Gaussian 09 GINC-KIMIK2069 CBGUSER 000297022 EM64L-G09RevD.01 21-Apr-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 314.2295999999998 0 1 AuxInfo=1/0/N:22,25,21,23,24,17,18,19,20,15,16,6,7,9,10,11,14,12,8,13,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s4s6;s4s7;s4;s8;s2s3s8;s11;s12;s12;s15;s16;s14;s14;s17s18;s2;s19;s20;s23s24;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s15;s16;s19;s20;s17;s18;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15214.inp" -scrdir="/scratch/" chk=000297022.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 000297022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 14 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 23 24 24 25 5 37 13 22 13 9 10 11 6 7 8 9 26 27 10 28 29 12 13 30 31 32 33 34 14 35 36 15 16 19 20 17 38 18 39 21 42 21 43 23 40 24 41 44 45 46 47 25 48 25 49 50 1.4309 0.9939 1.371 1.4547 1.2126 1.501 1.502 1.5022 1.5429 1.5368 1.5725 1.536 1.1081 1.1057 1.5361 1.1091 1.1071 1.512 1.5146 1.1256 1.1127 1.1123 1.1107 1.1137 1.5107 1.1128 1.1165 1.4037 1.4024 1.4024 1.4036 1.3974 1.0886 1.3967 1.0954 1.3984 1.0887 1.3986 1.0891 1.3983 1.0877 1.3963 1.0911 1.0882 1.095 1.0944 1.0951 1.3978 1.0884 1.3994 1.0885 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 9 9 10 1 1 1 6 6 7 5 5 5 9 9 26 5 5 5 10 10 28 5 5 5 12 12 13 4 4 4 6 6 31 4 4 4 7 7 33 4 4 4 14 14 35 8 8 15 2 2 3 11 11 19 12 12 17 12 12 18 15 15 21 16 16 21 14 14 23 14 14 24 17 17 18 2 2 2 45 45 46 19 19 25 20 20 25 23 23 24 1 2 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 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 22 22 22 23 23 23 24 24 24 25 25 25 37 22 10 11 11 6 7 8 7 8 8 9 26 27 26 27 27 10 28 29 28 29 29 12 13 30 13 30 30 6 31 32 31 32 32 7 33 34 33 34 34 14 35 36 35 36 36 15 16 16 3 8 8 19 20 20 17 38 38 18 39 39 21 42 42 21 43 43 23 40 40 24 41 41 18 44 44 45 46 47 46 47 47 25 48 48 25 49 49 24 50 50 111.2758 117.0086 110.0304 110.8172 110.0076 110.0277 105.049 110.1089 111.3869 109.3959 110.806 110.8581 109.903 110.9396 109.0831 109.2561 106.6952 111.2581 109.7468 109.663 109.1884 109.9526 106.9323 113.9959 110.3324 107.0191 108.5029 108.6421 108.1858 109.3353 112.7295 108.2509 109.5336 109.5081 107.422 109.5723 108.4065 112.7903 109.3204 109.1051 107.579 110.7118 112.8096 107.8076 110.8462 108.153 106.2612 119.14 121.1398 119.7166 122.0839 109.1627 128.7272 119.9353 120.3699 119.6772 119.9785 120.3474 119.673 120.0354 119.6501 120.3069 120.2213 119.7902 119.9884 120.2274 119.7265 120.0461 120.0001 120.3394 119.6605 120.079 119.3292 120.5876 119.8206 120.0816 120.0978 102.6421 108.5423 110.3839 111.9448 112.1183 110.8667 120.2404 119.7817 119.9779 120.1901 119.8723 119.9376 119.8126 120.1168 120.0706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 22 22 13 13 13 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 13 13 30 30 5 5 12 12 30 30 4 4 35 35 36 36 8 8 16 16 8 8 15 15 11 11 20 20 11 11 19 19 12 12 38 38 12 12 39 39 15 15 42 42 16 16 43 43 14 14 40 40 14 14 41 41 19 19 48 48 20 20 49 49 1 1 1 2 2 2 2 2 4 4 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 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 5 5 5 13 13 22 22 22 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 7 8 3 8 45 46 47 6 31 32 6 31 32 7 33 34 7 33 34 14 35 36 14 35 36 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 12 13 30 12 13 30 12 13 30 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 15 16 15 16 15 16 2 3 2 3 2 3 19 20 19 20 19 20 17 38 17 38 18 39 18 39 23 40 23 40 24 41 24 41 21 42 21 42 21 43 21 43 18 44 18 44 17 44 17 44 25 48 25 48 25 49 25 49 24 50 24 50 23 50 23 50 -59.7364 -179.7316 60.919 4.1228 -177.5878 -166.3939 74.9728 -46.7244 63.2618 -58.8229 -177.5055 -174.8529 63.0624 -55.6202 -62.6795 178.0857 59.0679 174.9555 55.7206 -63.2972 67.0611 -57.8106 -174.8206 -171.0404 64.088 -52.922 -63.8645 175.4687 57.7147 52.2108 -68.456 173.7899 175.0518 54.385 -63.3691 67.3544 -53.6006 -170.7858 -51.7342 -172.6891 70.1256 -173.7631 65.282 -51.9033 64.8971 -57.4744 -174.9588 -174.0684 63.56 -53.9243 -50.8825 -173.254 69.2617 -57.5875 66.397 -176.0396 63.564 -172.4514 -54.888 179.8501 -56.1653 61.3981 56.5977 175.2681 -67.3358 177.8796 -63.45 53.9461 -65.0937 53.5767 170.9728 131.0343 -49.6496 -105.5962 73.72 11.8059 -168.8779 -146.3381 31.804 88.1169 -93.7409 -29.5765 148.5657 -133.7037 47.8279 -7.7264 173.8052 108.3886 -70.0798 179.4833 -0.1234 0.1573 -179.4495 -179.4475 1.5533 -0.1352 -179.1344 -178.231 1.7402 0.248 -179.7807 178.3964 -2.3368 -0.0759 179.1909 -0.1171 179.9872 179.4923 -0.4034 0.0728 -179.9427 179.0654 -0.9501 0.0541 -179.9158 179.9495 -0.0204 -0.0318 179.9381 179.9837 -0.0463 -0.1987 179.8551 179.8298 -0.1164 -0.1467 179.9118 -179.4041 0.6543 -0.024 179.9996 179.9222 -0.0542 0.1969 -179.8267 -179.8616 0.1148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 300 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= 20100 NPrTT= 102075 LenC2= 16684 LenP2D= 51413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.43D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00114 0.00169 0.00484 0.00502 0.00554 0.00690 0.00796 0.00898 0.01494 0.01508 0.01592 0.01998 0.02059 0.02067 0.02081 0.02084 0.02087 0.02097 0.02103 0.02108 0.02110 0.02111 0.02113 0.02115 0.02117 0.02120 0.02122 0.02123 0.02135 0.02266 0.03328 0.04023 0.04292 0.04410 0.04662 0.04838 0.04960 0.04970 0.05194 0.05526 0.05840 0.05918 0.06360 0.06531 0.06813 0.07117 0.08060 0.08130 0.08399 0.08907 0.08932 0.09288 0.09544 0.09954 0.10197 0.10571 0.12465 0.13368 0.13787 0.15230 0.15595 0.15830 0.15955 0.15981 0.15993 0.16000 0.16000 0.16000 0.16001 0.16003 0.16018 0.16022 0.16146 0.16237 0.17576 0.18229 0.18550 0.19458 0.20829 0.21995 0.21996 0.22003 0.22018 0.22549 0.23383 0.23540 0.24163 0.24329 0.25398 0.26298 0.27371 0.27626 0.27721 0.28896 0.29200 0.29494 0.30452 0.31086 0.31493 0.31869 0.31961 0.32118 0.32261 0.32316 0.32360 0.32482 0.32598 0.32618 0.32830 0.32914 0.33121 0.33209 0.34228 0.34260 0.34341 0.34702 0.34832 0.34921 0.34966 0.34982 0.34993 0.35015 0.35050 0.35094 0.35172 0.36033 0.39157 0.41155 0.41623 0.41663 0.41678 0.42044 0.44902 0.45370 0.45499 0.45535 0.45841 0.45930 0.46121 0.47337 0.48662 0.50083 0.90793 RFO step: Lambda=-1.09224121D-08. 