Gaussian 09 GINC-KIMIK2070 CBGUSER 000283290 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.24029999999976 0 1 AuxInfo=1/0/N:12,21,26,10,19,20,24,25,8,9,16,17,22,23,6,7,11,14,18,13,15,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:51OO1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s1s5;s4;s2s4;s13;s1s3;s14;s14;s15;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10787.inp" -scrdir="/scratch/" chk=000283290.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 000283290 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 11 15 13 15 5 12 13 6 7 11 8 27 28 9 29 30 10 31 32 10 33 34 35 36 37 38 39 40 41 14 16 17 18 19 42 20 43 22 23 21 44 21 45 46 24 47 25 48 26 49 26 50 51 1.4588 1.3772 1.2234 1.2105 1.5164 1.4846 1.4058 1.551 1.5486 1.5523 1.5317 1.1072 1.1135 1.5343 1.1064 1.1078 1.5327 1.1078 1.1073 1.5317 1.1123 1.1063 1.1062 1.1067 1.1056 1.1073 1.1025 1.1127 1.1023 1.5029 1.4003 1.4004 1.4841 1.398 1.0904 1.3978 1.0899 1.4029 1.4029 1.3989 1.089 1.3991 1.0889 1.0892 1.3973 1.093 1.3958 1.0991 1.3991 1.0894 1.4001 1.0889 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 A92 A93 A94 11 5 5 12 4 4 4 6 6 7 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 1 1 1 5 5 37 4 4 4 39 39 40 2 2 4 13 13 16 1 1 3 14 14 19 14 14 20 15 15 22 16 16 21 17 17 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 12 13 13 6 7 11 7 11 11 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 5 37 38 37 38 38 39 40 41 40 41 41 4 14 14 16 17 17 3 18 18 19 42 42 20 43 43 22 23 23 21 44 44 21 45 45 20 46 46 24 47 47 25 48 48 26 49 49 26 50 50 25 51 51 118.2879 117.0492 119.9858 118.8318 108.2139 110.1226 108.5698 109.547 109.2263 111.1029 112.852 108.8585 110.2792 109.8642 109.3297 105.3876 112.1169 110.5109 109.213 108.7913 109.2289 106.8315 111.9106 110.1063 109.1925 109.8264 109.9712 105.6414 111.4936 109.9339 109.4352 110.1781 110.1007 105.5266 110.6822 110.0468 109.9107 110.0082 110.0146 106.0773 108.3996 110.3473 103.2081 111.9985 112.4209 110.0988 110.2146 110.7614 112.164 109.2792 106.779 107.5052 121.4226 120.9592 117.5363 119.2403 120.0756 120.6032 122.0834 109.465 128.451 119.528 120.1055 120.3629 119.5393 120.0822 120.3776 118.7141 120.8174 120.465 120.0979 119.8539 120.0465 120.0875 119.8857 120.0261 120.1415 119.9321 119.9256 119.5225 119.7457 120.7316 119.6998 119.3436 120.9566 120.0675 119.8601 120.0725 119.9346 120.0617 120.0036 120.3099 119.8552 119.835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 15 15 15 11 11 12 12 12 13 13 13 5 5 5 13 13 13 5 5 12 12 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 4 4 4 6 6 6 7 7 7 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 2 2 4 4 13 13 17 17 13 13 16 16 1 1 3 3 14 14 42 42 14 14 43 43 15 15 23 23 15 15 22 22 16 16 44 44 17 17 45 45 18 18 47 47 18 18 48 48 22 22 49 49 23 23 50 50 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 11 15 15 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 37 38 3 18 6 7 11 6 7 11 39 40 41 39 40 41 2 14 2 14 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 1 37 38 1 37 38 1 37 38 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 16 17 16 17 19 42 19 42 20 43 20 43 22 23 22 23 21 44 21 44 21 45 21 45 24 47 24 47 25 48 25 48 20 46 20 46 19 46 19 46 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 51 109.1501 -13.8333 -131.4469 4.9626 -175.2971 148.9704 29.2551 -92.5885 -54.1366 -173.8519 64.3045 -67.2037 53.8517 173.9691 135.6276 -103.317 16.8004 4.0923 -179.1683 160.5779 -22.6826 -173.1749 -50.926 64.2333 -53.0984 69.1504 -175.6903 68.8026 -168.9486 -53.7892 173.0258 -65.4218 51.821 54.1227 175.675 -67.0821 -66.6464 54.9059 172.1488 63.6273 -174.3939 -49.8096 -178.5735 -56.5947 67.9896 -57.6156 64.3632 -171.0525 54.3812 -68.0674 176.3738 -67.3013 170.2501 54.6914 177.5024 55.0539 -60.5049 -56.7219 65.7685 -178.7692 -179.2554 -56.765 58.6973 64.4737 -173.0359 -57.5736 -54.7289 -176.5363 66.9953 67.879 -53.9283 -170.3967 -176.2743 61.9184 -54.55 55.9345 177.7645 -65.7286 -66.4155 55.4145 171.9213 177.5969 -60.5731 55.9338 -72.9113 103.838 110.3333 -72.9174 177.3497 -1.9637 0.618 -178.6954 -177.1453 2.5128 -0.4409 179.2173 -158.7776 21.8891 20.9414 -158.3919 -0.3655 -179.8967 178.9461 -0.5851 0.0108 179.7132 -179.6464 0.0561 -179.6398 0.1635 -0.304 179.4992 179.5543 -0.4364 0.2326 -179.7581 -0.0593 -179.7244 179.4711 -0.194 0.238 179.9031 -179.464 0.2011 0.138 -179.8943 -179.6632 0.3044 0.0052 179.863 179.9957 -0.1465 0.0981 -179.9426 -179.8695 0.0898 -0.1702 179.8704 179.9718 0.0124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 306 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 18269 LenP2D= 56230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 9.37D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00347 0.00469 0.00516 0.00604 0.00628 0.00761 0.01013 0.01052 0.01303 0.01718 0.01727 0.01783 0.01979 0.02049 0.02062 0.02090 0.02093 0.02095 0.02099 0.02102 0.02104 0.02107 0.02107 0.02108 0.02108 0.02110 0.02117 0.02119 0.02127 0.02212 0.02968 0.03607 0.03798 0.03947 0.04138 0.04707 0.04738 0.04813 0.04968 0.05400 0.05563 0.05621 0.05715 0.05883 0.06275 0.06694 0.07143 0.07372 0.07513 0.07960 0.08167 0.08237 0.08322 0.08463 0.08783 0.09117 0.11628 0.12031 0.12254 0.13671 0.14132 0.15612 0.15742 0.15950 0.15979 0.15984 0.15999 0.16000 0.16000 0.16001 0.16004 0.16021 0.16048 0.16128 0.16287 0.17125 0.20429 0.21493 0.21947 0.21991 0.22000 0.22026 0.22929 0.23491 0.23620 0.24831 0.24915 0.25017 0.25435 0.26125 0.26516 0.26912 0.27782 0.27890 0.28494 0.28873 0.29357 0.30604 0.31116 0.32030 0.32267 0.32535 0.32553 0.32826 0.32847 0.32884 0.32919 0.32939 0.32970 0.32994 0.33004 0.33052 0.33194 0.33299 0.33620 0.33932 0.34157 0.34471 0.34770 0.34782 0.34831 0.34884 0.34916 0.34937 0.34945 0.35051 0.35335 0.37260 0.38006 0.41586 0.41658 0.41750 0.41846 0.44403 0.45328 0.45462 0.45524 0.45671 0.45828 0.45947 0.46164 0.47924 0.49483 0.55572 0.81899 0.96700 RFO step: Lambda=-6.28435786D-08. 