728874 6.251359 4.490029 4.439668 6.124353 5.296562 6.011599 6.157951 7.564677 5.840801 6.530456 2.150767 6.133389 7.935697 1.099580 7.283309 8.841454 8.566539 5.706578 5.715908 6.666608 4.630895 3.659009 6.927106 5.593478 6.750673 6.958237 8.231648 8.189127 7.514243 6.058926 6.085013 6.686798 5.116816 8.412974 1.799853 1.801796 0.000000 8.815214 4.639489 7.209144 4.765664 5.865201 9.936543 10.787501 10.396571 7.466210 6.545200 10.643234 9.859218 5.137538 11.979976 11.625338 12.365728 6.846755 11.350708 10.302173 3.429174 5.972179 2.166748 3.921895 6.210651 1.095731 3.436401 2.179207 9.124247 9.609760 11.245878 10.417086 8.779355 12.704262 12.112979 13.346980 7.866916 12.398460 11.424430 10.955008 9.915642 10.113405 11.401474 2.512390 5.013713 5.889854 5.897491 7.307913 0.000000 9.235667 4.621970 8.679691 6.584920 4.838716 10.642406 11.403751 11.386640 8.209505 6.826457 10.922524 10.921914 5.946868 12.790409 12.771155 13.421702 6.192515 11.046607 10.822746 3.431249 7.936848 3.926774 2.167388 8.882947 3.436274 1.095668 2.180635 9.060657 9.932268 11.662978 11.756039 10.030881 13.450861 13.424363 14.504572 6.793747 12.098754 10.884481 10.442934 10.076636 10.680678 11.812464 5.019205 2.514195 8.823883 8.815264 9.906766 4.346083 0.000000 10.025329 5.357642 8.875866 6.480753 6.152353 11.316195 12.132755 11.916821 8.790825 7.590337 11.796133 11.377916 6.361887 13.439150 13.240586 13.952480 7.410558 12.225702 11.546176 3.922541 7.820713 3.449136 3.446281 8.371435 2.182492 2.183086 1.095390 10.097079 10.750044 12.456058 12.061287 10.360270 14.131960 13.802333 14.991975 8.253504 13.299618 12.152294 11.728433 10.984307 11.333598 12.615435 4.360153 4.358448 8.132825 8.131568 9.465283 2.515800 2.516518 0.000000 0.4198244 0.0907855 0.0845140 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= 296 296 296 297 297 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 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= 21736 NPrTT= 111321 LenC2= 17822 LenP2D= 54427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.40D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 296 296 296 296 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1123.91479237706 -1124.00742210611 -0.092629729048 -1124.30496662061 -0.297544514502 -1124.27974899910 0.025217621516 -1124.38823452823 -0.108485529130 -1124.39519841034 -0.006963882113 -1124.39638649965 -0.001188089311 -1124.39656577345 -0.000179273803 -1124.39659497354 -0.000029200090 -1124.39660151237 -0.000006538828 -1124.39661625150 -0.000014739133 -1124.39661206223 0.000004189274 -1124.39661685983 -0.000004797599 -1124.39661701393 -0.000000154106 -1124.39661701695 -0.000000003021 -1124.39661701727 -0.000000000317 -1124.39661701733 -0.000000000054 -1124.39661701734 -0.000000000019 -1124.39661702 18 1.119397626325e+03 -7.243619408334e+03 2.684660763203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 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. -9.94017090e-01 -2.78194626e-01 3.23473585e-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 7 7 7 7 7 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 1 -0.006889340 0.008127558 -0.004461908 -0.007755996 0.012045948 -0.008575070 -0.002927053 -0.005803596 0.003906729 0.005971372 -0.002271360 0.001709149 0.012309647 -0.018335667 0.012953861 0.003515160 -0.002286657 0.000811801 0.004529573 0.003028648 0.001992225 0.002344630 0.001577358 -0.005451351 0.004874143 0.003302459 -0.003995200 0.011662299 0.001189703 -0.000887880 0.008482395 0.011950047 0.000998694 0.010660028 0.006914982 -0.007793961 -0.009697105 0.001927809 -0.000794454 -0.004228804 0.002476722 0.002750021 -0.001715817 -0.000528769 -0.004953123 -0.012016092 0.002910339 -0.000161649 -0.004611657 0.015430620 -0.011320380 -0.000774487 -0.001071063 0.008554381 0.000863668 -0.007502680 -0.002579410 -0.013558158 -0.005488982 0.003819221 -0.002179065 -0.010727502 0.008150443 -0.008714381 0.009908384 -0.005849395 -0.007252678 -0.008211884 0.005576999 -0.004024051 0.010498543 -0.007518808 0.003058499 0.006480532 -0.004256304 0.006606125 -0.005013459 0.003027825 0.011357708 0.001804389 -0.001498456 0.004508041 -0.002024926 0.001917834 -0.002050879 -0.003068909 -0.000428440 -0.001792704 -0.003423384 -0.000916491 -0.002133919 -0.001037869 0.003039534 -0.003502485 -0.002096600 0.001815909 -0.001650625 0.003252365 0.003987011 -0.001141563 -0.000763587 -0.004840475 -0.004201842 0.001490188 -0.000775295 0.002005365 -0.007801005 0.005626124 -0.004949388 -0.000579710 -0.000049402 0.002814337 0.000690995 0.005421964 0.002908242 -0.006848022 -0.002560317 0.002835379 -0.001205165 0.005410218 0.002962624 -0.003277461 -0.004553836 -0.005793531 -0.001181521 0.000110132 -0.001927061 -0.003355350 0.001789724 -0.002913507 0.000740344 -0.000301729 0.002534477 0.000875078 0.001084510 0.002567305 -0.000803418 -0.001236755 0.000493602 -0.003260528 0.002361409 0.000891788 0.003120629 -0.001935113 0.002438648 -0.002674042 0.001598536 0.005207132 0.000899478 -0.000719051 0.018335667 0.005527551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1124.40381501046 -1124.40381689085 -0.000001880391 -1124.40381719046 -0.000000299615 -1124.40391495882 -0.000097768359 -1124.40392697666 -0.000012017841 -1124.40392394165 0.000003035012 -1124.40392723487 -0.000003293218 -1124.40392735772 -0.000000122850 -1124.40392735859 -0.000000000874 -1124.40392735870 -0.000000000110 -1124.40392735881 -0.000000000104 -1124.40392736 11 1.118788699930e+03 -7.227440297439e+03 2.676872936596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 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 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-9.907599 -9.905343 -9.904849 -9.903979 -9.903503 -9.902184 -9.901815 -9.900369 -9.898886 -9.893840 -9.886801 -9.884298 -0.976824 -0.916381 -0.878928 -0.815173 -0.799209 -0.779745 -0.755028 -0.737534 -0.727556 -0.699935 -0.677337 -0.672872 -0.663818 -0.662497 -0.651002 -0.611444 -0.583600 -0.580117 -0.577821 -0.567137 -0.545384 -0.536069 -0.528555 -0.512832 -0.507041 -0.486359 -0.470973 -0.456180 -0.449878 -0.437544 -0.430297 -0.425196 -0.418194 -0.406774 -0.394963 -0.394147 -0.387512 -0.386153 -0.385348 -0.382382 -0.370915 -0.369347 -0.365824 -0.363134 -0.355497 -0.346133 -0.341891 -0.337079 -0.329643 -0.323834 -0.317265 -0.315270 -0.309392 -0.303888 -0.301777 -0.301004 -0.292786 -0.288290 -0.266944 -0.258835 -0.250034 -0.240487 -0.229472 -0.223445 -0.217085 -0.206156 -0.203857 -0.194164 -0.079117 -0.054799 -0.038503 -0.036761 -0.035701 -0.022034 0.005032 0.026609 0.084393 0.085514 0.091807 0.094287 0.095969 0.100473 0.105906 0.108537 0.111682 0.113158 0.116099 0.121326 0.128708 0.134408 0.136016 0.139020 0.144012 0.145908 0.149002 0.151280 0.155197 0.158292 0.161089 0.166838 0.169427 0.171454 0.172420 0.175432 0.185136 0.186176 0.187798 0.189843 0.192712 0.199738 0.208772 0.212149 0.223382 0.227910 0.234984 0.240201 0.243291 0.245900 0.248582 0.252477 0.256078 0.258983 0.262006 0.265418 0.271862 0.275827 0.278869 0.286489 0.288124 0.290793 0.291498 0.298970 0.303302 0.305954 0.312600 0.313554 0.321691 0.324692 0.335934 0.338885 0.347721 0.349876 0.355142 0.356220 0.362135 0.364342 0.367783 0.378803 0.378866 0.382823 0.385964 0.391907 0.393435 0.395839 0.399811 0.404032 0.408861 0.415535 0.418161 0.420899 0.424791 0.427230 0.431933 0.434426 0.438232 0.442261 0.449045 0.452854 0.457514 0.471062 0.475292 0.480042 0.483357 0.486410 0.495721 0.514860 0.521673 0.539575 0.544382 0.550023 0.555311 0.572412 0.573994 0.578282 0.587359 0.595778 0.604295 0.619609 0.626406 0.627467 0.634477 0.638670 0.644492 0.648586 0.667874 0.674933 0.680414 0.704850 0.717103 0.726462 0.731939 0.739597 0.753348 0.777788 0.785595 0.800416 0.819978 0.850143 0.871917 0.877787 0.885951 0.896424 0.900159 0.907681 0.921435 0.926731 0.944836 0.949782 0.956616 0.971707 0.978342 0.996492 1.006270 1.013878 1.020870 1.035933 1.044149 1.055617 1.062495 1.072470 1.079117 1.095647 1.100288 1.103480 1.109216 1.115157 1.126210 1.132831 1.135886 1.148868 1.157170 1.162811 1.173354 1.195049 1.213055 1.223294 1.236833 1.241375 1.258661 1.270200 1.314391 1.322206 1.345031 1.395287 1.404147 1.430627 1.445930 1.474200 1.486851 1.530625 1.541381 1.615985 22.299353 22.326205 22.384097 22.472476 22.545358 22.560204 22.563570 22.578082 22.585429 22.599065 22.606380 22.615898 22.635947 22.642589 22.653855 22.675860 22.687326 22.697549 22.709470 22.736633 22.777648 22.802494 31.469299 31.505918 31.528632 31.552338 31.589936 22.044789 22.044675 22.047966 22.045120 22.044906 15.955686 15.952782 15.956942 15.956235 15.955213 15.953120 15.950724 15.954411 15.954575 15.957315 15.955507 15.954588 15.955856 15.955702 15.954581 15.956113 15.954339 15.957697 15.954082 15.956717 15.954958 15.957670 1.882548 1.836281 1.897000 1.968355 1.798477 1.593903 1.717447 1.793788 1.435114 1.487870 1.648037 1.632243 1.573136 1.699753 1.526173 1.714977 1.568879 1.470885 1.545889 1.500400 1.474351 1.550940 1.614873 1.447289 1.399075 1.481228 1.587439 1.651994 1.202532 1.156712 1.317795 1.176429 1.422501 1.409990 1.001563 1.231640 1.247742 1.321589 1.106364 1.343578 1.116307 1.239388 1.461391 1.194976 1.183250 1.212621 1.115122 1.181752 1.167907 1.061032 1.422531 1.137070 1.332676 1.143620 1.373786 1.207193 1.284828 1.334337 1.332278 1.991872 1.535441 1.976296 1.337319 1.143778 1.224234 1.648807 1.747724 1.607768 1.763205 1.684083 1.541407 1.443404 1.412884 1.718288 1.912739 1.309218 1.723689 2.273240 1.501204 1.332792 1.663480 1.206486 1.121318 1.264986 1.814924 1.366764 1.127796 1.226355 1.093694 1.149503 1.259466 1.525115 1.282297 1.198590 1.114352 1.597935 1.026841 1.184687 1.284530 1.220991 1.011790 1.333137 1.500513 1.371559 1.409911 1.700218 1.608509 1.590769 1.468318 1.226461 1.433463 1.296949 1.155082 1.683669 1.209073 1.349902 1.243441 1.613487 1.327477 1.182479 1.578405 1.256609 1.379096 1.321313 1.540983 1.332141 1.592384 1.472172 1.943491 1.694113 1.364663 1.509505 1.565988 1.515211 1.432957 1.590648 1.704760 1.391256 1.399545 1.463374 1.628526 1.902699 1.947454 2.041668 1.999421 1.749163 1.745401 2.057322 2.210050 1.868431 1.654761 1.829072 2.039240 1.544508 2.205482 2.206365 1.875726 2.072183 2.078846 1.867540 1.779553 1.975382 1.828588 2.246279 2.175429 2.408264 1.924515 1.867399 2.458074 2.833367 2.010771 2.051083 1.534547 1.967674 2.046826 2.111281 2.052217 1.988735 2.262017 2.791628 2.053079 2.283440 2.396264 2.135255 2.163929 2.286755 2.345325 2.327868 3.310913 2.940251 2.691556 1.976922 2.233616 1.975124 2.303936 2.321396 