1 2 0.00052595 0.00000015 0.00000008 0.00000001 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 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 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 2.78675 1.88961 2.61631 2.81040 2.38508 2.80693 2.80915 2.80060 2.93928 2.91430 2.98540 2.90876 2.09303 2.09331 2.90882 2.08632 2.09188 2.90084 2.88628 2.08752 2.11375 2.08739 2.09096 2.11104 2.88490 2.11783 2.09642 2.67918 2.68257 2.67682 2.67983 2.66967 2.07292 2.66941 2.06674 2.67142 2.07081 2.67244 2.07099 2.67264 2.07423 2.66862 2.07086 2.07080 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1.90503 1.91497 1.88340 1.93599 1.89184 1.94538 1.90900 1.89702 1.88367 1.97699 1.95617 1.86655 1.90383 1.89975 1.85552 2.08163 2.12681 2.07474 2.13517 1.94968 2.19828 2.10411 2.10448 2.07388 2.10881 2.08524 2.08914 2.09944 2.09023 2.09335 2.09452 2.09187 2.09680 2.10302 2.08725 2.09291 2.10748 2.08513 2.09057 2.10460 2.06316 2.11534 2.08581 2.09826 2.09911 1.82563 1.91811 1.92261 1.94292 1.94418 1.90915 2.09567 2.09244 2.09506 2.09890 2.09192 2.09236 2.08580 2.09814 2.09923 -1.21433 3.00619 0.90930 0.05021 -3.08131 -3.13849 1.05735 -1.04738 1.05404 -1.06168 -3.12816 -3.02956 1.13790 -0.92858 -1.05069 3.13638 1.06576 3.03168 0.93556 -1.13506 1.21569 -0.94769 -2.97462 -2.88107 1.23874 -0.78819 -1.10199 3.08317 1.01480 0.92078 -1.17725 3.03757 3.04561 0.94758 -1.12079 1.15246 -0.96249 -3.02479 -0.91481 -3.02977 1.19112 -3.03055 1.13768 -0.92462 1.15034 -1.01802 -3.04349 -3.00828 1.10655 -0.91892 -0.89569 -3.06405 1.19367 -0.99642 1.13767 -3.08509 1.10717 -3.04193 -0.98150 -3.12107 -0.98699 1.07344 0.98967 3.07554 -1.15499 3.09959 -1.09773 0.95493 -1.11436 0.97151 3.02417 2.02240 -1.11888 -2.08149 1.06043 -0.06555 3.07636 -2.48523 0.66687 1.57414 -1.55694 -0.45171 2.70040 -2.51943 0.66342 -0.32773 2.85512 1.68994 -1.41040 -3.13266 0.01008 0.00863 -3.13182 3.13342 0.01099 -0.00786 -3.13029 -3.09222 0.05245 0.00884 -3.12967 3.09611 -0.05922 -0.00493 3.12292 -0.00469 3.13921 3.13575 -0.00353 0.00321 -3.13654 3.12561 -0.01415 -0.00012 -3.13917 3.13916 0.00011 0.00084 3.13989 3.14059 -0.00354 -0.00576 -3.14095 3.13274 -0.00245 -0.00205 3.14068 -3.12949 0.01324 -0.00133 -3.13825 3.13385 -0.00307 0.00520 -3.14107 -3.13752 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.003125 0.000526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.579473e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 23 24 24 25 5 37 13 22 13 9 10 11 6 7 8 9 26 27 10 28 29 12 13 30 31 32 33 34 14 35 36 15 16 19 20 17 38 18 39 21 42 21 43 23 40 24 41 44 45 46 47 25 48 25 49 50 1.4747 0.9999 1.3845 1.4872 1.2621 1.4854 1.4865 1.482 1.5554 1.5422 1.5798 1.5392 1.1076 1.1077 1.5393 1.104 1.107 1.5351 1.5274 1.1047 1.1185 1.1046 1.1065 1.1171 1.5266 1.1207 1.1094 1.4178 1.4196 1.4165 1.4181 1.4127 1.0969 1.4126 1.0937 1.4137 1.0958 1.4142 1.0959 1.4143 1.0976 1.4122 1.0959 1.0958 1.0983 1.1025 1.1024 1.4138 1.0962 1.4155 1.0964 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 13 9 9 10 1 1 1 6 6 7 5 5 5 9 9 26 5 5 5 10 10 28 5 5 5 12 12 13 4 4 4 6 6 31 4 4 4 7 7 33 4 4 4 14 14 35 8 8 15 2 2 3 11 11 19 12 12 17 12 12 18 15 15 21 16 16 21 14 14 23 14 14 24 17 17 18 2 2 2 45 45 46 19 19 25 20 20 25 23 23 24 1 2 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 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 22 22 22 23 23 23 24 24 24 25 25 25 37 22 10 11 11 6 7 8 7 8 8 9 26 27 26 27 27 10 28 29 28 29 29 12 13 30 13 30 30 6 31 32 31 32 32 7 33 34 33 34 34 14 35 36 35 36 36 15 16 16 3 8 8 19 20 20 17 38 38 18 39 39 21 42 42 21 43 43 23 40 40 24 41 41 18 44 44 45 46 47 46 47 47 25 48 48 25 49 49 24 50 50 106.8899 116.0986 110.6974 112.2053 112.0766 109.911 105.8575 110.9766 109.5175 109.8204 110.6841 111.3801 109.3076 110.0129 108.7636 109.2413 108.0644 111.5128 109.0867 109.0249 109.5864 109.2074 108.364 114.9364 110.4814 107.4501 109.2914 107.5964 106.7134 110.5334 110.935 108.5447 109.1507 109.7189 107.911 110.9247 108.3952 111.4615 109.3773 108.6913 107.9256 113.2725 112.0814 106.9443 109.0816 108.8477 106.3137 119.266 121.8605 118.8735 122.3389 111.7129 125.9454 120.5587 120.5751 118.825 120.8262 119.4757 119.6981 120.2893 119.7623 119.9393 120.0067 119.8549 120.1383 120.4948 119.5907 119.9143 120.7495 119.4701 119.7801 120.5848 118.2109 121.1995 119.5078 120.2221 120.27 104.5995 109.8998 110.155 111.3235 111.3935 109.3864 120.073 119.8875 120.0384 120.2579 119.8592 119.8828 119.5077 120.2153 120.2764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 22 22 13 13 13 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 13 13 30 30 5 5 12 12 30 30 4 4 35 35 36 36 8 8 16 16 8 8 15 15 11 11 20 20 11 11 19 19 12 12 38 38 12 12 39 39 15 15 42 42 16 16 43 43 14 14 40 40 14 14 41 41 19 19 48 48 20 20 49 1 1 1 2 2 2 2 2 4 4 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 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 5 5 5 13 13 22 22 22 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 7 8 3 8 45 46 47 6 31 32 6 31 32 7 33 34 7 33 34 14 35 36 14 35 36 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 12 13 30 12 13 30 12 13 30 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 15 16 15 16 15 16 2 3 2 3 2 3 19 20 19 20 19 20 17 38 17 38 18 39 18 39 23 40 23 40 24 41 24 41 21 42 21 42 21 43 21 43 18 44 18 44 17 44 17 44 25 48 25 48 25 49 25 49 24 50 24 50 23 50 23 -69.5912 172.2264 52.0837 2.878 -176.5485 -179.8679 60.5337 -60.0574 60.3903 -60.8319 -179.2334 -173.5813 65.1965 -53.2049 -60.1968 179.704 61.0667 173.7028 53.6036 -65.0337 69.6434 -54.3101 -170.4449 -165.0812 70.9652 -45.1696 -63.133 176.6564 58.1481 52.7621 -67.4486 174.0432 174.5046 54.2939 -64.2143 66.0259 -55.151 -173.3123 -52.4183 -173.5951 68.2435 -173.6404 65.1827 -52.9786 65.9068 -58.3284 -174.382 -172.3654 63.3994 -52.6542 -51.3225 -175.5577 68.3887 -57.0922 65.1821 -176.7636 63.4388 -174.2869 -56.2327 -178.8222 -56.5479 61.5063 56.7023 176.2151 -66.1771 177.5878 -62.8995 54.7083 -63.8526 55.6602 173.268 115.8919 -64.0931 -119.2477 60.7673 -3.7382 176.2768 -142.3525 38.2461 90.233 -89.1684 -25.8405 154.7581 -144.3122 38.0507 -18.7356 163.6273 96.8685 -80.7685 -179.4915 0.574 0.4939 -179.4406 179.5346 0.6323 -0.4505 -179.3528 -177.173 3.0036 0.505 -179.3184 177.3958 -3.3945 -0.2818 178.928 -0.2681 179.8638 179.6663 -0.2018 0.1844 -179.7102 179.0848 -0.8099 -0.0071 -179.8615 179.8606 0.0062 0.0479 179.9023 179.9422 -0.2034 -0.329 -179.9626 179.4939 -0.1398 -0.1175 179.9473 -179.3034 0.7615 -0.0768 -179.8084 179.5563 -0.1753 0.2981 -179.9704 -179.7667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2295999999998 AuxInfo=1/0/N:22,25,21,23,24,17,18,19,20,15,16,6,7,9,10,11,14,12,8,13,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s4s6;s4s7;s4;s8;s2s3s8;s11;s12;s12;s15;s16;s14;s14;s17s18;s2;s19;s20;s23s24;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s15;s16;s19;s20;s17;s18;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.254610 0.000000 2.768574 2.261870 0.000000 3.529013 6.218367 5.540911 0.000000 1.430901 3.651727 2.940758 2.926460 0.000000 2.437226 3.910164 3.294181 2.477729 1.542868 0.000000 2.356099 4.867485 4.413231 2.482232 1.536813 2.543924 0.000000 2.463194 2.353049 2.462139 4.332539 1.572477 2.542542 2.559542 0.000000 2.970376 5.428925 4.512246 1.500991 2.535252 1.536042 2.935029 3.914706 0.000000 2.917744 6.133836 5.364415 1.501987 2.536402 2.936385 1.536125 3.927948 2.460352 0.000000 4.692835 7.667409 6.833300 1.502171 4.348315 3.820356 3.815888 5.811276 2.472268 2.460976 0.000000 3.052455 3.096193 3.272132 5.270608 2.587026 3.913269 2.989747 1.512018 5.112094 4.472406 6.699794 0.000000 2.912392 1.371018 1.212565 5.274551 2.534102 3.018651 3.889351 1.514570 4.454952 5.070263 6.691534 2.456345 0.000000 5.755994 8.180481 7.505313 2.478704 5.264196 4.341108 4.948753 6.614598 3.004026 3.799079 1.510717 7.692942 7.355361 0.000000 4.410277 3.549803 4.409997 6.138473 3.730539 