1 2 0.00161534 0.00000060 0.00000024 0.00000004 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 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0.00024 0.00016 0.00020 0.00016 0.00023 0.00027 0.00023 -0.00011 -0.00008 -0.00007 -0.00011 -0.00008 -0.00007 -0.00012 -0.00009 -0.00008 0.00005 -0.00001 0.00001 0.00000 -0.00005 -0.00003 -0.00001 -0.00006 -0.00005 -0.00005 0.00022 0.00051 0.00078 0.00016 0.00012 -0.00010 -0.00015 -0.00019 -0.00011 0.00009 0.00016 0.00046 0.00047 0.00039 0.00041 0.00005 -0.00003 0.00010 0.00002 -0.00003 0.00004 -0.00010 -0.00003 -0.00005 0.00000 -0.00006 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00004 0.00009 0.00004 -0.00002 0.00002 -0.00009 -0.00005 0.00006 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00005 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 2.82048 2.64274 2.41569 2.37662 2.88321 2.80587 2.64346 2.95929 2.94613 2.93362 2.92564 2.09559 2.08140 2.92690 2.08771 2.09490 2.91748 2.09489 2.09212 2.91724 2.09121 2.09243 2.09167 2.09772 2.08182 2.07910 2.08567 2.08676 2.07598 2.85857 2.67950 2.68209 2.82133 2.66613 2.06909 2.66879 2.07118 2.68245 2.68267 2.67441 2.07035 2.67330 2.07057 2.07078 2.66387 2.06925 2.66627 2.06681 2.67515 2.06983 2.67489 2.06999 2.07082 2.05777 2.06157 2.08320 2.09728 1.90513 1.90932 1.90429 1.88768 1.90820 1.94876 1.98752 1.86129 1.91650 1.90188 1.92292 1.86903 1.97885 1.93124 1.88318 1.90280 1.89234 1.87199 1.95538 1.92530 1.89122 1.91031 1.92670 1.85210 1.94721 1.92033 1.89149 1.92139 1.92535 1.85566 1.92673 1.92785 1.90681 1.92536 1.90896 1.86703 1.92855 1.89270 1.84540 1.94649 1.91060 1.93751 1.95903 1.91621 1.91051 1.90059 1.89045 1.88546 2.14517 2.06785 2.06955 2.05818 2.13788 2.08135 2.15295 1.95240 2.17783 2.10153 2.07020 2.11127 2.10010 2.08804 2.09474 2.05772 2.13296 2.09251 2.09626 2.09224 2.09463 2.09631 2.09130 2.09556 2.09041 2.09676 2.09596 2.09528 2.06967 2.11824 2.09162 2.08129 2.11018 2.09479 2.09318 2.09521 2.09743 2.09173 2.09401 2.09474 2.09430 2.09414 2.03448 -0.10392 -2.18295 -0.03682 3.10687 2.53370 0.47132 -1.66519 -0.91135 -2.97374 1.17294 -1.24020 0.87630 2.94324 2.20739 -1.95929 0.10764 -0.17373 2.92951 2.65810 -0.52185 -2.99197 -0.89368 1.12565 -0.91607 1.18223 -3.08163 1.20935 -2.97554 -0.95622 3.00859 -1.13050 0.91254 0.93534 3.07944 -1.16070 -1.16490 0.97920 3.02224 1.06909 -3.10749 -0.95642 -3.13171 -1.02510 1.12596 -1.04354 1.06307 -3.06905 0.95155 -1.18128 3.08137 -1.12376 3.02660 1.00606 3.11365 0.98082 -1.03971 -0.99285 1.14501 -3.11595 3.13061 -1.01471 1.00751 1.09799 -3.04734 -1.02512 -0.94442 -3.07856 1.15548 1.19694 -0.93721 -2.98636 -3.05384 1.09520 -0.95395 0.96367 3.09927 -1.13493 -1.17358 0.96202 3.01101 3.06705 -1.08053 0.96845 -0.66865 2.35668 2.50957 -0.74828 3.05912 -0.06209 0.02990 -3.09130 -3.03706 0.07770 -0.01321 3.10155 3.08061 -0.06434 -0.05886 3.07938 -0.02293 3.13026 3.09778 -0.03221 -0.01045 3.12462 -3.12511 0.00996 -3.14098 0.00267 0.00388 -3.13565 -3.14052 -0.01326 -0.00234 3.12491 -0.00098 -3.13067 3.12900 -0.00069 0.01761 -3.13589 -3.11744 0.01225 -0.00193 3.14135 3.13755 -0.00235 -0.00115 3.13681 -3.12816 0.00979 -0.00157 -3.13989 3.13833 0.00001 0.00311 3.14144 -3.13484 0.00349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.006749 0.001615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.103589e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 11 15 13 15 5 12 13 6 7 11 8 27 28 9 29 30 10 31 32 10 33 34 35 36 37 38 39 40 41 14 16 17 18 19 42 20 43 22 23 21 44 21 45 46 24 47 25 48 26 49 26 50 51 1.4925 1.3985 1.2783 1.2576 1.5258 1.4848 1.3989 1.566 1.559 1.5524 1.5482 1.109 1.1014 1.5488 1.1048 1.1086 1.5439 1.1086 1.1071 1.5437 1.1066 1.1073 1.1069 1.1101 1.1016 1.1002 1.1037 1.1043 1.0986 1.5127 1.4179 1.4193 1.493 1.4109 1.0949 1.4123 1.096 1.4195 1.4196 1.4152 1.0956 1.4146 1.0957 1.0958 1.4097 1.095 1.4109 1.0937 1.4156 1.0953 1.4155 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 A92 A93 A94 11 5 5 12 4 4 4 6 6 7 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 1 1 1 5 5 37 4 4 4 39 39 40 2 2 4 13 13 16 1 1 3 14 14 19 14 14 20 15 15 22 16 16 21 17 17 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 12 13 13 6 7 11 7 11 11 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 5 37 38 37 38 38 39 40 41 40 41 41 4 14 14 16 17 17 3 18 18 19 42 42 20 43 43 22 23 23 21 44 44 21 45 45 20 46 46 24 47 47 25 48 48 26 49 49 26 50 50 25 51 51 117.9035 118.1209 119.3553 120.1629 109.1619 109.4063 109.1094 108.1494 109.3309 111.6462 113.8716 106.6541 