2.236112 2.100621 2.440432 2.425587 2.637430 2.285212 2.373984 2.259471 2.267255 2.464805 2.331668 2.705020 2.595115 2.695731 2.660829 2.874828 2.902762 2.984065 2.887474 2.867275 2.928693 2.943775 2.839061 2.845084 2.839349 2.810254 2.937573 2.908731 2.756779 2.843004 3.026234 2.843837 2.726840 2.586052 2.554642 2.741827 2.755266 2.616208 2.757579 2.697937 2.812031 2.654781 2.683181 2.720715 2.751247 2.667772 2.763269 2.755187 2.905923 2.974776 2.847136 2.716405 2.784834 2.905352 2.739920 2.752148 2.762163 2.953786 2.873522 3.709290 3.401954 3.463782 3.823967 3.642928 3.620906 4.196701 57.409250 57.410255 57.409825 57.408134 57.410958 57.408580 57.406161 57.406295 57.406196 57.402819 57.404449 57.403312 57.390022 57.389673 57.386287 57.389838 57.396332 57.393671 57.399259 57.395451 57.381997 57.386354 80.086136 80.053345 80.070788 80.071542 80.069816 1.118788699930D+03 PT7517.300S 2017-11-27T16:50:50.000+01:00 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 N N N N N C C C C C C C C C C C C C C C C C C C C 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160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49 H 1S|2S|50 H 1S|2S 1.15907 0.83113 0.81132 0.78235 0.95551 1.08548 1.08780 0.11357 0.33008 0.31973 1.15925 0.83090 0.83058 0.75966 0.99475 1.01512 1.04490 0.16123 0.22245 0.26764 1.15969 0.83033 0.87970 0.74850 1.09561 0.92972 0.92488 0.20963 0.12891 0.17348 1.15970 0.83032 0.88004 0.76052 1.06890 0.94336 0.93491 0.15645 0.14683 0.18294 1.16007 0.83000 0.91220 0.81927 1.02304 0.89801 0.89650 0.07412 0.18117 0.20861 1.17435 0.81381 0.75207 0.42577 0.79222 0.84346 0.93799 0.06083 0.17512 -0.02740 1.17440 0.81384 0.75616 0.40208 0.90307 0.78390 0.89270 -0.12522 0.13657 -0.15269 1.17442 0.81382 0.75977 0.40223 0.89453 0.78595 0.89095 -0.10972 0.10787 -0.15529 1.17440 0.81395 0.77531 0.26797 0.88500 0.83729 0.82816 0.02399 0.07869 0.12881 1.17417 0.81392 0.74065 0.47295 0.90816 0.88514 0.87988 -0.04801 0.07340 0.12211 1.17425 0.81421 0.71886 0.69406 0.93043 0.88466 0.86184 0.23182 0.14038 0.11266 1.17424 0.81415 0.71932 0.69834 0.93818 0.86088 0.88210 0.22305 0.07100 0.16917 1.17428 0.81397 0.76513 0.27466 0.86402 0.86752 0.85906 0.06891 0.07354 0.10194 1.17438 0.81404 0.75046 0.56632 0.89817 0.80267 0.91742 0.09642 0.24639 0.16555 1.17439 0.81403 0.75139 0.56642 0.89612 0.79674 0.92242 0.10115 0.22164 0.19921 1.17441 0.81413 0.75520 0.52532 0.91716 0.78529 0.90395 0.15614 0.21029 -0.00196 1.17431 0.81406 0.75724 0.55690 0.85973 0.88881 0.86883 0.11645 0.19370 0.20544 1.17428 0.81435 0.72698 0.68090 0.92382 0.87185 0.89816 0.23851 0.14902 0.19606 1.17427 0.81436 0.72605 0.68424 0.92206 0.85295 0.92217 0.23390 0.12870 0.22974 1.17437 0.81408 0.76620 0.30908 0.79580 0.90173 0.88149 -0.08654 -0.00900 0.04944 1.17450 0.81408 0.78296 0.34452 0.84611 0.84584 0.82331 0.20100 0.05490 0.08910 1.17435 0.81406 0.75212 0.55716 0.94593 0.85347 0.82888 0.05458 0.18038 0.19479 1.17435 0.81407 0.75099 0.55353 0.91459 0.86865 0.84187 0.04860 0.21642 0.22179 1.17418 0.81428 0.72713 0.70851 0.95131 0.89052 0.89834 0.22988 0.18134 0.18781 1.17441 0.81412 0.75464 0.53658 0.91473 0.85885 0.83071 -0.01847 0.17094 0.19179 1.17442 0.81414 0.75508 0.52799 0.92318 0.85384 0.82715 0.04257 0.12754 0.15883 1.17441 0.81417 0.75504 0.53148 0.93703 0.84545 0.82261 0.14111 0.09274 0.13403 0.49682 0.19622 0.51262 0.25578 0.51411 0.26269 0.51534 0.27537 0.51127 0.22691 0.51622 0.24725 0.51620 0.24864 0.51609 0.25778 0.51339 0.22782 0.51002 0.25736 0.51070 0.26110 0.51411 0.29313 0.51182 0.26746 0.51119 0.26877 0.51096 0.26918 0.50606 0.17815 0.51075 0.20358 0.50572 0.25535 0.50590 0.25705 0.50792 0.24177 0.51587 0.25885 0.51595 0.25719 0.51586 0.25654 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 N N N N N 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 H -0.476036 -0.286489 -0.080440 -0.063978 -0.002995 0.051765 0.415185 0.435459 0.186436 -0.022378 -0.563167 -0.550430 0.136972 -0.431810 -0.443511 -0.239927 -0.435494 -0.673937 -0.688435 0.403339 0.023676 -0.355712 -0.404843 -0.763316 -0.228304 -0.204731 -0.248059 0.306954 0.231602 0.223194 0.209290 0.261823 0.236535 0.235164 0.226126 0.258787 0.232615 0.228204 0.192753 0.220721 0.220035 0.219859 0.315789 0.285675 0.238930 0.237050 0.250306 0.225287 0.226858 0.227604 0.00000 -1.05239285e+00 -2.31436116e-01 4.04689160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6749 -0.5883 1.0286 2.9256 -145.9742 -158.6553 -150.3725 2.4154 -5.1908 -3.3909 5.6931 -6.9880 1.2948 2.4154 -5.1908 -3.3909 60.3820 3.5122 -8.7192 14.1956 22.7595 -3.2645 -29.5308 4.1231 -2.9828 -26.0831 -12606.9458 -1455.8112 -2220.1298 -99.8821 154.7230 131.6028 160.0505 100.6061 190.8342 -2626.9113 -2643.8542 -593.9563 -13.4537 17.2897 32.8030 0 -1124.4039274 5.792E-9 4.365E-5 4.2327157,-5.1953927,0.9626771,1.7957944,-3.8592672,-2.5210621 C01 [X(C22H23N5)] -1.0523929 -0.2314361 0.4046892 @ -0.000070917 0.000041463 0.000017306 0.000049638 -0.000066602 0.000153915 0.000034652 0.000026778 -0.000010615 0.000059838 -0.000018537 0.000054285 0.000092650 0.000064928 -0.000081750 0.000008277 0.000018398 0.000028765 0.000001925 -0.000019781 -0.000017699 -0.000048915 0.000002987 -0.000002855 0.000031091 -0.000026497 -0.000017884 0.000062961 -0.000077264 