4.915108 3.830003 2.514676 6.153119 5.356545 7.577791 1.403703 3.416867 8.513560 0.000000 2.902022 4.038771 3.519246 5.700766 3.089833 4.566273 3.406618 2.538881 5.539670 4.671059 7.000322 1.402377 3.150227 8.156659 2.426659 0.000000 5.347129 4.721408 5.457788 7.221891 4.889248 6.198077 4.793987 3.802908 7.347616 6.251645 8.596431 2.425604 4.598075 9.639717 1.397445 2.797155 0.000000 4.193962 5.097613 4.768335 6.854479 4.420749 5.925518 4.463766 3.818423 6.843108 5.676821 8.093164 2.424521 4.403436 9.326573 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3.726279 4.213380 0.000000 2.636292 6.505356 5.346172 2.161689 2.831474 3.340919 2.172429 4.304613 2.733380 1.117114 2.788422 4.778204 5.289241 4.260298 5.632248 4.931179 6.475415 5.873834 5.212375 5.022729 6.585459 7.665385 6.563499 6.410515 7.079532 4.034814 4.142430 2.463920 3.086077 4.812724 2.534292 3.732973 1.798095 0.000000 4.664436 8.043942 6.950515 2.168201 4.662949 4.183088 4.273686 6.216610 2.716234 2.846846 1.120708 7.100995 6.973218 2.169149 7.922528 7.448782 8.934732 8.516184 2.644136 3.453782 9.207860 9.067754 4.052135 4.619298 4.862992 4.691361 4.833164 4.961725 4.788037 6.471649 2.568646 2.944453 3.154431 2.717644 0.000000 5.254807 8.306082 7.607213 2.094137 4.873860 4.578770 3.985820 6.287706 3.390707 2.559538 1.109378 7.014416 7.347283 2.157673 7.540025 7.541646 8.475990 8.476176 3.111830 2.995793 8.911482 9.517181 4.351530 4.267550 4.821783 4.760395 5.495117 4.634751 4.173805 6.335899 3.715195 3.689934 2.257500 2.950572 1.784706 0.000000 0.999940 3.870600 1.957426 4.281798 2.007839 2.710143 3.272641 2.605607 3.431937 3.880553 5.435688 3.332236 2.503634 6.441488 4.716750 3.226013 5.710761 4.554476 7.319478 6.879897 5.648376 4.622814 8.447362 8.064153 8.784844 3.675998 2.536822 3.480214 4.124875 3.585250 3.052343 4.294519 4.911282 3.569326 5.326827 6.079497 0.000000 4.909230 3.835223 4.951730 5.915989 3.864148 4.806684 3.789200 2.735091 6.030748 5.280184 7.329836 2.178032 3.811414 8.151558 1.096942 3.437539 2.175915 3.913652 9.514363 7.798410 3.439747 5.214612 10.431928 8.888852 10.155902 4.474663 5.327920 3.663227 3.272103 2.288694 6.618114 6.768852 5.578895 5.916152 7.959491 7.443077 5.211436 0.000000 2.547313 4.106835 2.866651 5.839774 3.149534 4.521337 3.828088 2.795317 5.447514 4.911122 7.085461 2.180046 2.983515 8.279401 3.436122 1.093671 3.920934 2.175685 9.315910 8.616767 3.442954 4.931477 10.510704 9.891194 10.775245 5.176355 4.599676 3.341042 4.537732 3.843176 5.238520 6.430913 5.639011 4.658348 7.088858 7.433289 2.472308 4.343712 0.000000 6.803160 9.725945 8.735032 4.062764 6.718173 5.844276 6.472703 8.204807 4.325513 5.114841 2.756789 9.266986 8.797188 2.177421 10.062096 9.709810 11.159097 10.841544 1.097637 3.435394 11.522755 10.614997 2.178784 3.917315 3.442859 6.162601 6.295315 7.268909 6.805027 8.317195 4.277608 3.909150 5.306096 5.105030 2.390442 3.270802 7.305633 9.965435 9.314494 0.000000 5.903767 7.287220 7.330827 2.632245 4.898484 3.968521 4.450485 5.877869 3.306899 3.844740 2.735810 6.971212 6.776596 2.163598 7.295171 7.955674 8.492553 9.064820 3.424711 1.095854 9.311404 8.443234 3.919120 2.190532 3.452328 3.466796 4.778960 5.459506 4.049175 5.450344 4.285335 2.988282 3.939122 4.729738 3.784577 3.051633 6.479281 6.805327 8.007490 4.328587 0.000000 6.406779 5.746684 6.584472 7.815156 5.755741 6.997251 5.429007 4.724610 8.098045 6.835256 9.131060 3.450725 5.660459 10.148727 2.176681 3.923150 1.095823 3.438514 11.508676 9.921546 2.180560 6.907475 12.532810 11.087985 12.345519 6.838308 7.522257 4.819082 5.106621 4.649150 8.519860 8.966456 6.916357 7.282797 9.670641 9.049864 6.744838 2.501698 5.016745 11.852445 8.931138 0.000000 4.840034 5.920113 5.190625 7.762725 5.301903 6.803496 5.460430 4.754712 7.675562 6.560966 8.942842 3.445924 5.129910 10.257605 3.912633 2.173785 3.437008 1.095918 11.351180 10.581987 2.178719 6.682404 12.603974 11.911239 12.864729 7.315887 7.021860 4.584575 6.000882 5.576770 7.500602 8.715678 6.973796 6.310722 8.974472 9.050424 4.939816 5.009564 2.499631 11.317107 9.882716 4.346186 0.000000 6.389198 6.580965 6.683752 8.596643 6.312616 7.792874 6.109942 5.476755 8.777770 7.379475 9.834671 3.942047 6.168092 11.074594 3.442128 3.447010 2.181457 2.182456 12.324990 11.148869 1.095822 7.520517 13.506390 12.437682 13.562397 7.981319 8.198937 5.207674 6.234442 5.888346 8.888481 9.782669 7.532758 7.455945 10.115831 9.765629 6.650182 4.345946 4.347542 12.455769 10.281036 2.515442 2.513117 0.000000 6.254201 2.059502 3.790862 8.116448 5.701159 5.697958 6.956101 4.468430 7.172183 8.174090 9.498338 5.092474 3.309105 9.885825 5.532156 5.751750 6.509072 6.693813 10.897106 9.526374 7.038140 1.098334 11.525595 10.232242 11.219695 5.553584 5.099865 7.296099 6.890601 4.345289 7.510744 7.436762 9.041669 8.505836 9.854384 10.192201 5.639222 5.416579 5.826419 11.332245 8.857390 7.084889 7.388952 7.933659 0.000000 5.416628 2.131501 2.732658 7.979493 5.274023 5.580506 6.619984 4.121402 6.991392 7.820222 9.348459 4.511022 2.731446 9.957699 5.266174 4.736929 6.100400 5.646553 10.925501 9.849763 6.272028 1.102452 11.721926 10.719682 11.630172 5.774820 4.931486 6.779792 6.823730 4.451476 7.079148 7.437854 8.744006 7.927514 9.530157 10.036898 4.666972 5.512331 4.599238 11.194033 9.235655 6.869708 6.144975 7.138975 1.817239 0.000000 5.281552 2.134716 2.693915 7.265712 4.990297 4.780480 6.444597 4.160740 6.104938 7.438329 8.544216 5.097555 2.731960 8.923898 5.940148 5.579814 7.044695 6.740895 9.791196 8.753601 7.400960 1.102450 10.447005 9.474551 10.303299 4.904668 3.934608 6.885063 6.605761 4.317496 6.264575 6.317852 8.426972 7.613943 8.742840 9.356656 4.516436 5.967767 5.330568 10.121237 8.246838 7.811893 7.323807 8.377039 1.817995 1.799352 0.000000 8.817660 11.024141 10.345881 5.868218 8.503904 7.341321 8.359734 9.836157 5.988678 7.159447 4.733834 11.057434 10.321654 3.450678 11.755273 11.687289 12.953091 12.890582 2.178741 3.919654 13.487285 11.812350 1.096184 3.439513 2.179896 7.388178 7.670781 9.284295 8.465263 9.742713 6.184582 5.202877 7.321935 7.365056 4.734634 5.203582 9.213270 11.476500 11.345808 2.505694 5.015223 13.567233 13.462470 14.463361 12.384979 12.540676 11.223325 0.000000 8.156512 8.949360 9.199918 4.995619 7.162867 5.964103 6.922606 8.005021 5.309764 6.326487 4.733297 9.226207 8.670434 3.449109 9.500103 10.286673 10.747240 11.447287 3.916101 2.176705 11.663314 9.909393 3.438393 1.096403 2.179984 5.352566 6.491260 7.958142 6.466749 7.449287 6.202900 4.559143 6.411944 7.124455 5.584714 5.079909 8.585048 8.873898 10.311762 5.013702 2.525780 11.110481 12.293449 12.647691 10.169808 10.833380 9.570392 4.346917 0.000000 9.383389 10.697080 10.553624 6.226500 8.692077 7.397379 8.546727 9.761498 6.380903 7.637223 5.468798 11.048684 10.275669 3.943049 11.526870 11.940430 12.785750 13.158877 3.444433 3.445849 13.556181 11.508340 2.181678 2.183916 1.096045 7.072624 7.759763 9.571642 8.339528 9.392257 6.961672 5.468962 7.760531 8.169966 5.938338 5.893274 9.758425 11.026530 11.778411 4.349099 4.361764 13.257116 13.893356 14.555093 11.875614 12.388386 10.985460 