109.8051 108.9714 110.1728 107.0865 113.3746 110.6498 107.9022 109.0235 108.422 107.2603 112.0357 110.3111 108.3583 109.4527 110.3913 106.1184 111.5643 110.0266 108.3787 110.0874 110.3134 106.3214 110.3945 110.4597 109.2506 110.3149 109.3739 106.9735 110.4984 108.4333 105.7399 111.5218 109.4775 111.011 112.2454 109.7866 109.4622 108.8979 108.3158 108.0307 122.905 118.4794 118.5813 117.9249 122.4903 119.2523 123.354 111.8694 124.7764 120.4082 118.6148 120.9664 120.3275 119.6357 120.0189 117.8959 122.2115 119.8923 120.1072 119.8752 120.0142 120.1094 119.8235 120.066 119.7712 120.1372 120.0881 120.0507 118.5839 121.3653 119.8403 119.2494 120.9051 120.0224 119.9308 120.0468 120.1739 119.8479 119.9779 120.0199 119.9942 119.9856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 15 15 15 11 11 12 12 12 13 13 13 5 5 5 13 13 13 5 5 12 12 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 4 4 4 6 6 6 7 7 7 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 2 2 4 4 13 13 17 17 13 13 16 16 1 1 3 3 14 14 42 42 14 14 43 43 15 15 23 23 15 15 22 22 16 16 44 44 17 17 45 45 18 18 47 47 18 18 48 48 22 22 49 49 23 23 50 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 11 15 15 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 5 37 38 3 18 6 7 11 6 7 11 39 40 41 39 40 41 2 14 2 14 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 1 37 38 1 37 38 1 37 38 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 16 17 16 17 19 42 19 42 20 43 20 43 22 23 22 23 21 44 21 44 21 45 21 45 24 47 24 47 25 48 25 48 20 46 20 46 19 46 19 46 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 116.542 -5.9676 -125.0849 -2.1219 178.0015 145.1932 27.026 -95.3827 -52.2103 -170.3774 67.2139 -71.0831 50.1841 168.6095 126.4657 -112.267 6.1583 -9.9822 167.8536 152.2535 -29.9106 -171.4571 -51.2281 64.4737 -52.5048 67.7242 -176.574 69.256 -170.5149 -54.8131 172.4121 -64.743 52.3193 53.6149 176.4598 -66.4779 -66.7084 56.1365 173.1987 61.3141 -178.0018 -54.7523 -179.3666 -58.6825 64.567 -59.7382 60.9458 -175.8046 54.5233 -67.6786 176.5532 -64.3935 173.4045 57.6363 178.394 56.192 -59.5762 -56.9 65.5879 -178.5448 179.3617 -58.1504 57.7169 62.8968 -174.6153 -58.748 -54.1046 -176.3837 66.208 68.5856 -53.6935 -171.1018 -174.9653 62.7557 -54.6527 55.2115 177.5756 -65.027 -67.2414 55.1227 172.52 175.7294 -61.9065 55.4908 -38.3084 135.015 143.7587 -42.9179 175.2652 -3.5638 1.719 -177.1101 -174.0002 4.4586 -0.762 177.6968 176.4798 -3.713 -3.3948 176.4124 -1.3169 179.3523 177.4843 -1.8466 -0.597 179.0249 -179.0499 0.572 -179.962 0.1525 0.2262 -179.6594 -179.9393 -0.7599 -0.1359 179.0435 -0.0566 -179.3719 179.2733 -0.0421 1.0099 -179.6744 -178.6111 0.7047 -0.1139 179.9842 179.7685 -0.1335 -0.0663 179.7263 -179.2319 0.5607 -0.0886 -179.9001 179.8132 0.0017 0.1791 179.9906 -179.6132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.24029999999976 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0.02468 -0.02120 -0.01471 0.01643 -0.04634 -0.02001 -0.04303 -0.05826 0.00913 0.00535 0.02124 -0.06523 -0.08864 -0.00552 0.02348 0.04157 0.04266 -0.04348 -0.07322 0.04381 0.04325 -0.00323 -0.01374 0.02092 0.02311 -0.02916 -0.00538 0.01353 -0.00248 -0.00225 0.03414 -0.02756 -0.02872 0.04342 -0.02183 0.08052 -0.01727 -0.03718 -0.00389 0.02254 0.00174 0.00775 0.01385 -0.03987 0.02621 0.00699 -0.02724 0.00800 -0.00120 -0.01882 0.01394 -0.06548 -0.07349 0.05137 0.03688 -0.01272 -0.03799 0.04616 0.00769 0.03192 -0.01557 -0.02543 0.05185 0.04890 -0.01270 -0.03956 0.03576 -0.00337 -0.01050 0.05467 -0.02673 0.07004 -0.03281 -0.02092 -0.01500 -0.06943 -0.03329 0.15970 -0.00549 -0.02054 0.02039 -0.05143 -0.04746 -0.06016 0.01835 0.00604 0.05777 0.07099 0.07197 0.04123 0.00859 0.09472 0.05822 -0.01577 -0.14716 -0.04165 0.06771 -0.32750 0.62206 0.12041 -0.32197 0.52000 0.23099 0.05057 0.01153 0.31401 -0.41217 -0.15843 0.45940 -0.17427 -0.04088 0.22398 -0.08586 -0.06562 -0.32798 -0.06228 -0.31984 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0.02021 0.02260 0.00283 -0.00073 0.00215 0.00093 -0.00180 -0.01593 -0.01471 0.00545 0.00162 0.00185 0.00645 0.00506 0.00445 0.00151 0.00233 0.00302 -0.00217 -0.00184 0.02223 -0.00045 0.22563 -0.11442 0.29342 -0.01399 -0.14790 -0.24190 -0.13199 -0.16379 -0.56162 0.47567 0.15902 -0.46371 0.14220 0.00326 -0.06346 0.10024 0.07913 -0.07452 -0.08563 -0.06946 0.30607 0.15025 -0.10822 -0.07198 -0.06352 -0.04917 0.17776 0.16092 -0.27804 0.10550 -0.43122 0.09572 -0.12193 0.77969 0.18467 0.28784 0.08109 0.05536 -0.45183 -0.13290 -0.18821 0.06035 0.04589 -0.15557 -0.11776 0.12005 -0.20853 -0.03314 -0.33194 -0.17527 0.16492 0.72124 -0.18934 0.14079 0.07762 -0.01240 -0.02036 -0.16502 -0.21734 0.33301 0.48348 0.13212 0.18799 0.01712 0.03555 -1.27687 -2.29482 -0.19898 -0.11780 0.74569 0.59176 -0.86799 -0.54197 0.69370 0.35612 -0.18406 -0.06472 0.24352 0.08401 -0.26501 -0.40077 -0.01806 0.18566 0.33962 0.33173 -0.27774 0.01091 0.20949 0.01132 0.34507 -0.41365 -0.17963 -0.08268 0.54702 0.02781 0.01088 0.54293 -0.32531 0.18531 0.23291 -0.27807 0.13241 0.76051 -0.19012 0.81207 -1.72682 -2.23017 1.69930 0.21273 0.03465 0.29787 -0.58282 -0.28539 0.42609 -0.21353 -0.62346 0.62380 0.74297 0.10572 -0.31904 0.32654 -0.02581 -0.01749 0.36629 -0.20159 0.27112 -0.03759 -0.28532 