0.000081898 0.000075173 0.000101945 0.000040648 0.000073051 0.000068985 -0.000066568 -0.000118775 0.000027333 -0.000103313 -0.000002580 -0.000025233 -0.000033765 0.000016276 -0.000007182 0.000019052 0.000005247 0.000019448 0.000014330 -0.000194690 0.000024441 -0.000026958 -0.000025886 -0.000037543 0.000044871 -0.000009337 -0.000058136 0.000006927 -0.000026825 0.000014307 -0.000037691 -0.000040877 -0.000054778 -0.000034773 0.000069364 0.000080227 -0.000014455 0.000076257 -0.000038696 -0.000003441 -0.000057201 0.000151113 -0.000093496 -0.000012407 -0.000045193 0.000023681 -0.000033084 0.000007869 -0.000004884 -0.000017359 0.000000884 -0.000004563 0.000016057 -0.000016025 0.000017068 -0.000013472 -0.000054508 -0.000021714 -0.000030245 -0.000019956 -0.000016256 -0.000030265 -0.000017904 0.000027537 -0.000007147 -0.000025272 0.000034290 0.000003158 0.000014529 0.000012049 0.000005698 0.000000598 -0.000014116 0.000003411 -0.000008745 0.000007777 0.000055948 -0.000020115 0.000023273 -0.000004839 0.000001636 -0.000004250 0.000008666 0.000022451 -0.000013106 0.000013435 -0.000000417 -0.000024700 0.000000007 0.000010748 0.000007655 0.000001886 0.000024758 -0.000008504 -0.000003776 0.000005588 0.000003708 -0.000023890 -0.000026260 -0.000003147 -0.000024213 0.000004350 0.000000457 0.000023569 -0.000022034 0.000000646 0.000015144 -0.000017708 0.000021727 0.000004247 -0.000029700 0.000027257 -0.000004845 0.000007080 -0.000005070 -0.000001943 -0.000008444 -0.000000298 -0.000004141 -0.000000311 -0.000003251 334.26889999999975 AuxInfo=1/0/N:18,19,24,11,12,27,25,26,16,14,15,22,23,17,21,7,8,20,10,6,9,13,5,3,4,1,2/E:(1,2)(4,5)(7,8)(10,11)(12,13)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2/rA:50NNN2N2N2C3C3C3C3C3CCC3C3C3C3C3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1;s6;s6;s1s3;s9;s7;s8;s2s4s10;s7;s8;s14s15;s5s10;s11;s12;s2;s3s4;s20;s20;s21;s22;s23;s25s26;s1;s11;s11;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000219867 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H23N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 334.26889999999975 0 1 AuxInfo=1/0/N:18,19,24,11,12,27,25,26,16,14,15,22,23,17,21,7,8,20,10,6,9,13,5,3,4,1,2/E:(1,2)(4,5)(7,8)(10,11)(12,13)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2/rA:50NNN2N2N2C3C3C3C3C3CCC3C3C3C3C3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1;s6;s6;s1s3;s9;s7;s8;s2s4s10;s7;s8;s14s15;s5s10;s11;s12;s2;s3s4;s20;s20;s21;s22;s23;s25s26;s1;s11;s11;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4076.inp" -scrdir="/scratch/" chk=000219867-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 000219867 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 14 14 14 14 14 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 1 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 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 2 2 2 2 2 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 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| 0.000214 0.000057 0.130668 0.024494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.840691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2307.3747555269 316 740 316 95 95 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 0 334.26889999999975 AuxInfo=1/0/N:18,19,24,11,12,27,25,26,16,14,15,22,23,17,21,7,8,20,10,6,9,13,5,3,4,1,2/E:(1,2)(4,5)(7,8)(10,11)(12,13)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2/rA:50NNN2N2N2C3C3C3C3C3CCC3C3C3C3C3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1;s6;s6;s1s3;s9;s7;s8;s2s4s10;s7;s8;s14s15;s5s10;s11;s12;s2;s3s4;s20;s20;s21;s22;s23;s25s26;s1;s11;s11;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.714891 0.000000 2.373278 4.116587 0.000000 4.233515 2.486952 2.449396 0.000000 4.505492 1.411086 4.643763 3.639828 0.000000 1.447713 6.075128 2.919422 5.211825 5.946837 0.000000 2.458073 6.918274 3.912032 6.132239 6.711368 1.425726 0.000000 2.496894 6.806803 3.300089 5.665406 6.801585 1.424691 2.488095 0.000000 1.381038 3.597140 1.367139 2.852903 3.727856 2.528346 3.535534 3.286788 0.000000 2.449422 2.265821 2.421498 2.484515 2.302869 3.822058 4.716700 4.628440 1.434008 0.000000 2.892867 6.676431 4.426766 6.259213 6.335368 2.573253 1.523100 3.888334 3.816643 4.661892 0.000000 2.980629 6.475275 3.292765 5.327459 6.560285 2.582127 3.893567 1.521174 3.365843 4.511565 5.153973 0.000000 3.713225 1.396641 2.738848 1.366338 2.310470 4.957134 5.859977 5.612740 2.430093 1.431866 5.808361 5.325525 0.000000 3.751650 8.269200 4.935613 7.278663 8.111240 2.443066 1.415918 2.849457 4.794135 6.061785 2.544889 4.369173 7.147855 0.000000 3.771863 8.171952 4.461818 6.885905 8.181834 2.434270 2.834706 1.416868 4.608987 5.988914 4.357737 2.540564 6.942335 2.440230 0.000000 4.266622 8.824047 5.166026 7.609405 8.762086 2.819750 2.457041 2.466669 5.233189 6.601973 3.847605 3.849364 7.618687 1.410237 1.411331 0.000000 3.228085 2.208538 3.834960 3.605745 1.354040 4.673894 5.435757 5.582410 2.682270 1.433160 5.130252 5.470544 2.279058 6.832836 6.945783 7.488077 0.000000 3.468347 7.062309 5.478555 7.135971 6.414728 3.398661 2.567395 4.662383 4.560768 5.129593 1.553849 5.804310 6.425580 3.439952 5.167905 4.679096 5.190424 0.000000 3.370412 6.615167 4.290429 6.003400 6.439040 3.301453 4.575513 2.562577 3.926231 