2.514094 2.514391 0.000000 0.4261141 0.0957291 0.0874720 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= 282 283 283 284 284 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 20100 NPrTT= 102075 LenC2= 16579 LenP2D= 50970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.01D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 280 281 281 282 282 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1093.76404690150 -1093.83816940351 -0.074122502008 -1094.08888778208 -0.250718378566 -1092.98955929567 1.099328486412 -1094.07597590312 -1.086416607458 -1094.20118002968 -0.125204126552 -1094.20187737212 -0.000697342446 -1094.20232296147 -0.000445589352 -1094.20236785345 -0.000044891976 -1094.20237256120 -0.000004707746 -1094.20241162468 -0.000039063488 -1094.20241762975 -0.000006005069 -1094.20241702813 0.000000601621 -1094.20241772638 -0.000000698252 -1094.20241774619 -0.000000019804 -1094.20241774674 -0.000000000549 -1094.20241774684 -0.000000000098 -1094.20241774681 0.000000000022 -1094.20241775 18 1.089629262150e+03 -6.885182608270e+03 2.533960185739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 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. -4.07254732e-01 5.18463718e-01 5.41521410e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 7 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 0.000858212 -0.000663559 -0.031635927 -0.000409128 -0.008247125 0.014679180 0.003880245 0.029160215 -0.063515343 0.000847241 -0.003896375 -0.016630795 -0.004030407 0.002957687 0.015600150 0.006367608 0.000386325 0.004515318 -0.000907306 -0.006256958 0.002107194 0.014534632 -0.005616236 0.009747029 0.005850361 -0.000378805 0.009549552 0.002474755 -0.000083769 0.008435790 -0.006261913 -0.005723455 0.009767288 0.004551307 0.003148734 0.005312107 0.003109311 -0.027245444 0.052979554 -0.005377063 -0.004755109 -0.009813661 0.000439946 0.000386015 0.003925245 0.000883916 0.004532372 -0.013256429 -0.004800238 -0.003817201 0.008927710 -0.003248679 -0.002544399 -0.007873581 0.000534896 -0.000192566 -0.002856654 -0.005599063 -0.003753571 0.005256699 -0.008528599 -0.006868791 -0.001196421 -0.001875020 0.003970644 0.006034527 0.008321988 0.004468974 -0.005923621 0.000129751 0.000528191 0.009580062 0.008097220 0.004949668 0.003995199 0.000601805 -0.001807775 -0.000684950 -0.001860665 0.000653487 -0.001900439 0.001474898 0.003434124 0.000215721 0.001772833 0.001273703 -0.000265129 -0.005756321 0.002594780 -0.011751654 -0.000153282 -0.002782191 -0.003064824 -0.003287857 -0.003207244 -0.001297569 0.000377226 0.002666523 -0.000095839 0.001339750 0.002258913 -0.001095014 -0.000552411 0.002246177 -0.002590017 -0.004050925 0.003510742 -0.000635084 -0.000532404 0.001807271 0.004609607 0.002596780 0.001969413 0.004141001 -0.000904248 -0.001206191 0.002385098 -0.001551901 -0.000852936 -0.005977912 -0.002906342 -0.001206337 0.000408244 -0.002367438 -0.001967220 0.003960091 -0.001595080 -0.001237765 -0.004183964 -0.004313858 -0.003278489 -0.000303519 -0.003034765 0.006150783 0.000648496 -0.005214613 0.004164418 -0.002501633 0.001042922 0.004736039 -0.002580830 0.003942568 0.002432239 -0.002814827 0.000518841 0.000329070 0.005317465 0.004570513 0.002873005 0.002347308 0.063515343 0.009319142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1094.21609396421 -1094.21611905659 -0.000025092377 -1094.21611895613 0.000000100462 -1094.21611915037 -0.000000194239 -1094.21611917020 -0.000000019830 -1094.21611917846 -0.000000008260 -1094.21611917855 -0.000000000096 -1094.21611917859 -0.000000000040 -1094.21611918 8 1.088673583177e+03 -6.833127802389e+03 2.508451397972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 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 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 -18.823389 -18.778747 -18.741636 -13.981544 -10.043922 -9.961124 -9.960507 -9.930342 -9.922242 -9.917010 -9.908053 -9.907646 -9.907456 -9.907327 -9.906554 -9.906177 -9.905706 -9.902523 -9.900127 -9.899121 -9.898822 -9.897573 -9.892492 -9.891164 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1.035042 1.036466 1.046666 1.051563 1.054760 1.063076 1.076656 1.080138 1.093804 1.108334 1.120796 1.134288 1.145476 1.163012 1.169317 1.178362 1.183745 1.197090 1.207934 1.234185 1.241615 1.245434 1.268624 1.296786 1.310038 1.339066 1.365196 1.392295 1.401256 1.458682 1.499243 1.523731 1.538307 1.606418 1.684763 1.755591 1.799041 22.317931 22.349371 22.462197 22.498597 22.518773 22.544244 22.559005 22.564325 22.570636 22.608156 22.613744 22.641226 22.657149 22.671895 22.681461 22.686753 22.698060 22.711432 22.728470 22.782570 22.785473 31.561472 41.494974 41.552821 41.581176 29.115611 29.116803 29.117408 22.048954 15.956022 15.961177 15.958263 15.954371 15.954803 15.957186 15.955357 15.954850 15.957673 15.956263 15.957485 15.955725 15.955242 15.954195 15.955980 15.955910 15.956311 15.954989 15.954494 15.955535 15.955198 2.486178 2.773754 2.497745 1.715616 1.497666 1.492210 1.571920 1.517610 1.508007 1.637470 1.606006 1.583100 1.606862 1.606034 1.604968 1.391427 1.560111 1.442610 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2.945567 3.020618 3.043137 2.912165 3.077119 3.057735 4.036785 5.088569 5.420903 5.100949 57.407767 57.407181 57.404051 57.391036 57.410297 57.411314 57.405929 57.406216 57.406775 57.399816 57.413151 57.403866 57.396687 57.387778 57.384572 57.397933 57.388935 57.391196 57.393088 57.383796 57.381244 80.073084 105.848356 105.839761 105.844475 1.088673583177D+03 PT14438.500S 2018-04-21T23:58:05.000+02:00 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 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 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 -0.479731 -0.242630 -0.236943 -0.093885 0.312527 -0.521299 -0.482844 -0.392434 -0.374332 -0.392661 -0.495363 0.484833 0.195585 0.461996 -0.445813 -0.371410 -0.236209 -0.251621 -0.466765 -0.374262 -0.249707 -0.510602 -0.225858 -0.234860 -0.251131 0.216273 0.216155 0.232775 0.211531 0.246831 0.204163 0.227533 0.203173 0.213159 0.198787 0.217571 0.363763 0.239198 0.286548 0.240724 0.265054 0.227657 0.229357 0.230733 0.235384 0.241815 0.243004 0.226975 0.227500 0.229757 0.00000 -9.96112 -9.96051 -9.93034 -9.92224 -9.91701 -9.90805 -9.90765 -9.90746 -9.90733 -9.90655 -9.90618 -9.90571 -9.90252 -9.90013 -9.89912 -9.89882 -9.89757 -9.89249 -9.89116 -9.88588 -1.02547 -0.94706 -0.91513 -0.83544 -0.78312 -0.76764 -0.74068 -0.70588 -0.67990 -0.67763 -0.67484 -0.67296 -0.66519 -0.63812 -0.60264 -0.56662 -0.54992 -0.54837 -0.53769 -0.53695 -0.51466 -0.50921 -0.48972 -0.46916 -0.45547 -0.45252 -0.44061 -0.43487 -0.42656 -0.41917 -0.41087 -0.40788 -0.40320 -0.39917 -0.39203 -0.39018 -0.38439 -0.37643 -0.37488 -0.36714 -0.36505 -0.36370 -0.35092 -0.34523 -0.34357 -0.32891 -0.32295 -0.31984 -0.31561 -0.30769 -0.30352 -0.29982 -0.29965 -0.29371 -0.29084 -0.28544 -0.27647 -0.27276 -0.26718 -0.24380 -0.22736 -0.21963 -0.21844 -0.21154 -0.20835 -0.15883 -0.06679 -0.03911 -0.03344 -0.03139 -0.03005 0.03075 0.06154 0.07727 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0.88743 0.89264 