0.03722 -0.26869 -0.06220 -0.61077 0.47219 0.08172 -0.41165 0.19698 0.39977 0.08626 0.13266 -0.09632 0.54327 -0.45692 -0.42549 -0.21655 0.22900 -0.20792 0.15786 0.32238 -0.04480 -0.12976 -0.32162 0.77555 -1.87587 -0.53279 0.86370 -1.27982 -0.71248 -0.09574 0.03583 -0.97204 1.52738 0.65423 -1.42853 0.55798 0.03693 -0.80785 0.53171 0.39000 1.31260 0.54749 1.31030 0.02931 0.61060 -0.83984 0.16677 1.27765 -1.64336 -0.90102 0.44780 0.38495 -0.10710 0.03797 -0.02385 -0.03067 -0.06246 0.00920 0.00655 0.10347 -0.00788 -0.00962 0.00179 0.02953 0.07152 -0.05828 0.00633 0.00101 -0.03314 0.00445 0.05685 -0.02058 0.00681 0.02872 0.00823 0.00664 -0.02870 0.00860 -0.00057 -0.00262 -0.00372 -0.00063 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.9339 2.5350 -3.6523 4.5429 -146.4569 -142.7896 -156.1124 -4.8639 -7.8568 -0.9809 1.9961 5.6633 -7.6594 -4.8639 -7.8568 -0.9809 -107.6985 115.9118 46.7655 23.8704 87.9291 -44.7213 -17.6474 25.2078 10.8835 8.4151 -7432.7045 -5057.6591 -964.4579 -510.9308 -427.6550 -352.5625 112.4472 -307.3647 127.7711 -2099.6995 -1593.8294 -1017.1756 -76.6337 -23.9224 -153.0091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:12,21,26,10,19,20,24,25,8,9,16,17,22,23,6,7,11,14,18,13,15,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:51OO1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s1s5;s4;s2s4;s13;s1s3;s14;s14;s15;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2520037 0.1289199 0.0945114 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= 301 302 302 303 303 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 17969 LenP2D= 55060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 9.86D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 298 298 298 299 299 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1131.77193092696 -1131.70743094672 0.064499980249 -1132.05239546804 -0.344964521323 -1132.12389787244 -0.071502404402 -1132.26767083861 -0.143772966166 -1132.27324862960 -0.005577790994 -1132.27404602600 -0.000797396401 -1132.27423667881 -0.000190652812 -1132.27426643805 -0.000029759232 -1132.27435658608 -0.000090148038 -1132.27437004772 -0.000013461639 -1132.27436349807 0.000006549653 -1132.27437148737 -0.000007989298 -1132.27437182457 -0.000000337206 -1132.27437182942 -0.000000004849 -1132.27437182961 -0.000000000186 -1132.27437182974 -0.000000000136 -1132.27437182975 -0.000000000004 -1132.27437183 18 1.127657940958e+03 -7.329568891152e+03 2.723768832526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 402653184 MDV= 402455563 LenX= 402455563 LenY= 402359022 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. -3.67411813e-01 9.97357682e-01 -1.43691739e+00 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 8 8 8 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 1 1 0.006715995 0.014102041 -0.000801193 0.014562661 -0.021102907 0.066384040 -0.031097081 -0.060346476 0.013944639 -0.005391509 0.016391702 -0.006833738 0.010659306 0.002767319 0.006161850 0.008981146 -0.002109021 0.010734478 -0.002798389 0.003568298 -0.002538246 0.002313273 -0.007000454 0.002492308 -0.008183561 -0.004191185 0.000078507 -0.002305670 -0.008372640 0.000158466 0.007395291 -0.000162677 0.008843034 -0.000896205 -0.000089051 -0.005515986 -0.014803178 0.011069396 -0.054614571 -0.008277751 -0.009318839 0.000048150 0.013783624 0.050904106 -0.012212711 -0.003961101 0.001883715 0.006307946 0.002812822 -0.004985110 -0.004461572 0.000469877 -0.009194045 0.004304292 -0.003244361 0.008342660 0.005358431 0.008326383 -0.000632655 -0.006189876 0.005658429 0.009802266 -0.002825341 -0.006166989 -0.007398759 0.002833904 0.012635203 0.003092567 -0.001110581 -0.010399770 -0.001895226 0.001818705 0.004699346 0.006780645 -0.004419831 -0.006215619 0.009131810 -0.004784583 -0.001566617 0.000306780 -0.003183517 -0.004859244 -0.001417052 -0.007204386 0.001376228 -0.000174386 -0.000996406 0.001221708 -0.000357782 0.001131060 -0.000829713 -0.000540649 -0.000199045 0.000580409 0.000588100 0.000252798 0.003304836 -0.000962512 -0.002596513 0.000253175 0.000835115 -0.001366518 -0.000775568 -0.000876263 0.000052639 0.002094761 0.001077217 -0.001355096 0.000586333 0.002615517 -0.001173012 0.004128034 -0.006970560 -0.004009199 -0.002207925 0.000489348 -0.000979677 0.009304778 -0.003703151 -0.002437466 0.001734111 -0.003067617 0.003852364 -0.002750284 -0.000445959 0.002102488 0.000458731 -0.003486361 -0.001860189 -0.001214550 0.004018384 0.001835552 0.003690129 0.000037412 -0.002904799 0.002176285 0.003858639 -0.001016174 0.000499954 -0.001655303 0.000677417 -0.008299192 0.002574523 0.001644567 -0.003992099 0.000144367 0.000342316 0.001941177 0.003274084 -0.002286639 -0.002127630 0.002800626 -0.001483091 0.066384040 0.011262185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1132.29796377561 -1132.29798434630 -0.000020570695 -1132.29798390646 0.000000439837 -1132.29798447855 -0.000000572087 -1132.29798451960 -0.000000041050 -1132.29798453252 -0.000000012921 -1132.29798453283 -0.000000000308 -1132.29798453285 -0.000000000020 -1132.29798453291 -0.000000000063 -1132.29798453 9 1.126524868368e+03 -7.228189245705e+03 2.673899707091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 402653184 MDV= 402455563 LenX= 402455563 LenY= 