4.746079 5.680106 1.552049 5.703083 5.144510 3.520750 4.722295 5.346770 5.933656 0.000000 6.127102 1.435211 5.272382 3.174377 2.450637 7.459369 8.294423 8.139634 4.950048 3.680806 8.016362 7.724147 2.570698 9.630425 9.493312 10.169944 3.561081 8.423305 7.878655 0.000000 3.626002 3.640718 1.375769 1.367537 4.553093 4.294142 5.227426 4.598285 2.363283 2.743213 5.593637 4.362590 2.289221 6.232459 5.711111 6.442714 4.129555 6.652148 5.311875 4.512484 0.000000 6.775880 2.476618 5.436234 3.031977 3.752241 7.983492 8.843369 8.540957 5.468076 4.430014 8.672441 8.071107 3.063279 10.100983 9.833270 10.549246 4.681487 9.283831 8.423506 1.417889 4.378691 0.000000 7.086829 2.456980 6.542073 4.570817 2.801750 8.484182 9.271993 9.229597 6.042222 4.664586 8.867753 8.813170 3.803358 10.650110 10.609145 11.257847 4.133175 9.074342 8.786513 1.417406 5.887264 2.462960 0.000000 4.828919 4.929669 2.457053 2.451480 5.980132 5.166463 6.018913 5.204063 3.721920 4.252086 6.535283 4.942875 3.673977 6.783253 6.068612 6.806360 5.634803 7.762955 6.120577 5.549181 1.509165 5.064037 6.964375 0.000000 8.184949 3.758014 6.809513 4.375374 4.889504 9.393472 10.240092 9.933447 6.879422 5.821834 10.028751 9.419384 4.471932 11.493776 11.217480 11.941562 5.957325 10.621738 9.748067 2.439110 5.686667 1.411405 2.826176 6.189044 0.000000 8.441253 3.745836 7.713029 5.544410 4.211448 9.818043 10.608399 10.525417 7.339573 6.000440 10.195920 10.056174 5.003589 11.974108 11.896626 12.565522 5.540596 10.440042 10.059835 2.440740 6.905392 2.831116 1.409723 7.807425 2.440786 0.000000 8.934593 4.262263 7.838821 5.476196 5.085412 10.234140 11.054960 10.851642 7.709995 6.497005 10.730346 10.337752 5.283924 12.368414 12.183042 12.887781 6.326540 11.155526 10.503428 2.827152 6.831769 2.457449 2.454442 7.484197 1.413411 1.414786 0.000000 1.021926 4.741944 3.267128 4.780989 4.231356 2.111968 2.775423 3.232623 2.044703 2.585742 2.832446 3.709245 3.995285 4.114720 4.429505 4.788300 2.882578 2.941638 3.724883 6.176269 4.403298 7.010541 6.964347 5.711375 8.396667 8.357844 9.002024 0.000000 2.591609 5.726384 3.804410 5.359549 5.467472 2.747994 2.168524 4.141220 3.167017 3.848482 1.106191 5.212959 4.890172 3.383504 4.857151 4.569399 4.355901 2.186486 5.790870 7.022592 4.824972 7.657787 7.888111 5.846731 8.994355 9.188929 9.693701 2.577459 0.000000 3.914521 7.494400 5.143177 6.950001 7.223308 3.428186 2.153949 4.614778 4.720357 5.577963 1.105638 5.983231 6.612320 2.649276 4.826535 4.039782 6.085151 2.172607 6.634137 8.776403 6.234803 9.356988 9.642683 7.020311 10.681502 10.929725 11.412279 3.929068 1.773303 0.000000 4.038491 7.359502 4.013913 5.993739 7.548940 3.456635 4.631341 2.148573 4.338402 5.497314 6.004005 1.106402 6.172081 4.831503 2.604976 4.012727 6.514683 6.727967 2.176510 8.537060 4.940995 8.758155 9.671902 5.225283 10.065651 10.862324 11.050118 4.799219 6.123871 6.735179 0.000000 2.809312 5.596011 2.446409 4.291300 5.853377 2.820547 4.201505 2.161157 2.721240 3.788658 5.285519 1.103820 4.401367 4.887307 3.329780 4.547022 4.888600 6.050421 2.188380 6.779489 3.352713 7.037239 7.929336 3.966517 8.371336 9.126869 9.332683 3.643967 5.112205 6.128257 1.771743 0.000000 4.627237 9.008494 5.817237 8.080498 8.809649 3.436201 2.171847 3.946087 5.654879 6.851663 2.732913 5.465731 7.932204 1.096641 3.435888 2.178095 7.547991 3.514761 6.202156 10.354583 7.066707 10.839095 11.338956 7.587517 12.215839 12.656675 13.068541 4.873448 3.682787 2.416185 5.905890 5.966455 0.000000 4.659241 8.855329 5.098945 7.451332 8.929462 3.427047 3.931257 2.168524 5.379491 6.741834 5.454278 2.720785 7.607314 3.433845 1.096552 2.176154 7.732839 6.229269 3.662423 10.133614 6.242813 10.399967 11.276466 6.431612 11.758359 12.532583 12.762631 5.343078 5.933751 5.900834 2.329843 3.586452 4.342144 0.000000 5.362272 9.901339 6.163651 8.606536 9.856496 3.915387 3.448674 3.455358 6.309779 7.688913 4.721770 4.717419 8.677572 2.177785 2.177821 1.095670 8.582849 5.500363 5.569741 11.235610 7.395670 11.574907 12.339893 7.625753 12.958623 13.639309 13.933794 5.866224 5.509818 4.733334 4.687631 5.465696 2.511542 2.506738 0.000000 3.308140 3.235975 4.516568 4.648926 2.103570 4.689113 5.333566 5.660936 3.214017 2.292383 4.939010 5.655427 3.350803 6.715798 6.974522 7.432467 1.089420 4.681126 5.316956 4.509853 5.033592 5.710353 4.867794 6.541291 6.939417 6.270478 7.188888 2.648259 4.319643 5.932307 6.741214 5.267981 7.378827 7.796129 8.513458 0.000000 4.189671 8.092223 6.254534 8.083295 7.425907 3.811938 2.831056 4.873712 5.407329 6.089753 2.202555 6.102083 7.415997 3.271408 5.116751 4.448969 6.168769 1.104617 6.171822 9.472249 7.501275 10.327472 10.124893 8.537416 11.678862 11.500899 12.224764 3.719468 3.107870 2.530820 6.932988 6.523844 3.165572 6.125675 5.117761 5.600621 0.000000 4.232312 7.187311 6.096101 7.488001 6.469966 4.363212 3.521421 5.689662 5.141576 5.488086 2.204431 6.794106 6.705239 4.378367 6.227027 5.687191 5.373634 1.105152 6.910839 8.473315 7.148458 9.383413 9.013012 8.296321 10.663787 10.341644 11.108203 3.626222 2.520979 2.511045 7.747466 6.944203 4.291571 7.300254 6.470176 4.829578 1.790711 0.000000 3.002130 6.498246 5.234348 6.786775 5.732104 3.229998 2.861677 4.442006 4.138532 4.569114 2.222347 5.359186 5.947097 3.908228 5.160950 4.951702 