0.91031 0.91633 0.92105 0.92944 0.93969 0.95094 0.96498 0.97429 0.98646 0.99639 1.01058 1.01524 1.03504 1.03647 1.04667 1.05156 1.05476 1.06308 1.07666 1.08014 1.09380 1.10833 1.12080 1.13429 1.14548 1.16301 1.16932 1.17836 1.18375 1.19709 1.20793 1.23419 1.24161 1.24543 1.26862 1.29679 1.31004 1.33907 1.36520 1.39230 1.40126 1.45868 1.49924 1.52373 1.53831 1.60642 1.68476 1.75559 1.79904 22.31793 22.34937 22.46220 22.49860 22.51877 22.54424 22.55901 22.56432 22.57064 22.60816 22.61374 22.64123 22.65715 22.67189 22.68146 22.68675 22.69806 22.71143 22.72847 22.78257 22.78547 31.56147 41.49497 41.55282 41.58118 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 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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 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 H 1S|2S|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 1.13233 0.85945 0.93905 0.94023 1.28987 1.13388 1.01935 0.49321 0.34286 0.32254 1.13242 0.85924 0.95543 0.88853 1.20276 1.04756 1.16197 0.41280 0.23374 0.35205 1.13251 0.85917 0.97004 0.86973 1.07390 1.22814 1.08041 0.40341 0.39718 0.25849 1.15942 0.83083 0.83171 0.76280 0.89419 0.90391 1.20709 0.06451 0.02921 0.40534 1.17453 0.81390 0.73792 0.52493 0.85890 0.91238 0.71046 0.01150 0.03470 -0.08535 1.17427 0.81408 0.72158 0.65011 0.86526 0.89683 0.90892 0.05304 0.18578 0.22176 1.17425 0.81407 0.72250 0.66388 0.89809 0.86852 0.91254 0.10399 0.12105 0.19374 1.17426 0.81383 0.71636 0.71238 0.87820 0.83833 0.93604 0.07229 0.04689 0.20809 1.17431 0.81415 0.72812 0.65268 0.90623 0.80725 0.92236 0.10284 0.07062 0.19796 1.17432 0.81416 0.72900 0.64886 0.83271 0.87797 0.92227 0.05359 0.13971 0.20016 1.17431 0.81412 0.72957 0.67783 0.81448 0.92470 0.90519 0.04366 0.18861 0.20453 1.17440 0.81385 0.75184 0.41622 0.83946 0.82238 0.91693 -0.00820 0.04468 -0.27830 1.17468 0.81375 0.80326 0.30016 0.73247 0.88285 0.80397 0.16109 0.06770 0.05067 1.17442 0.81396 0.75721 0.40233 0.88418 0.77962 0.91184 -0.09234 0.15790 -0.23848 1.17439 0.81402 0.75255 0.55542 0.86033 0.83531 0.91607 0.17767 0.16212 0.20004 1.17438 0.81398 0.75302 0.55949 0.85003 0.83962 0.92335 0.10492 0.18523 0.16139 1.17441 0.81414 0.75454 0.52698 0.85016 0.83569 0.91932 0.09770 0.17526 0.08258 1.17442 0.81411 0.75494 0.53074 0.85449 0.82801 0.92165 0.12939 0.11859 0.11230 1.17439 0.81406 0.75087 0.55651 0.89261 0.78832 0.93110 0.09683 0.21899 0.22556 1.17439 0.81401 0.75145 0.55800 0.91558 0.78228 0.91472 0.15135 0.21536 0.10317 1.17442 0.81416 0.75511 0.53905 0.86334 0.83807 0.89997 0.18195 0.18726 -0.00799 1.17437 0.81430 0.75233 0.67727 0.93372 0.71152 0.98387 0.17894 0.07951 0.19795 1.17442 0.81415 0.75520 0.51938 0.90330 0.78260 0.91633 0.14042 0.21697 -0.00046 1.17442 0.81414 0.75460 0.52468 0.88906 0.78052 0.93319 -0.00554 0.20923 0.15603 1.17442 0.81417 0.75472 0.53343 0.90241 0.78821 0.91156 0.12270 0.23085 0.01490 0.51173 0.27925 0.51334 0.27501 0.51079 0.25725 0.51264 0.28444 0.51052 0.24392 0.50930 0.28485 0.51577 0.25893 0.51697 0.27995 0.50952 0.27898 0.51139 0.29538 0.51250 0.26705 0.47068 0.17286 0.51689 0.25150 0.51255 0.23375 0.51636 0.25156 0.51226 0.22366 0.51614 0.25816 0.51587 0.25845 0.51583 0.25580 0.51259 0.24913 0.50941 0.24334 0.50945 0.24656 0.51648 0.26055 0.51657 0.26120 0.51622 0.25841 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N 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 -0.472784 -0.246509 -0.272985 -0.089016 0.306138 -0.491631 -0.472619 -0.396672 -0.376515 -0.392750 -0.476989 0.506752 0.209399 0.449355 -0.447929 -0.365415 -0.230783 -0.238650 -0.449241 -0.380310 -0.245346 -0.503783 -0.222301 -0.230336 -0.247367 0.209018 0.211645 0.231957 0.202913 0.245556 0.205853 0.225304 0.203079 0.211508 0.193232 0.220451 0.356467 0.231617 0.253704 0.232087 0.264074 0.225700 0.225678 0.228363 0.238275 0.247244 0.243994 0.222973 0.222231 0.225363 0.00000 -6.01263685e-01 5.10078475e-01 7.22135526e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5283 1.2965 1.8355 2.7176 -138.9750 -137.5360 -144.1610 0.3061 -6.3025 4.1847 1.2490 2.6880 -3.9370 0.3061 -6.3025 4.1847 -22.7755 48.9240 18.0045 -63.2256 26.7648 -9.8620 12.7159 -2.4687 24.3366 -1.4318 -12654.6548 -2086.8702 -1069.4332 324.6837 133.0549 -287.8989 -33.3643 140.0121 -129.0248 -2403.8114 -2218.8943 -557.6738 57.0372 -66.8934 8.2411 0 -1094.2161192 9.959E-9 8.133E-6 0.9286153,1.9984614,-2.9270767,0.2275691,-4.6857842,3.1112396 C01 [X(C21H25N1O3)] -0.6012637 0.5100785 0.7221355 @ -0.000010952 -0.000010721 -0.000016020 -0.000022271 0.000019466 0.000021677 -0.000000301 0.000006544 0.000017819 0.000002379 0.000001779 -0.000005964 -0.000017585 -0.000005167 0.000034558 0.000008009 0.000009909 -0.000003938 0.000005171 -0.000001306 -0.000011941 0.000015693 0.000005817 -0.000025635 0.000006270 -0.000015374 0.000004820 0.000004164 0.000004257 0.000002969 -0.000010395 0.000002621 0.000009088 -0.000008973 -0.000008489 0.000018143 0.000017604 -0.000010409 -0.000049307 -0.000003982 -0.000003997 0.000004041 -0.000001855 -0.000000712 -0.000005209 0.000002669 0.000005017 -0.000000837 0.000002610 0.000005042 -0.000001045 -0.000002261 -0.000000507 -0.000001292 0.000006128 -0.000001197 0.000003765 0.000000306 0.000001950 0.000001717 0.000000066 0.000005201 -0.000004340 0.000010111 -0.000010584 -0.000003446 -0.000003525 -0.000006646 -0.000001243 0.000003452 -0.000000976 -0.000001024 -0.000003439 -0.000002318 0.000005929 -0.000001638 -0.000002707 -0.000000833 0.000004738 -0.000000412 -0.000000409 0.000003828 -0.000004999 0.000000941 -0.000002722 0.000002865 0.000002519 0.000001030 0.000007140 0.000001715 -0.000000332 0.000000406 0.000000153 0.000002188 -0.000001189 0.000000384 0.000000076 -0.000000023 0.000001786 -0.000002398 -0.000001390 0.000000608 -0.000000981 -0.000000839 -0.000000072 -0.000000324 -0.000001783 0.000000186 0.000003035 0.000004588 0.000003731 -0.000001540 0.000003256 -0.000001247 0.000002509 0.000003820 -0.000002110 -0.000000825 -0.000002917 0.000001309 -0.000001965 -0.000001402 0.000000276 -0.000002924 0.000002372 -0.000001794 -0.000000060 0.000002043 -0.000000711 -0.000000999 0.000002358 -0.000000003 0.000000572 0.000004008 -0.000001606 -0.000000577 0.000002231 -0.000000967 0.000000937 0.000001939 -0.000002996 0.000000496 -0.000003285 0.000002775 -0.000001437 -0.000001956 0.000001752 0.000000221 -0.000003325 0.000001330 314.2295999999998 AuxInfo=1/0/N:22,25,21,23,24,17,18,19,20,15,16,6,7,9,10,11,14,12,8,13,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s4s6;s4s7;s4;s8;s2s3s8;s11;s12;s12;s15;s16;s14;s14;s17s18;s2;s19;s20;s23s24;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s15;s16;s19;s20;s17;s18;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000297022 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:22,25,21,23,24,17,18,19,20,15,16,6,7,9,10,11,14,12,8,13,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s4s6;s4s7;s4;s8;s2s3s8;s11;s12;s12;s15;s16;s14;s14;s17s18;s2;s19;s20;s23s24;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s15;s16;s19;s20;s17;s18;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16371.inp" -scrdir="/scratch/" chk=000297022-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 