402359022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 V V -18.805115 -18.759678 -18.728072 -14.031395 -10.030190 -9.995375 -9.954559 -9.942298 -9.932006 -9.925765 -9.923174 -9.921538 -9.920961 -9.919893 -9.919573 -9.919253 -9.915449 -9.914800 -9.914152 -9.912266 -9.910505 -9.897123 -9.888525 -9.886949 -9.886592 -9.886491 -1.004929 -0.940169 -0.928639 -0.848558 -0.791387 -0.783197 -0.753972 -0.709838 -0.696543 -0.688381 -0.681893 -0.680696 -0.670538 -0.637059 -0.635161 -0.581830 -0.574979 -0.557579 -0.554664 -0.547093 -0.537843 -0.515264 -0.500010 -0.486583 -0.476555 -0.460441 -0.447100 -0.440293 -0.430294 -0.425769 -0.421358 -0.412573 -0.408542 -0.398478 -0.396720 -0.390183 -0.388893 -0.387558 -0.385156 -0.381433 -0.377604 -0.370251 -0.366122 -0.349336 -0.342963 -0.339525 -0.332781 -0.330463 -0.324856 -0.323728 -0.318789 -0.316932 -0.313086 -0.309162 -0.303417 -0.296237 -0.293251 -0.275262 -0.270035 -0.261379 -0.255091 -0.240544 -0.239298 -0.233460 -0.231925 -0.231447 -0.203289 -0.192421 -0.089097 -0.067405 -0.049873 -0.043801 -0.003427 -0.000145 0.044283 0.066193 0.084309 0.087194 0.091208 0.092718 0.093769 0.099413 0.105223 0.111706 0.119253 0.121089 0.124385 0.125998 0.131761 0.132812 0.135342 0.135965 0.138338 0.144644 0.148565 0.152083 0.156369 0.157182 0.162576 0.169205 0.172197 0.176039 0.188990 0.196006 0.198566 0.201087 0.203261 0.205330 0.209765 0.212745 0.216676 0.220235 0.223666 0.228147 0.234169 0.241577 0.245255 0.249642 0.256807 0.261907 0.265866 0.269647 0.271685 0.275773 0.277275 0.285765 0.290288 0.292736 0.299011 0.301206 0.309405 0.313842 0.321397 0.324733 0.332127 0.337037 0.340894 0.342741 0.345448 0.354640 0.354660 0.356543 0.360716 0.363234 0.367100 0.376944 0.377761 0.381412 0.388904 0.394969 0.397113 0.401118 0.404451 0.405357 0.407697 0.413022 0.417754 0.419256 0.426976 0.428861 0.438058 0.447562 0.454907 0.464176 0.467959 0.474839 0.479874 0.483327 0.484855 0.494450 0.500321 0.510118 0.516595 0.523632 0.539741 0.546345 0.554204 0.563397 0.573713 0.582290 0.588221 0.594391 0.605436 0.613090 0.615632 0.624238 0.627323 0.631215 0.659386 0.665647 0.672411 0.692045 0.694632 0.710393 0.718190 0.744052 0.747042 0.760664 0.765286 0.789714 0.807278 0.833823 0.852952 0.872883 0.881358 0.895460 0.897981 0.903247 0.905886 0.916866 0.924188 0.930480 0.946287 0.954869 0.961746 0.977553 0.988111 0.996834 1.014772 1.020560 1.026114 1.041865 1.045139 1.051369 1.073359 1.087702 1.101029 1.111282 1.114957 1.119309 1.129685 1.141093 1.145661 1.164407 1.176637 1.186180 1.195209 1.203185 1.228344 1.243275 1.262252 1.265341 1.275837 1.280354 1.298874 1.308045 1.326874 1.336085 1.352565 1.391460 1.437722 1.479104 1.483374 1.494433 1.613246 1.716028 1.759342 1.817054 22.272038 22.304153 22.474911 22.486153 22.511872 22.542577 22.550745 22.571807 22.574097 22.585517 22.593701 22.625982 22.644400 22.655977 22.660319 22.668765 22.672899 22.678789 22.690600 22.709039 22.764174 22.771818 31.568919 41.532813 41.568402 41.595895 29.115468 29.116931 29.117049 22.046642 15.956331 15.956516 15.960794 15.956654 15.953678 15.956732 15.956217 15.953517 15.954426 15.955738 15.955153 15.955332 15.954443 15.956086 15.955961 15.955782 15.954550 15.956508 15.957981 15.957541 15.956524 15.958143 2.479419 2.414348 2.800692 2.032320 1.510210 1.500046 1.401424 1.602499 1.578011 1.621344 1.620186 1.609998 1.404752 1.616284 1.590655 1.571232 1.587763 1.481665 1.426076 1.418207 1.517983 1.578155 1.335000 1.223356 1.220508 1.419441 1.253722 1.399646 1.358531 1.265750 1.444474 1.410168 1.380805 1.303681 1.497977 1.343472 1.444833 1.270307 1.318813 1.207655 1.185904 1.179007 1.182252 1.645305 1.459226 1.463219 1.123591 1.242711 1.422967 1.198388 1.376257 1.409315 1.424194 1.537851 1.549572 1.331913 1.751628 1.351149 1.263947 1.510877 2.052423 1.307981 1.219035 1.171251 1.804072 1.911302 1.999063 2.295927 1.783598 1.675723 1.388580 1.387335 1.912939 1.917459 2.051497 1.510451 1.191708 1.385487 1.280895 1.218730 1.573225 1.700061 1.301541 1.139394 1.302377 1.201928 1.245884 1.167928 1.266883 1.318478 1.148211 1.328357 1.344510 1.477243 1.265527 1.339800 1.435210 1.433938 1.562091 1.254756 1.621306 1.714539 1.343965 1.436844 1.148747 1.367384 1.182239 1.424243 1.333420 1.502094 1.145579 1.381825 1.199750 1.457479 1.564739 1.321075 1.550233 1.380531 1.437348 1.461930 1.289072 1.759449 1.480321 1.491781 1.408788 1.516929 1.557422 1.602059 1.742630 1.477786 1.667347 1.805607 1.553968 1.547215 1.603724 1.607174 1.687419 1.621000 1.764591 1.813845 1.559328 1.776554 1.609769 1.807596 1.791721 1.542040 1.892329 1.644456 1.798122 1.840956 1.882850 2.070668 2.240103 1.912309 1.827726 1.941122 1.982118 1.851216 2.152042 2.320882 2.196834 2.312172 2.152516 2.191284 2.216027 1.981800 2.146013 2.003138 1.872489 2.286128 1.999379 2.160127 2.080553 2.345804 2.152226 2.195123 2.005765 2.138164 2.155649 2.120512 2.273151 2.248654 2.355382 2.188725 2.883633 2.280183 2.630511 2.171097 2.046273 2.145741 1.991979 2.379363 2.388009 2.422150 2.591192 2.298820 2.191624 2.307611 2.418733 2.324163 2.401436 2.720803 2.679263 2.931583 2.747130 2.905921 2.903216 2.788257 2.893233 2.878630 2.894637 2.896568 2.888098 2.944564 2.909231 2.924753 2.981335 2.921666 3.044516 2.972422 2.918526 3.014508 3.049968 2.958022 2.929188 2.741068 2.795216 2.810631 2.818334 2.650838 2.702413 2.664632 2.688684 2.724088 2.674771 2.682923 2.697526 2.859122 2.832928 2.818488 2.779878 2.745884 2.742507 2.884692 3.042174 2.874736 2.837555 2.927706 2.976073 2.972398 2.905163 2.956413 2.898686 2.954189 4.118052 5.104773 5.253333 5.332501 57.409735 57.408462 57.409420 57.415386 57.412246 57.405842 57.406060 57.398902 57.406531 57.402445 57.400920 57.410652 57.397868 57.390389 57.391562 57.377420 57.395764 57.395860 57.380783 57.391285 57.381144 57.381551 80.069662 105.847421 105.839182 105.842552 1.126524868368D+03 PT13673.800S 2018-03-30T10:17:06.