4.470090 1.107584 5.252132 7.885034 6.403739 8.833227 8.475244 7.632004 10.174384 9.867265 10.649356 2.241476 2.576155 3.112548 6.352975 5.594528 4.230348 6.171658 5.859784 3.837792 1.778413 1.785670 0.000000 2.781553 5.924716 4.116538 5.673951 5.573592 3.084049 4.322458 2.845930 3.418718 4.042574 5.184348 2.204934 5.142519 5.132041 3.998989 5.008718 4.437544 5.260903 1.104582 7.236828 5.158134 7.932916 8.047910 6.197656 9.268917 9.365887 9.924155 2.895092 5.222274 6.218705 3.103397 2.554949 6.139963 4.390110 5.953428 4.292267 5.598334 6.163442 4.456953 0.000000 4.186319 6.697540 4.735671 6.116312 6.598507 4.294082 5.623542 3.514769 4.470324 5.100620 6.694867 2.199086 5.868779 6.208409 4.434793 5.717252 5.665050 6.948622 1.105394 7.846553 5.539155 8.333297 8.725989 6.276134 9.588926 9.928337 10.328369 4.540520 6.711858 7.664532 2.510819 2.522578 7.277827 4.400556 6.519755 5.719568 7.231344 7.887685 6.209723 1.785971 0.000000 4.027257 7.626803 5.206113 7.057554 7.351288 3.674923 4.738546 2.830773 4.814924 5.687976 5.915888 2.205807 6.732111 5.070276 3.405421 4.515794 6.200109 6.032654 1.105234 8.918875 6.310717 9.504566 9.785822 7.069110 10.835610 11.080068 11.568138 4.270420 6.218846 6.815582 2.539989 3.111862 6.072124 3.423323 5.232037 6.028105 6.072887 7.061971 5.387230 1.788005 1.789860 0.000000 6.340989 2.699207 4.706705 2.258186 4.101915 7.428748 8.305720 7.899379 4.977232 4.176636 8.255071 7.438612 2.744803 9.490973 9.133497 9.864456 4.759186 9.020902 7.958105 2.175090 3.517291 1.092561 3.447235 4.031267 2.188874 3.923575 3.453481 6.723949 7.262882 8.903041 8.053200 6.371830 10.246615 9.660061 10.857241 5.839930 10.036199 9.205559 8.634480 7.576853 7.891039 9.046190 0.000000 6.908486 2.661980 6.739423 5.066064 2.412807 8.344009 9.086689 9.157644 6.029102 4.599078 8.607731 8.792949 4.055222 10.490128 10.547604 11.154041 3.753984 8.632221 8.616943 2.170875 6.292510 3.444649 1.092008 7.513749 3.918034 2.187171 3.451139 6.633448 7.679770 9.419806 9.717261 8.002571 11.153818 11.254846 12.246655 4.284574 9.660756 8.523924 7.972336 7.782524 8.601705 9.554952 4.336830 0.000000 5.507239 5.157305 3.193029 2.748980 6.294952 5.866230 6.540973 6.057484 4.371754 4.759455 6.875865 5.953228 4.023117 7.301936 6.862438 7.447482 6.079787 8.159737 7.144324 5.604617 2.157515 4.964318 7.007652 1.104712 5.972699 7.740632 7.303962 6.337217 6.105575 7.239306 6.258644 5.004191 7.998598 7.284384 8.235954 7.025910 8.979206 8.580652 8.125749 7.156041 7.344422 8.082183 3.910253 7.637152 0.000000 5.518116 5.151684 3.195866 2.749853 6.286840 5.908315 6.894016 5.775347 4.375197 4.756119 7.489317 5.238242 4.020314 7.644494 6.657023 7.540643 6.072775 8.649087 6.316458 5.600066 2.158563 4.966502 6.999505 1.104773 5.975414 7.733965 7.301937 6.382056 6.815412 8.036278 5.400997 4.213096 8.506639 6.883306 8.341233 7.016203 9.414640 9.213468 8.424778 6.472074 6.279334 7.301432 3.918913 7.625943 1.775025 0.000000 4.738388 5.777086 2.512723 3.368177 6.693450 4.761111 5.551643 4.625761 3.879209 4.728874 6.251359 4.490030 4.439668 6.124354 5.296563 6.011598 6.157951 7.564677 5.840801 6.530456 2.150767 6.133390 7.935698 1.099581 7.283309 8.841454 8.566539 5.706578 5.715909 6.666608 4.630895 3.659009 6.927106 5.593478 6.750673 6.958237 8.231648 8.189128 7.514244 6.058926 6.085013 6.686798 5.116816 8.412974 1.799853 1.801796 0.000000 8.815214 4.639490 7.209144 4.765664 5.865201 9.936542 10.787501 10.396570 7.466210 6.545200 10.643234 9.859219 5.137538 11.979976 11.625338 12.365727 6.846756 11.350708 10.302172 3.429175 5.972180 2.166747 3.921896 6.210651 1.095732 3.436402 2.179208 9.124247 9.609760 11.245878 10.417086 8.779355 12.704262 12.112979 13.346980 7.866916 12.398460 11.424431 10.955009 9.915642 10.113406 11.401474 2.512389 5.013713 5.889854 5.897491 7.307913 0.000000 9.235667 4.621970 8.679690 6.584920 4.838716 10.642405 11.403751 11.386639 8.209504 6.826457 10.922524 10.921914 5.946867 12.790409 12.771155 13.421701 6.192516 11.046606 10.822746 3.431248 7.936847 3.926773 2.167388 8.882946 3.436273 1.095667 2.180635 9.060656 9.932268 11.662977 11.756038 10.030881 13.450861 13.424363 14.504572 6.793747 12.098754 10.884480 10.442934 10.076636 10.680678 11.812464 5.019204 2.514195 8.823882 8.815264 9.906766 4.346083 0.000000 10.025330 5.357642 8.875866 6.480753 6.152353 11.316195 12.132755 11.916820 8.790825 7.590337 11.796133 11.377916 6.361887 13.439150 13.240586 13.952479 7.410558 12.225701 11.546176 3.922541 7.820713 3.449136 3.446281 8.371435 2.182492 2.183085 1.095390 10.097079 10.750044 12.456058 12.061287 10.360271 14.131960 13.802333 14.991975 8.253504 13.299618 12.152294 11.728433 10.984307 11.333598 12.615435 4.360152 4.358448 8.132826 8.131568 9.465283 2.515800 2.516518 0.000000 C22H23N5 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 0 334.26889999999975 AuxInfo=1/0/N:18,19,24,11,12,27,25,26,16,14,15,22,23,17,21,7,8,20,10,6,9,13,5,3,4,1,2/E:(1,2)(4,5)(7,8)(10,11)(12,13)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2/rA:50NNN2N2N2C3C3C3C3C3CCC3C3C3C3C3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1;s6;s6;s1s3;s9;s7;s8;s2s4s10;s7;s8;s14s15;s5s10;s11;s12;s2;s3s4;s20;s20;s21;s22;s23;s25s26;s1;s11;s11;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4198244 