000297022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 14 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000065 0.087526 0.024521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.097263e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2141.7867134422 300 700 300 91 91 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 0 314.2295999999998 AuxInfo=1/0/N:22,25,21,23,24,17,18,19,20,15,16,6,7,9,10,11,14,12,8,13,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s4s6;s4s7;s4;s8;s2s3s8;s11;s12;s12;s15;s16;s14;s14;s17s18;s2;s19;s20;s23s24;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s15;s16;s19;s20;s17;s18;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.333230 0.000000 2.782673 2.319321 0.000000 3.559495 6.254041 5.613080 0.000000 1.474685 3.685015 2.969378 2.957378 0.000000 2.481181 3.915543 3.383764 2.485857 1.555397 0.000000 2.407461 4.913521 4.443163 2.492706 1.542182 2.529896 0.000000 2.517636 2.411277 2.487765 4.372411 1.579804 2.565424 2.568114 0.000000 3.006411 5.437037 4.599822 1.485366 2.556195 1.539248 2.927799 3.941866 0.000000 2.951325 6.169893 5.403317 1.486536 2.547299 2.921744 1.539279 3.942407 2.444768 0.000000 4.722674 7.682271 6.902739 1.482013 4.371847 3.817770 3.821478 5.837502 2.463039 2.462151 0.000000 3.139790 3.202265 3.286797 5.334798 2.626228 3.962677 3.031749 1.535057 5.168593 4.518962 6.754295 0.000000 2.975785 1.384492 1.262128 5.318261 2.552875 3.048209 3.913449 1.527355 4.492343 5.099636 6.726202 2.497675 0.000000 5.861347 8.244265 7.675905 2.512923 5.348265 4.414967 4.978713 6.695807 3.085515 3.819442 1.526625 7.788721 7.458246 0.000000 4.431602 3.857682 4.556171 6.016252 3.675004 4.885291 3.663714 2.548398 6.081027 5.183466 7.424721 1.417763 3.580230 8.401609 0.000000 3.122829 4.003625 3.397636 5.979233 3.271334 4.730056 3.692851 2.583023 5.765676 4.982380 7.295803 1.419552 3.100414 8.476135 2.443123 0.000000 5.405816 5.021790 5.603440 7.137174 4.877630 6.202962 4.687408 3.857249 7.313562 6.125889 8.478987 2.461420 4.765347 9.552391 1.412730 2.827345 0.000000 4.394115 5.131337 4.706514 7.104247 4.578078 6.079067 4.707417 3.876243 7.051635 5.954675 8.364970 2.456277 4.412511 9.616794 2.816723 1.412591 2.442895 0.000000 6.815518 9.337602 8.596480 3.749822 6.497322 5.495788 6.238669 7.896117 4.063826 4.989326 2.556559 9.024486 8.524581 1.416513 9.724011 9.619674 10.874680 10.780456 0.000000 6.338841 7.998129 7.833813 2.958906 5.517966 4.465992 5.158530 6.636271 3.497454 4.312967 2.558133 7.785849 7.423165 1.418105 8.226386 8.677120 9.430536 9.824925 2.440189 0.000000 5.394427 5.567884 5.669462 7.625669 5.250824 6.715202 5.137078 4.380958 7.742052 6.471225 8.910497 2.846226 5.107468 10.114165 2.447804 2.454150 1.413656 1.414196 11.366562 10.172162 0.000000 5.304653 1.487198 2.727857 7.432934 4.916944 4.984289 6.268787 3.789510 6.429366 7.436971 8.800762 4.480036 2.437246 9.282018 5.171474 5.003034 6.190559 6.047483 10.261712 9.063619 6.580092 0.000000 8.013258 10.119150 9.552188 4.917964 7.586914 6.430157 7.397751 8.886251 5.118363 6.250187 3.859937 10.098923 9.440338 2.460759 10.743331 10.790054 11.945250 11.986346 1.414298 2.823490 12.527688 10.975318 0.000000 7.606954 8.891217 8.865918 4.340394 6.761396 5.569228 6.507801 7.782041 4.675722 5.720793 3.858055 9.003524 8.452530 2.458283 9.403689 9.953630 10.642035 11.129826 2.819707 1.412172 11.450018 9.857358 2.444156 0.000000 8.366926 9.919629 9.678925 5.160290 7.706147 6.466165 7.517559 8.840041 5.378296 6.561219 4.372833 10.093929 9.412001 2.847003 10.603792 10.945184 11.844092 12.149692 2.450086 2.452043 12.570072 10.791787 1.413778 1.415534 0.000000 3.432750 3.872496 3.990647 2.751300 2.187513 1.107585 2.824584 2.743415 2.166288 3.343695 4.084628 4.156082 3.349794 4.441084 4.800569 5.182162 6.176651 6.475379 5.627623 4.139741 6.904657 5.028249 6.406914 5.142182 6.203458 0.000000 2.724011 3.526151 2.794076 3.437979 2.196735 1.107735 3.493844 2.836916 2.172594 3.914398 4.625428 4.305675 2.718207 5.083902 5.353347 4.957229 6.677486 6.361933 5.994594 5.156736 7.111410 4.324920 6.839309 6.111677 6.895222 1.792963 0.000000 2.593795 5.242515 4.682460 3.442497 2.170422 3.485401 1.104036 2.834794 3.911108 2.174318 4.627441 2.711508 4.201111 5.907494 3.280933 3.090548 4.039181 3.882801 7.129835 6.165710 4.301865 6.588070 8.347049 7.535706 8.528310 3.841829 4.330032 0.000000 3.372528 4.916965 4.957699 2.769033 2.171800 2.824261 1.106974 2.733811 3.358050 2.171618 4.101019 3.211436 4.181277 5.043627 3.453867 4.187419 4.540789 5.118305 6.405138 4.928489 5.273389 6.355269 7.439514 6.208406 7.359928 2.668647 3.844440 1.792864 0.000000 3.441425 2.425044 3.287264 4.439267 2.182368 2.706826 2.846588 1.104668 4.124646 4.211193 5.917685 2.145219 2.126862 6.600244 2.569769 3.457137 3.981400 4.600886 7.868617 6.309559 4.815820 3.901738 8.743793 7.365602 8.525661 2.417992 3.084579 3.290948 2.569706 0.000000 2.695727 5.787634 4.498232 2.155171 2.836605 2.179465 3.336263 4.302760 1.118548 2.723826 2.783888 5.417101 4.682566 3.587166 6.496016 5.747169 7.646819 7.019935 4.295225 4.312999 7.879420 6.653599 5.450448 5.459786 5.954096 3.088738 2.480022 4.124114 4.038603 4.733567 0.000000 4.015969 5.894109 5.220298 2.114262 3.511632 2.176414 3.927470 4.733637 1.104599 3.394431 2.646240 6.074410 5.119507 2.676213 6.934615 6.752917 8.223792 8.069482 3.495778 2.952466 8.731347 6.768947 4.344404 3.914257 4.524164 2.472576 2.514389 4.958347 4.176769 4.761442 1.797568 0.000000 3.947574 7.025844 6.411622 2.114765 3.499595 3.918434 2.173453 4.731957 3.394661 1.106490 2.646204 5.101967 6.019300 3.986418 5.533491 5.576092 6.330695 6.366179 5.164408 4.434365 6.714543 8.358509 6.406952 5.831355 6.691944 4.154785 4.958687 2.522839 2.471194 4.885861 3.726279 4.213381 0.000000 2.636292 6.505356 5.346172 2.161689 2.831474 3.340918 2.172429 4.304613 2.733380 1.117114 2.788423 4.778204 5.289241 4.260298 5.632248 4.931179 6.475416 5.873834 5.212375 5.022730 6.585459 7.665384 6.563499 6.410515 7.079532 4.034814 4.142429 2.463920 3.086077 4.812724 2.534291 3.732973 1.798096 0.000000 4.664436 8.043941 6.950515 2.168200 4.662949 4.183087 4.273686 6.216610 2.716234 2.846846 1.120708 7.100995 6.973218 2.169149 7.922527 7.448782 8.934732 8.516184 2.644137 3.453783 9.207860 9.067754 4.052135 4.619297 4.862992 4.691361 4.833163 4.961725 4.788037 6.471649 2.568646 2.944454 3.154431 2.717644 0.000000 5.254807 8.306082 7.607214 2.094137 4.873861 4.578770 3.985820 6.287707 3.390707 2.559539 1.109378 7.014417 7.347283 2.157673 7.540025 7.541646 8.475991 8.476176 3.111829 2.995793 8.911482 9.517180 4.351530 4.267550 4.821783 4.760395 5.495117 4.634752 4.173805 6.335899 3.715195 3.689935 2.257501 2.950572 1.784705 0.000000 0.999940 3.870600 1.957426 4.281798 2.007839 2.710142 3.272641 2.605607 3.431937 3.880553 5.435688 3.332237 2.503634 6.441488 4.716750 3.226013 5.710761 4.554476 7.319478 6.879898 5.648376 4.622813 8.447362 8.064152 8.784843 3.675998 2.536822 3.480213 4.124876 3.585250 3.052343 