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13231 0.85934 0.94123 0.89978 1.02177 1.19627 1.23297 0.16578 0.37996 0.44411 1.13241 0.85925 0.96631 0.85328 1.15537 1.19307 1.07075 0.39801 0.36369 0.24494 1.13243 0.85923 0.96954 0.84529 1.26922 1.08457 1.06291 0.41269 0.21744 0.36678 1.15929 0.83091 0.81762 0.77780 1.05286 0.97373 1.01625 0.26659 0.15554 0.15853 1.17444 0.81391 0.73306 0.49926 0.86078 0.79297 0.88142 -0.05964 -0.09308 -0.08394 1.17424 0.81415 0.71669 0.67038 0.87662 0.85761 0.94344 0.13978 0.04319 0.25732 1.17425 0.81411 0.71854 0.67781 0.90718 0.89555 0.87314 0.19272 0.10438 0.15966 1.17426 0.81421 0.72052 0.63353 0.90515 0.87757 0.88535 0.15990 0.11974 0.14267 1.17424 0.81418 0.71770 0.65494 0.89710 0.85077 0.92653 0.14682 0.05971 0.19587 1.17428 0.81425 0.72251 0.61957 0.88777 0.89547 0.88257 0.12772 0.14622 0.12622 1.17437 0.81401 0.73999 0.68817 0.81243 0.87469 0.91300 0.08561 0.20429 0.14964 1.17423 0.81423 0.72778 0.75813 0.93136 0.89957 0.85957 0.19324 0.17035 0.14261 1.17444 0.81387 0.78857 0.27866 0.81143 0.87774 0.83795 0.12788 0.08516 0.09068 1.17431 0.81381 0.75310 0.44360 0.86783 0.90844 0.84859 -0.00843 -0.11567 0.04605 1.17451 0.81379 0.80594 0.20162 0.82461 0.89838 0.77315 0.09971 0.07934 0.14848 1.17436 0.81399 0.75280 0.54235 0.87236 0.91309 0.84277 0.22811 0.02845 0.21540 1.17435 0.81398 0.75206 0.54014 0.85844 0.93878 0.83283 0.11535 0.17664 0.18613 1.17430 0.81387 0.75549 0.44289 0.92658 0.87855 0.82625 -0.14704 -0.05787 0.13311 1.17439 0.81412 0.75618 0.50815 0.85287 0.93460 0.83314 0.07288 0.12976 0.15170 1.17439 0.81412 0.75645 0.50397 0.86801 0.91492 0.83778 0.19215 -0.04130 0.20180 1.17439 0.81415 0.75600 0.52014 0.85838 0.93232 0.82912 0.12226 0.10080 0.13007 1.17438 0.81400 0.75512 0.54732 0.92276 0.90339 0.79399 0.07285 0.16630 0.21521 1.17437 0.81389 0.75638 0.54099 0.95705 0.87237 0.79056 0.15467 0.05921 0.17012 1.17438 0.81413 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0.17064 1.17443 0.81416 0.75720 0.53125 0.84078 0.88692 0.86979 0.18354 0.12276 0.04953 1.17441 0.81401 0.75576 0.55968 0.90010 0.94674 0.75588 0.06261 0.17562 0.19881 1.17441 0.81398 0.75548 0.56411 0.94295 0.90077 0.75956 0.17782 0.04052 0.20643 1.17441 0.81415 0.75594 0.52313 0.92999 0.90253 0.77364 0.15748 -0.02770 0.21679 1.17441 0.81414 0.75558 0.52106 0.90243 0.92996 0.77351 -0.01971 0.15520 0.21624 1.17445 0.81415 0.75974 0.52626 0.91327 0.91707 0.76208 0.06136 0.06693 0.22675 0.51170 0.29093 0.50972 0.21207 0.51694 0.26076 0.51337 0.28930 0.51496 0.27828 0.51427 0.28443 0.51211 0.23846 0.51456 0.28955 0.51499 0.27890 0.51369 0.30069 0.51002 0.23848 0.50780 0.20892 0.51488 0.25902 0.51116 0.22537 0.51161 0.22943 0.51218 0.22259 0.51583 0.23809 0.51565 0.25411 0.51584 0.25498 0.51564 0.25356 0.51040 0.21872 0.51206 0.22104 0.51521 0.25059 0.51534 0.25239 0.51531 0.25150 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 51 O O O 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 H H -0.294443 -0.290080 -0.261437 -0.221284 0.412472 -0.475141 -0.477338 -0.422750 -0.433410 -0.391347 -0.408633 -0.672765 0.169120 0.234005 0.209400 -0.373220 -0.344699 0.217123 -0.225944 -0.236980 -0.230360 -0.343630 -0.336027 -0.220360 -0.222834 -0.222055 0.197374 0.278206 0.222302 0.197326 0.206767 0.201304 0.249436 0.195898 0.206114 0.185623 0.251500 0.283283 0.226106 0.263472 0.258954 0.265233 0.246074 0.230249 0.229177 0.230800 0.270873 0.266895 0.234198 0.232263 0.233190 0.00000 -6.00056042e-02 8.41739179e-01 -1.59487340e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1525 2.1395 -4.0538 4.5862 -143.3964 -141.8386 -155.6919 -3.7822 -3.4641 0.7401 3.5792 5.1370 -8.7162 -3.7822 -3.4641 0.7401 -94.2977 100.5118 46.9385 30.8823 98.4394 -61.0811 1.4544 23.1713 21.2052 9.4565 -8667.6680 -4866.2222 -1043.9490 -436.6679 -242.1343 -438.5906 118.1957 -379.0551 118.1287 -2169.4144 -1772.9634 -983.9179 -51.7697 -4.4124 -140.9027 0 -1132.2979845 4.717E-9 1.21E-5 2.6610532,3.8192589,-6.480312,-2.8119747,-2.5754502,0.5502231 C01 [X(C22H25N1O3)] -0.0600056 0.8417392 -1.5948734 @ -0.000040105 0.000048950 -0.000007055 0.000011817 -0.000024553 0.000034914 -0.000008870 -0.000013909 0.000017989 0.000004677 -0.000060664 0.000016809 0.000010585 0.000012351 -0.000007888 -0.000011968 0.000011565 0.000017452 -0.000009112 0.000003078 -0.000009410 0.000004290 0.000000800 -0.000005666 -0.000001684 0.000000756 0.000009439 0.000006291 0.000008122 -0.000000272 -0.000006164 -0.000025798 0.000002460 -0.000001425 -0.000002712 -0.000009450 -0.000034684 0.000023379 0.000002468 0.000015943 -0.000020609 -0.000012394 