0.0907855 0.0845140 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= 21736 NPrTT= 111321 LenC2= 17822 LenP2D= 54427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.40D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 296 297 297 297 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1123.94616476346 -1124.03347206907 -0.087307305617 -1124.31794712088 -0.284475051805 -1124.29714397475 0.020803146127 -1124.39616540624 -0.099021431484 -1124.40253863359 -0.006373227351 -1124.40380395420 -0.001265320616 -1124.40394325545 -0.000139301246 -1124.40396853032 -0.000025274875 -1124.40392556724 0.000042963088 -1124.40393908229 -0.000013515054 -1124.40393479747 0.000004284817 -1124.40393973540 -0.000004937926 -1124.40393988754 -0.000000152139 -1124.40393989122 -0.000000003683 -1124.40393989158 -0.000000000359 -1124.40393989160 -0.000000000021 -1124.40393989158 0.000000000019 -1124.40393989 18 1.118788736036e+03 -7.227440462715e+03 2.676873031260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 402653184 MDV= 402447463 LenX= 402447463 LenY= 402347166 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652364 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= 690000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 9.50D+02 1.96D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 2.33D+02 3.09D+00. 150 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 8.99D-01 1.01D-01. 150 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 4.39D-04 1.74D-03. 98 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.00D-07 2.48D-05. 15 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 1.04D-11 3.46D-07. 2 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 3.59D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 715 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.545 11.116 257.856 10.655 17.417 182.723 743.965 27.575 520.874 24.691 64.417 324.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10871.200S 2017-11-27T17:36:22.000+01:00 -14.08667 -14.04428 -14.03812 -14.00046 -13.99660 -10.00198 -9.98190 -9.97671 -9.95268 -9.94832 -9.94388 -9.92778 -9.91919 -9.91692 -9.90848 -9.90760 -9.90535 -9.90484 -9.90397 -9.90350 -9.90218 -9.90181 -9.90037 -9.89888 -9.89384 -9.88680 -9.88430 -0.97682 -0.91638 -0.87893 -0.81517 -0.79921 -0.77975 -0.75502 -0.73753 -0.72756 -0.69993 -0.67734 -0.67287 -0.66382 -0.66250 -0.65100 -0.61144 -0.58360 -0.58012 -0.57782 -0.56714 -0.54539 -0.53607 -0.52856 -0.51283 -0.50704 -0.48636 -0.47097 -0.45618 -0.44987 -0.43755 -0.43030 -0.42520 -0.41819 -0.40677 -0.39496 -0.39415 -0.38751 -0.38615 -0.38535 -0.38238 -0.37091 -0.36935 -0.36582 -0.36313 -0.35549 -0.34613 -0.34189 -0.33708 -0.32964 -0.32383 -0.31726 -0.31527 -0.30939 -0.30388 -0.30177 -0.30100 -0.29278 -0.28829 -0.26694 -0.25883 -0.25004 -0.24049 -0.22947 -0.22345 -0.21709 -0.20616 -0.20386 -0.19416 -0.07912 -0.05480 -0.03850 -0.03677 -0.03570 -0.02204 0.00504 0.02661 0.08439 0.08551 0.09181 0.09429 0.09597 0.10048 0.10591 0.10854 0.11169 0.11316 0.11610 0.12133 0.12870 0.13440 0.13602 0.13902 0.14401 0.14591 0.14900 0.15128 0.15520 0.15828 0.16109 0.16684 0.16944 0.17145 0.17242 0.17543 0.18514 0.18617 0.18779 0.18984 0.19271 0.19974 0.20877 0.21215 0.22339 0.22791 0.23499 0.24020 0.24332 0.24590 0.24859 0.25246 0.25607 0.25897 0.26201 0.26543 0.27188 0.27584 0.27888 0.28651 0.28813 0.29079 0.29152 0.29896 0.30330 0.30596 0.31261 0.31356 0.32171 0.32470 0.33593 0.33889 0.34773 0.34988 0.35515 0.35623 0.36215 0.36435 0.36780 0.37880 0.37887 0.38283 0.38595 0.39192 0.39347 0.39586 0.39980 0.40403 0.40890 0.41559 0.41815 0.42093 0.42476 0.42723 0.43192 0.43445 0.43823 0.44227 0.44904 0.45287 0.45751 0.47106 0.47529 0.48005 0.48336 0.48641 0.49572 0.51486 0.52166 0.53959 0.54437 0.55002 0.55531 0.57240 0.57398 0.57825 0.58739 0.59579 0.60431 0.61960 0.62641 0.62748 0.63449 0.63867 0.64448 0.64857 0.66783 0.67493 0.68043 0.70482 0.71711 0.72646 0.73194 0.73960 0.75336 0.77779 0.78560 0.80042 0.81997 0.85014 0.87190 0.87780 0.88594 0.89643 0.90016 0.90768 0.92144 0.92673 0.94485 0.94979 0.95665 0.97171 0.97835 0.99650 1.00627 1.01389 1.02088 1.03593 1.04416 1.05562 1.06250 1.07247 1.07912 1.09566 1.10027 1.10349 1.10922 1.11516 1.12624 1.13285 1.13589 1.14888 1.15718 1.16282 1.17335 1.19507 1.21306 1.22333 1.23683 1.24138 1.25866 1.27021 1.31439 1.32221 1.34503 1.39531 1.40417 1.43062 1.44592 1.47420 1.48687 1.53064 1.54138 1.61602 22.29936 22.32621 22.38410 22.47246 22.54536 22.56021 22.56357 22.57809 22.58543 22.59907 22.60638 22.61590 22.63595 22.64259 22.65386 22.67586 22.68733 22.69755 22.70947 22.73664 22.77765 22.80249 31.46930 31.50592 31.52862 31.55234 31.58993 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 N N N N N 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 H -0.476065 -0.286588 -0.080324 -0.063894 -0.002984 0.051736 0.415238 0.435330 0.186450 -0.022443 -0.563136 -0.550336 0.137109 -0.431878 -0.443505 -0.239867 -0.435483 -0.673938 -0.688379 0.403493 0.023401 -0.355669 -0.404968 -0.763343 -0.228318 -0.204695 -0.248040 0.306957 0.231595 0.223182 0.209287 0.261849 0.236518 0.235188 0.226104 0.258783 0.232601 0.228202 0.192757 0.220701 0.220023 0.219855 0.315767 0.285664 0.238947 0.237076 0.250318 0.225294 0.226842 0.227585 