4.294519 4.911282 3.569326 5.326827 6.079497 0.000000 4.909230 3.835223 4.951729 5.915989 3.864148 4.806684 3.789200 2.735090 6.030748 5.280184 7.329836 2.178032 3.811414 8.151559 1.096942 3.437539 2.175915 3.913652 9.514364 7.798410 3.439747 5.214612 10.431929 8.888852 10.155902 4.474663 5.327920 3.663226 3.272102 2.288694 6.618115 6.768852 5.578894 5.916152 7.959490 7.443077 5.211436 0.000000 2.547313 4.106834 2.866651 5.839774 3.149534 4.521337 3.828088 2.795317 5.447514 4.911122 7.085462 2.180045 2.983514 8.279402 3.436121 1.093671 3.920934 2.175685 9.315910 8.616767 3.442954 4.931477 10.510705 9.891194 10.775245 5.176354 4.599675 3.341042 4.537732 3.843176 5.238521 6.430913 5.639011 4.658348 7.088858 7.433289 2.472308 4.343711 0.000000 6.803160 9.725945 8.735032 4.062764 6.718173 5.844276 6.472703 8.204808 4.325514 5.114841 2.756789 9.266987 8.797188 2.177420 10.062097 9.709810 11.159097 10.841544 1.097636 3.435394 11.522755 10.614996 2.178784 3.917315 3.442859 6.162602 6.295315 7.268909 6.805027 8.317195 4.277608 3.909151 5.306096 5.105030 2.390442 3.270801 7.305633 9.965436 9.314495 0.000000 5.903767 7.287220 7.330828 2.632245 4.898484 3.968522 4.450484 5.877869 3.306899 3.844741 2.735810 6.971212 6.776597 2.163598 7.295172 7.955675 8.492554 9.064821 3.424710 1.095854 9.311405 8.443234 3.919119 2.190532 3.452327 3.466796 4.778960 5.459506 4.049176 5.450345 4.285335 2.988281 3.939123 4.729738 3.784577 3.051633 6.479281 6.805328 8.007490 4.328586 0.000000 6.406779 5.746684 6.584472 7.815156 5.755741 6.997251 5.429007 4.724610 8.098044 6.835256 9.131060 3.450725 5.660459 10.148727 2.176680 3.923151 1.095823 3.438514 11.508676 9.921546 2.180560 6.907474 12.532810 11.087985 12.345518 6.838308 7.522257 4.819081 5.106620 4.649149 8.519860 8.966456 6.916356 7.282797 9.670640 9.049864 6.744838 2.501697 5.016745 11.852445 8.931138 0.000000 4.840035 5.920113 5.190625 7.762725 5.301903 6.803496 5.460431 4.754713 7.675562 6.560966 8.942843 3.445924 5.129909 10.257606 3.912633 2.173785 3.437008 1.095918 11.351181 10.581988 2.178719 6.682404 12.603975 11.911239 12.864729 7.315886 7.021860 4.584575 6.000883 5.576769 7.500603 8.715678 6.973796 6.310722 8.974471 9.050425 4.939817 5.009564 2.499631 11.317108 9.882717 4.346186 0.000000 6.389198 6.580965 6.683752 8.596643 6.312616 7.792874 6.109942 5.476755 8.777770 7.379474 9.834671 3.942047 6.168092 11.074594 3.442128 3.447011 2.181456 2.182456 12.324990 11.148869 1.095822 7.520517 13.506390 12.437682 13.562397 7.981318 8.198936 5.207674 6.234441 5.888346 8.888482 9.782669 7.532757 7.455944 10.115830 9.765629 6.650182 4.345946 4.347542 12.455769 10.281036 2.515442 2.513117 0.000000 6.254201 2.059502 3.790862 8.116449 5.701158 5.697959 6.956101 4.468430 7.172183 8.174090 9.498338 5.092474 3.309105 9.885825 5.532156 5.751750 6.509072 6.693813 10.897107 9.526374 7.038140 1.098334 11.525595 10.232242 11.219695 5.553584 5.099865 7.296098 6.890602 4.345289 7.510745 7.436762 9.041669 8.505836 9.854384 10.192202 5.639222 5.416579 5.826419 11.332246 8.857390 7.084889 7.388952 7.933660 0.000000 5.416628 2.131501 2.732657 7.979493 5.274022 5.580506 6.619984 4.121402 6.991392 7.820222 9.348460 4.511021 2.731445 9.957699 5.266174 4.736929 6.100399 5.646553 10.925501 9.849764 6.272028 1.102452 11.721926 10.719682 11.630172 5.774820 4.931486 6.779791 6.823730 4.451476 7.079148 7.437853 8.744006 7.927514 9.530157 10.036898 4.666972 5.512331 4.599238 11.194034 9.235655 6.869708 6.144975 7.138975 1.817239 0.000000 5.281552 2.134715 2.693915 7.265712 4.990296 4.780480 6.444597 4.160740 6.104937 7.438329 8.544215 5.097555 2.731959 8.923898 5.940148 5.579813 7.044694 6.740895 9.791196 8.753601 7.400960 1.102450 10.447004 9.474550 10.303298 4.904667 3.934608 6.885062 6.605761 4.317495 6.264575 6.317851 8.426971 7.613943 8.742839 9.356656 4.516435 5.967767 5.330568 10.121236 8.246838 7.811893 7.323807 8.377039 1.817995 1.799353 0.000000 8.817660 11.024141 10.345882 5.868218 8.503905 7.341321 8.359734 9.836157 5.988679 7.159447 4.733834 11.057434 10.321654 3.450677 11.755273 11.687288 12.953091 12.890582 2.178741 3.919654 13.487285 11.812349 1.096184 3.439513 2.179896 7.388178 7.670781 9.284295 8.465263 9.742713 6.184581 5.202877 7.321936 7.365056 4.734634 5.203582 9.213270 11.476500 11.345808 2.505694 5.015222 13.567233 13.462470 14.463361 12.384979 12.540676 11.223324 0.000000 8.156512 8.949360 9.199918 4.995619 7.162867 5.964103 6.922605 8.005021 5.309765 6.326487 4.733297 9.226207 8.670435 3.449109 9.500104 10.286673 10.747241 11.447287 3.916102 2.176705 11.663314 9.909393 3.438393 1.096403 2.179984 5.352567 6.491261 7.958143 6.466750 7.449287 6.202899 4.559143 6.411945 7.124455 5.584715 5.079909 8.585048 8.873898 10.311762 5.013702 2.525780 11.110480 12.293449 12.647691 10.169809 10.833380 9.570392 4.346917 0.000000 9.383389 10.697080 10.553625 6.226500 8.692078 7.397380 8.546726 9.761498 6.380903 7.637224 5.468797 11.048684 10.275669 3.943048 11.526871 11.940430 12.785751 13.158878 3.444433 3.445849 13.556181 11.508339 2.181678 2.183916 1.096045 7.072625 7.759763 9.571642 8.339528 9.392257 6.961672 5.468962 7.760531 8.169966 5.938339 5.893274 9.758425 11.026530 11.778411 4.349098 4.361764 13.257116 13.893356 14.555093 11.875614 12.388386 10.985460 2.514094 2.514391 0.000000 C21H25NO3 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 0 314.2295999999998 AuxInfo=1/0/N:22,25,21,23,24,17,18,19,20,15,16,6,7,9,10,11,14,12,8,13,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s4s6;s4s7;s4;s8;s2s3s8;s11;s12;s12;s15;s16;s14;s14;s17s18;s2;s19;s20;s23s24;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s15;s16;s19;s20;s17;s18;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4261141 0.0957291 0.0874720 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102075 LenC2= 16579 LenP2D= 50970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.01D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 283 283 283 283 284 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1093.78823193572 -1093.93125313436 -0.143021198634 -1094.04341453149 -0.112161397137 -1093.12084462344 0.922569908053 -1094.12918775229 -1.008343128845 -1094.20653047993 -0.077342727648 -1094.21482551593 -0.008295035996 -1094.21608463107 -0.001259115139 -1094.21613408196 -0.000049450887 -1094.21615802013 -0.000023938172 -1094.21617418875 -0.000016168627 -1094.21618035625 -0.000006167494 -1094.21617765093 0.000002705317 -1094.21618071589 -0.000003064959 -1094.21618083499 -0.000000119102 -1094.21618083576 -0.000000000765 -1094.21618083584 -0.000000000077 -1094.21618083585 -0.000000000010 -1094.21618084 18 1.088673285260e+03 -6.833127434777e+03 2.508451255239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 402653184 MDV= 402467375 LenX= 402467375 LenY= 402376934 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= 402652380 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= 700000000 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= 1.90D-14 1.00D-09 XBig12= 3.95D+02 7.74D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.27D+02 2.94D+00. 