0.000036290 0.000003383 -0.000025614 0.000008962 0.000011880 0.000000295 -0.000008622 -0.000006753 -0.000007891 0.000026967 0.000005318 0.000014084 -0.000000429 -0.000004360 0.000002707 0.000004033 -0.000003554 -0.000001778 -0.000004648 0.000004871 0.000007905 -0.000018001 -0.000002885 -0.000007804 -0.000014688 -0.000011894 -0.000001378 -0.000000451 -0.000004963 0.000006567 0.000004106 -0.000000446 -0.000001311 0.000001564 0.000007225 0.000001701 -0.000017685 0.000010466 -0.000006821 0.000004637 0.000001901 0.000007813 -0.000003823 -0.000006361 -0.000006987 0.000003788 0.000010161 -0.000006671 0.000001720 -0.000001193 -0.000001359 -0.000000663 -0.000004187 0.000000722 0.000004273 -0.000000048 -0.000009349 0.000000417 0.000005293 -0.000009167 0.000000611 -0.000003405 0.000001851 0.000002107 -0.000004731 -0.000002519 0.000008989 -0.000014441 0.000010333 0.000009208 0.000006792 -0.000003938 0.000000933 -0.000000983 -0.000006610 -0.000006869 0.000013396 -0.000008624 0.000001605 0.000009650 -0.000006465 -0.000002693 -0.000002291 -0.000000441 -0.000003383 0.000002266 0.000001388 0.000001948 0.000003347 0.000000398 -0.000002897 -0.000000007 -0.000001173 0.000001775 0.000004248 0.000005874 0.000001122 0.000002592 0.000001493 0.000019177 0.000004029 0.000001913 -0.000000128 0.000000111 -0.000001136 0.000001394 0.000002491 0.000003399 -0.000000234 0.000002326 -0.000000801 326.24029999999976 AuxInfo=1/0/N:12,21,26,10,19,20,24,25,8,9,16,17,22,23,6,7,11,14,18,13,15,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:51OO1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s1s5;s4;s2s4;s13;s1s3;s14;s14;s15;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000283290 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:12,21,26,10,19,20,24,25,8,9,16,17,22,23,6,7,11,14,18,13,15,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:51OO1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s1s5;s4;s2s4;s13;s1s3;s14;s14;s15;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11782.inp" -scrdir="/scratch/" chk=000283290-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 000283290 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 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 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| 0.000254 0.000079 0.078274 0.024239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.400380e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2295.4666446042 310 724 310 94 94 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 51 51 51 1.00e+00 60 F C22H25NO3 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 0 326.24029999999976 AuxInfo=1/0/N:12,21,26,10,19,20,24,25,8,9,16,17,22,23,6,7,11,14,18,13,15,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:51OO1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s1s5;s4;s2s4;s13;s1s3;s14;s14;s15;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2520037 0.1289199 0.0945114 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= 21321 NPrTT= 108501 LenC2= 17969 LenP2D= 55060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 9.86D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 296 298 298 299 299 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1131.80225942786 -1131.64232063039 0.159938797466 -1132.03540770270 -0.393087072302 -1132.13832002549 -0.102912322788 -1132.28682569822 -0.148505672734 -1132.29589724820 -0.009071549983 -1132.29714584132 -0.001248593118 -1132.29753354732 -0.000387705998 -1132.29760926891 -0.000075721591 -1132.29800600166 -0.000396732748 -1132.29801813399 -0.000012132330 -1132.29801104679 0.000007087199 -1132.29802001067 -0.000008963880 -1132.29802044593 -0.000000435257 -1132.29802045694 -0.000000011011 -1132.29802045710 -0.000000000161 -1132.29802045730 -0.000000000202 -1132.29802045729 0.000000000014 -1132.29802046 18 1.126524759924e+03 -7.228189110691e+03 2.673899685706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 402653184 MDV= 402455047 LenX= 402455047 LenY= 402358506 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652360 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= 720000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 4.62D+02 1.19D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 1.33D+02 2.54D+00. 153 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 5.12D-01 7.63D-02. 153 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 1.12D-04 8.25D-04. 95 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 2.71D-08 1.69D-05. 5 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 3.42D-12 1.85D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 2.00D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 715 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.449 -21.501 271.474 -4.803 -5.892 183.380 491.267 -65.499 477.608 -2.853 -20.147 378.