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N N N N C C C C C C C C C C C C C C C C C C C C C C -0.169108 -0.286588 -0.080324 -0.063894 -0.002984 0.051736 0.415238 0.435330 0.186450 -0.022443 -0.108359 -0.079200 0.137109 -0.195360 -0.208317 -0.013763 -0.176700 -0.020377 -0.027800 0.403493 0.023401 -0.039902 -0.119304 -0.037003 -0.003024 0.022147 -0.020454 0.00000 -1.05845174e+00 4.44003618e-01 8.84794970e-02 4.40544819e+02 1.11161260e+01 2.57856076e+02 1.06548545e+01 1.74170750e+01 1.82722888e+02 -7.1357 -2.5800 0.0005 0.0006 0.0009 5.0323 15.8660 20.8102 21.7568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7826 20.7056 21.6905 36.5956 42.5776 46.5870 64.6379 68.7891 82.5832 117.5024 122.2345 148.0229 157.5226 174.1497 183.5067 205.3180 209.8508 217.8863 264.2653 276.0284 292.8108 316.0203 335.1351 347.1436 356.7979 367.4615 406.7297 411.3229 453.8755 475.0967 509.1546 512.9810 517.3244 527.6984 554.5972 584.4874 598.2376 615.6159 622.1842 624.2715 645.6701 663.2911 675.4384 689.7223 702.8336 715.2814 772.0656 772.4430 780.4140 783.5551 788.1100 800.8123 808.3342 828.0380 841.1440 860.4542 874.2030 907.6159 933.7022 940.5359 968.1283 978.5303 987.1780 991.9085 992.9308 999.1321 1005.6826 1008.1657 1026.6937 1033.0418 1046.1303 1049.4414 1057.6485 1065.3333 1081.7462 1086.3695 1098.2224 1110.1185 1169.5345 1172.5439 1177.2671 1191.7106 1207.2016 1231.0329 1238.5345 1246.1902 1265.1451 1271.0718 1284.8345 1315.8621 1321.6437 1323.8073 1326.9500 1369.5678 1374.4970 1382.0903 1383.9843 1389.9733 1390.7341 1395.3569 1405.8946 1416.6640 1448.1442 1450.9009 1460.8959 1461.7542 1463.0831 1468.9352 1473.9362 1475.3329 1482.0190 1484.4805 1488.1021 1494.6542 1498.7401 1533.8553 1579.0055 1596.1284 1598.4452 1604.8364 1613.9631 2971.4337 2980.4232 2995.9808 2997.0509 2999.7981 3042.0095 3052.9796 3065.9240 3077.3630 3077.6377 3085.2932 3085.5007 3118.3557 3127.0131 3128.8936 3132.3410 3140.9826 3154.3384 3159.7941 3172.3402 3188.1380 3205.9370 3532.1872 1.1637 4.5010 2.7484 3.7028 4.0928 3.9902 3.8016 3.1375 3.0079 4.5360 4.3193 3.5920 4.1189 3.4329 1.8540 1.5654 1.3345 4.2789 3.8180 5.2109 3.3017 3.3014 3.0573 2.8682 4.8393 4.3953 4.7603 2.9755 2.6232 4.1461 2.5115 3.5332 2.5012 4.0099 3.0096 6.5881 5.2515 6.4426 4.0094 6.1576 4.2011 5.3175 9.5609 5.4780 2.0665 4.2732 1.4329 1.6717 2.0874 2.1419 1.4860 4.4341 1.9656 1.6933 4.3859 1.2470 2.7201 1.3624 6.8044 1.4085 2.3494 1.3502 6.1815 1.3446 4.1368 2.1934 1.3006 2.8301 2.4959 1.8110 2.9254 1.5926 1.9981 1.9564 2.4386 1.8750 1.7530 1.6383 1.5412 1.3693 1.1728 1.2259 2.6517 1.4170 2.2877 1.4635 1.7814 1.4921 5.0903 1.4637 2.7491 1.8034 1.7635 4.3130 3.5226 1.2359 3.1659 1.8487 1.3728 4.8791 5.5797 2.2259 2.5123 2.4851 1.9970 1.0983 1.1954 1.1070 1.0569 1.1907 1.1133 2.0981 1.1242 2.2155 1.2890 7.3437 5.9192 6.9120 6.5637 6.2374 5.9153 1.0372 1.0347 1.0603 1.0378 1.0620 1.0989 1.0990 1.0995 1.0991 1.0972 1.1010 1.1010 1.0857 1.0918 1.0853 1.0996 1.0907 1.0992 1.0963 1.0974 1.0952 1.0970 1.0755 0.0002 0.0011 0.0008 0.0029 0.0044 0.0051 0.0094 0.0087 0.0121 0.0369 0.0380 0.0464 0.0602 0.0613 0.0368 0.0389 0.0346 0.1197 0.1571 0.2339 0.1668 0.1943 0.2023 0.2036 0.3630 0.3497 0.4640 0.2966 0.3184 0.5514 0.3836 0.5478 0.3944 0.6579 0.5454 1.3260 1.1073 1.4386 0.9145 1.4139 1.0319 1.3784 2.5699 1.5354 0.6014 1.2881 0.5033 0.5877 0.7490 0.7748 0.5438 1.6754 0.7567 0.6840 1.8283 0.5440 1.2248 0.6612 3.4951 0.7341 1.2974 0.7617 3.5492 0.7795 2.4030 1.2901 0.7750 1.6948 1.5501 1.1387 1.8863 1.0334 1.3169 1.3082 1.6813 1.3038 1.2457 1.1896 1.2420 1.1092 0.9577 1.0257 2.2768 1.2652 2.0676 1.3391 1.6799 1.4203 4.9509 1.4932 2.8292 1.8621 1.8295 4.7664 3.9211 1.3910 3.5728 2.1044 1.5643 5.5971 6.4978 2.6320 3.1041 3.0823 2.5112 1.3826 1.5076 1.4074 1.3528 1.5269 1.4407 2.7241 1.4668 2.9160 1.7058 10.1797 8.6952 10.3750 9.8809 9.4649 9.0785 5.3955 5.4154 5.6074 5.4925 5.6309 5.9914 6.0351 6.0891 6.1327 6.1230 6.1751 6.1756 6.2205 6.2900 6.2599 6.3567 6.3399 6.4440 6.4490 6.5069 6.5589 6.6433 7.9055 0.3924 0.0327 0.3463 0.2353 0.0425 0.3443 0.1711 0.4021 0.6076 0.8957 0.9137 0.7245 0.1601 0.1617 0.6251 0.9257 1.5571 3.0152 0.4328 6.1660 0.8289 6.3170 0.5362 4.9008 3.5779 3.0256 2.1370 0.0001 6.9222 5.4081 35.7845 18.2752 11.0243 12.1209 25.0114 2.7658 1.5239 0.4232 0.6299 0.2974 5.4607 0.2285 10.6539 36.7422 36.9390 27.5413 16.1657 56.5243 30.2173 22.1558 13.0905 5.6250 31.0901 11.0462 5.4270 0.0196 16.4843 0.3866 53.0425 9.7966 0.1863 0.6050 1.6008 0.2723 22.4863 3.8867 2.3403 4.0524 1.2997 1.5629 29.9395 5.1490 5.8369 10.1212 1.8188 2.4219 22.2447 9.5989 7.6758 4.4170 2.8794 11.4512 18.8867 0.4581 25.2986 7.4779 2.4294 4.8217 33.2648 1.2165 183.5068 26.2797 52.2865 11.3090 29.1367 25.2057 43.0506 47.4575 62.3904 80.4451 119.0530 34.9118 11.7410 28.6874 25.5658 11.9758 23.2033 1.4749 6.9920 43.3707 8.2880 221.6722 15.1658 108.9367 12.1235 255.0558 629.5339 8.0944 3.3025 93.0841 15.9904 28.5448 38.8186 24.0888 9.3228 26.7431 4.2673 0.3613 84.7777 24.6447 26.4112 1.9140 86.7755 0.5663 23.9040 0.0243 12.7728 25.4163 40.3993 21.2315 35.9912 4.7858 2.4928 53.1977 7 7 7 7 7 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 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 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