150 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 4.54D-01 5.20D-02. 150 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.64D-04 7.45D-04. 95 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 2.40D-08 1.44D-05. 3 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 1.38D-12 7.96D-08. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 8.57D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 701 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.240 39.583 205.590 -6.795 8.963 213.562 419.711 90.729 339.201 -13.723 23.704 473.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9406.700S 2018-04-22T00:37:31.000+02:00 -18.82339 -18.77876 -18.74163 -13.98155 -10.04393 -9.96115 -9.96051 -9.93036 -9.92224 -9.91701 -9.90804 -9.90764 -9.90747 -9.90732 -9.90655 -9.90617 -9.90571 -9.90251 -9.90013 -9.89913 -9.89883 -9.89758 -9.89250 -9.89116 -9.88589 -1.02547 -0.94706 -0.91513 -0.83544 -0.78312 -0.76765 -0.74068 -0.70588 -0.67990 -0.67764 -0.67484 -0.67296 -0.66520 -0.63813 -0.60264 -0.56663 -0.54992 -0.54837 -0.53769 -0.53696 -0.51466 -0.50921 -0.48972 -0.46915 -0.45548 -0.45252 -0.44062 -0.43487 -0.42656 -0.41917 -0.41087 -0.40788 -0.40320 -0.39917 -0.39203 -0.39018 -0.38439 -0.37643 -0.37488 -0.36714 -0.36505 -0.36370 -0.35092 -0.34523 -0.34357 -0.32891 -0.32295 -0.31984 -0.31561 -0.30769 -0.30352 -0.29982 -0.29965 -0.29371 -0.29085 -0.28544 -0.27647 -0.27276 -0.26718 -0.24380 -0.22735 -0.21963 -0.21845 -0.21154 -0.20834 -0.15883 -0.06678 -0.03911 -0.03343 -0.03140 -0.03005 0.03074 0.06153 0.07726 0.08816 0.09217 0.09726 0.09860 0.10120 0.10409 0.11853 0.11891 0.12454 0.12957 0.13226 0.13289 0.13786 0.13924 0.14011 0.14656 0.14673 0.15277 0.15920 0.16098 0.16457 0.16744 0.17053 0.17115 0.17764 0.18086 0.18830 0.18961 0.19241 0.19585 0.20109 0.20804 0.21210 0.21578 0.21895 0.22285 0.22895 0.22994 0.23753 0.24025 0.24602 0.25097 0.26078 0.26743 0.27532 0.27683 0.28071 0.28193 0.28416 0.29311 0.29614 0.30394 0.30605 0.31017 0.31589 0.32512 0.33414 0.33918 0.34517 0.34598 0.35014 0.35474 0.36248 0.36336 0.36492 0.37225 0.37709 0.37913 0.38047 0.39255 0.39730 0.39853 0.40383 0.40758 0.41071 0.41875 0.42026 0.42274 0.42815 0.43243 0.44419 0.44583 0.45209 0.45913 0.46240 0.46691 0.48696 0.49717 0.50170 0.50738 0.51078 0.52259 0.52458 0.53065 0.53949 0.54590 0.56681 0.57554 0.58559 0.60855 0.61424 0.61652 0.62159 0.63174 0.63645 0.64229 0.66073 0.66709 0.67261 0.68379 0.69941 0.70809 0.71779 0.72710 0.75985 0.76656 0.77968 0.79678 0.80519 0.83247 0.84143 0.84638 0.85292 0.86645 0.88356 0.88743 0.89264 0.91030 0.91633 0.92105 0.92944 0.93969 0.95093 0.96498 0.97429 0.98646 0.99639 1.01057 1.01523 1.03503 1.03646 1.04666 1.05156 1.05475 1.06308 1.07666 1.08014 1.09382 1.10832 1.12079 1.13429 1.14548 1.16299 1.16930 1.17835 1.18374 1.19708 1.20794 1.23418 1.24158 1.24545 1.26863 1.29679 1.31000 1.33905 1.36519 1.39230 1.40126 1.45868 1.49924 1.52372 1.53830 1.60640 1.68476 1.75558 1.79901 22.31793 22.34937 22.46219 22.49860 22.51877 22.54424 22.55902 22.56432 22.57064 22.60815 22.61374 22.64122 22.65715 22.67189 22.68146 22.68676 22.69806 22.71142 22.72846 22.78258 22.78547 31.56147 41.49497 41.55282 41.58118 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N 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 -0.472673 -0.246504 -0.272948 -0.088946 0.305339 -0.491102 -0.472286 -0.397091 -0.376621 -0.393079 -0.476700 0.506860 0.209460 0.449290 -0.447757 -0.365446 -0.230777 -0.238691 -0.449211 -0.380419 -0.245362 -0.503763 -0.222316 -0.230334 -0.247394 0.208958 0.211582 0.231989 0.202958 0.245694 0.205886 0.225314 0.203115 0.211567 0.193166 0.220382 0.356460 0.231598 0.253690 0.232124 0.264103 0.225705 0.225684 0.228368 0.238273 0.247260 0.243989 0.222991 0.222231 0.225383 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C C C C C C C C C C -0.116213 -0.246504 -0.272948 -0.088946 0.305339 -0.070563 -0.037339 -0.151398 0.054580 0.021603 -0.063152 0.506860 0.209460 0.449290 -0.216159 -0.111756 -0.005071 -0.013007 -0.217087 -0.116316 -0.016994 0.225760 0.000674 -0.008103 -0.022010 0.00000 -6.14726225e-01 6.38866939e-01 5.97392215e-01 2.89239694e+02 3.95831345e+01 2.05589640e+02 -6.79471876e+00 8.96257914e+00 2.13561754e+02 -0.5115 -0.0006 -0.0004 -0.0002 3.7002 8.1157 20.9313 23.0437 29.2567 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 18.9305 22.9356 29.1977 34.3210 42.1239 54.4022 79.3601 88.0987 94.2238 107.7662 150.9507 169.5492 184.0366 200.4033 216.3181 222.4686 246.4238 257.3976 275.5050 301.4785 318.7687 343.1323 346.9946 362.6171 401.1984 404.4039 406.2943 433.1385 463.0631 488.6668 496.4999 526.3659 580.2582 593.4173 605.5066 615.2030 617.0449 663.9059 687.4073 698.1503 705.5043 714.5443 739.2719 752.0845 781.4004 794.4557 803.1474 808.8532 838.8986 846.9792 860.4517 865.8436 912.9128 916.9540 933.4032 940.6204 951.8209 971.5234 977.0976 982.6735 989.8022 990.8273 994.3333 996.7013 1009.2647 1017.9238 1023.5797 1028.2644 1029.9128 1063.1806 1076.5218 1084.3159 1109.5900 1113.6231 1124.8301 1135.3076 1148.5924 1152.4901 1157.3125 1169.1189 1172.1438 1179.8958 1186.8147 1193.0742 1194.5658 1209.4500 1218.5089 1238.9449 1268.5315 1280.7964 1299.0485 1305.2507 1314.1553 1329.7725 1338.4778 1340.6863 1349.3128 1362.3255 1379.0458 1382.6046 1391.5246 1401.5818 1421.8052 1435.0068 1439.5309 1442.0704 1449.8316 1453.6471 1458.0322 1461.9124 1466.2650 1479.4190 1480.4298 1483.4488 1590.7957 1593.7261 1600.2738 1610.3515 1614.5811 2844.2928 2877.5506 2893.3777 2981.6624 2983.3432 2996.8125 3009.7694 3023.3067 3036.7207 3042.0583 3046.3447 3072.4381 3111.2217 3114.3618 3118.0403 3120.8045 3128.1924 3134.1598 3141.7577 3145.8580 3156.6744 3158.6395 3159.8480 3173.4278 3403.9051 3.7927 5.0709 4.7671 3.8435 4.4257 4.9643 3.4322 1.6969 3.2251 2.3712 4.0714 4.2744 5.0332 3.5210 3.7376 3.3892 3.5447 3.8959 4.2867 5.4162 2.4659 3.4850 3.4278 3.1589 2.7754 2.2200 2.8515 2.5665 3.0701 3.5494 3.5188 4.0224 2.9717 1.4796 3.7401 4.9376 6.2842 3.3467 4.0225 1.9969 2.1951 2.9756 1.5986 3.0906 2.8549 3.0596 1.6895 3.9020 4.3559 1.2641 1.2490 5.6901 1.4273 1.5758 2.6506 3.0417 2.3790 1.4015 2.5461 1.3750 5.8691 5.6874 1.3399 1.3896 1.6595 1.9579 2.8286 2.2812 2.3114 2.1449 1.6142 1.6389 2.3262 1.2954 2.9309 2.6852 1.9805 1.8718 2.4384 1.0594 1.0636 1.1118 1.1086 1.3828 1.6804 2.1404 1.2993 1.3930 1.4144 1.6796 1.4576 1.5041 1.4025 1.4047 1.2938 1.3359 1.3721 1.4370 2.6989 6.2587 2.2557 1.5838 1.2020 1.1164 2.0834 2.0504 1.1094 1.0499 1.1001 1.0514 1.1131 1.3782 2.0715 1.6523 6.1855 6.1608 6.5497 6.4005 6.1338 1.0707 1.0703 1.0686 1.0607 1.0841 1.0636 1.0293 1.0889 1.0860 1.0902 1.0981 1.1000 1.0866 1.1049 1.0865 1.0863 1.0875 1.0916 1.0933 1.0953 1.1052 1.0978 1.1013 1.0970 1.0654 0.0008 0.0016 0.0024 0.0027 0.0046 0.0087 0.0127 0.0078 0.0169 0.0162 0.0547 0.0724 0.1004 0.0833 0.1030 0.0988 0.1268 0.1521 0.1917 0.2900 0.1476 0.2418 0.2432 0.2447 0.2632 0.2139 0.2773 0.2837 0.3879 0.4994 0.5111 0.6566 0.5895 0.3070 0.8079 1.1010 1.4097 0.8691 1.1199 0.5735 0.6437 0.8951 0.5147 1.0300 1.0270 1.1378 0.6421 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