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11213.600S 2018-03-30T11:04:05.000+02:00 -18.80512 -18.75966 -18.72808 -14.03140 -10.03018 -9.99538 -9.95457 -9.94231 -9.93199 -9.92576 -9.92317 -9.92155 -9.92096 -9.91989 -9.91957 -9.91925 -9.91545 -9.91480 -9.91415 -9.91227 -9.91051 -9.89713 -9.88853 -9.88695 -9.88659 -9.88649 -1.00493 -0.94017 -0.92863 -0.84856 -0.79138 -0.78319 -0.75398 -0.70984 -0.69655 -0.68838 -0.68190 -0.68070 -0.67054 -0.63706 -0.63516 -0.58183 -0.57498 -0.55758 -0.55467 -0.54709 -0.53784 -0.51527 -0.50001 -0.48658 -0.47655 -0.46044 -0.44710 -0.44029 -0.43030 -0.42577 -0.42136 -0.41257 -0.40854 -0.39848 -0.39672 -0.39018 -0.38889 -0.38756 -0.38515 -0.38143 -0.37761 -0.37025 -0.36612 -0.34934 -0.34297 -0.33952 -0.33277 -0.33046 -0.32485 -0.32373 -0.31879 -0.31693 -0.31308 -0.30916 -0.30342 -0.29623 -0.29325 -0.27526 -0.27003 -0.26138 -0.25509 -0.24054 -0.23930 -0.23346 -0.23192 -0.23144 -0.20329 -0.19242 -0.08910 -0.06741 -0.04987 -0.04381 -0.00343 -0.00014 0.04428 0.06618 0.08432 0.08720 0.09120 0.09273 0.09376 0.09942 0.10522 0.11171 0.11925 0.12109 0.12439 0.12599 0.13176 0.13281 0.13533 0.13597 0.13834 0.14464 0.14856 0.15207 0.15636 0.15718 0.16257 0.16920 0.17219 0.17603 0.18900 0.19602 0.19856 0.20110 0.20325 0.20534 0.20977 0.21274 0.21666 0.22022 0.22367 0.22815 0.23419 0.24156 0.24525 0.24963 0.25681 0.26195 0.26586 0.26967 0.27171 0.27578 0.27725 0.28575 0.29032 0.29274 0.29901 0.30120 0.30943 0.31384 0.32140 0.32472 0.33213 0.33704 0.34092 0.34276 0.34544 0.35464 0.35466 0.35654 0.36074 0.36324 0.36711 0.37699 0.37776 0.38141 0.38888 0.39498 0.39711 0.40109 0.40447 0.40537 0.40769 0.41303 0.41778 0.41925 0.42698 0.42886 0.43804 0.44757 0.45493 0.46419 0.46795 0.47484 0.47987 0.48334 0.48487 0.49444 0.50035 0.51011 0.51658 0.52364 0.53976 0.54633 0.55419 0.56339 0.57373 0.58229 0.58823 0.59437 0.60543 0.61308 0.61563 0.62426 0.62732 0.63119 0.65925 0.66562 0.67240 0.69203 0.69464 0.71042 0.71820 0.74405 0.74705 0.76063 0.76526 0.78969 0.80729 0.83381 0.85294 0.87288 0.88136 0.89545 0.89799 0.90325 0.90589 0.91686 0.92419 0.93048 0.94631 0.95490 0.96175 0.97754 0.98811 0.99683 1.01476 1.02052 1.02613 1.04185 1.04516 1.05134 1.07339 1.08771 1.10102 1.11131 1.11494 1.11931 1.12968 1.14110 1.14565 1.16441 1.17663 1.18617 1.19521 1.20320 1.22835 1.24327 1.26226 1.26534 1.27585 1.28036 1.29887 1.30805 1.32685 1.33609 1.35256 1.39148 1.43772 1.47910 1.48337 1.49443 1.61327 1.71605 1.75935 1.81705 22.27204 22.30415 22.47492 22.48615 22.51187 22.54258 22.55074 22.57180 22.57410 22.58552 22.59370 22.62598 22.64439 22.65599 22.66031 22.66876 22.67290 22.67879 22.69060 22.70904 22.76418 22.77181 31.56892 41.53282 41.56841 41.59589 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 51 O O O 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 H H -0.294439 -0.290098 -0.261549 -0.221138 0.411647 -0.475012 -0.476835 -0.422624 -0.433569 -0.391420 -0.408519 -0.672749 0.169030 0.233880 0.209563 -0.373208 -0.344703 0.217339 -0.225915 -0.236980 -0.230315 -0.343724 -0.336087 -0.220339 -0.222843 -0.222080 0.197401 0.278209 0.222232 0.197276 0.206765 0.201291 0.249486 0.195921 0.206126 0.185651 0.251566 0.283255 0.226082 0.263498 0.258967 0.265238 0.246138 0.230233 0.229203 0.230763 0.270881 0.266885 0.234155 0.232256 0.233207 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 O O O N C C C C C C C C C C C C C C C C C C C C C C -0.294439 -0.290098 -0.261549 -0.221138 0.411647 0.000597 -0.057328 -0.014568 0.011838 0.000358 0.126303 0.075798 0.169030 0.233880 0.209563 -0.107970 -0.098565 0.217339 0.004318 -0.007777 0.000449 -0.072843 -0.069201 0.013816 0.009413 0.011127 0.00000 1.30110218e-02 -9.70891984e-01 1.52083253e+00 2.99448983e+02 -2.15008676e+01 2.71474178e+02 -4.80328175e+00 -5.89158026e+00 1.83380390e+02 -5.8218 -2.3795 -0.0007 -0.0003 0.0001 4.0994 16.5708 20.9073 31.6962 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4674 20.8809 31.6080 49.1621 52.0385 65.5506 76.4938 111.4882 116.1733 131.9241 146.0824 160.8364 174.6380 187.0928 211.5871 237.9054 249.6288 268.1273 285.0224 303.1779 329.4704 344.3391 361.9113 376.9320 382.8269 404.4932 407.2699 418.5334 438.1069 452.1128 471.2471 481.9547 509.9166 552.4152 590.9038 613.9151 614.1932 625.6990 655.1423 675.0887 686.5138 701.1616 704.1987 710.9722 747.5873 775.3501 788.3218 793.6169 794.0581 828.9428 852.3560 860.2119 865.2391 875.2141 900.9682 922.1950 936.0713 937.7001 954.9692 973.8958 983.4117 984.1188 990.0871 990.3672 996.6735 1000.4090 1008.6713 1016.6876 1020.1442 1042.8523 1050.1121 1057.4911 1076.3654 1082.5564 1086.2359 1096.9504 1107.1840 1110.9861 1137.7852 1148.5945 1170.8119 1172.7166 1173.8423 1179.9899 1182.6409 1188.1642 1223.8040 1241.8994 1254.2601 1265.6972 1276.6583 1303.3701 1313.6807 1315.3280 1319.3429 1339.2758 1342.4806 1349.8003 1351.8104 1362.1752 1367.9673 1380.3725 1389.5060 1431.9940 1437.7669 1440.2419 1457.5877 1466.0654 1468.5766 1477.1215 1477.7505 1479.1605 1482.0324 1487.1735 1496.0701 1497.4631 1543.1231 1583.4196 1589.4073 1608.3014 1610.4681 1618.0321 2964.9023 2977.4633 2979.9774 2986.4181 2988.9215 2992.8593 3029.7864 3036.4389 3044.6425 3050.6453 3054.9048 3071.2993 3085.1485 3124.4725 3124.8694 3127.9981 3130.3282 3133.3795 3142.5397 3145.1018 3155.3417 3156.1953 3166.7756 3167.9450 3176.6528 5.3800 4.8711 4.7046 3.9874 4.5728 5.5280 5.1688 4.7548 4.3907 3.2331 3.6570 4.0092 1.9675 4.0082 4.2888 1.7903 3.0369 4.2680 3.0932 4.0326 3.2690 3.2422 2.7901 2.7273 3.8405 2.8319 2.8228 3.6717 3.7714 3.6502 2.6122 3.5710 2.3606 4.6002 2.8017 6.3921 6.4338 6.5996 6.1672 4.9486 4.2784 1.6699 2.7819 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