Gaussian 09 GINC-KIMIK2027 CBGUSER 000263355 EM64L-G09RevD.01 6-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 382.3050999999997 0 1 AuxInfo=1/0/N:31,30,29,28,23,17,27,26,24,16,22,21,13,12,20,18,25,15,14,9,10,11,6,5,8,7,4,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.3,28.3,29.1,31.1/rA:50OO1N1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s6;s7;s5;s6;s11;s10;s9;s12s16;s9;s1s2s8;s14s18;s11;s10;s13;s15s23;s3s8;s14;s15;s21;s22;s26s28;s27s29;s4;s8;s12;s13;s16;s17;s18;s20;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28062.inp" -scrdir="/scratch/" chk=000263355.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263355 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R54 1 1 2 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 20 21 21 22 22 23 23 24 26 26 27 27 28 28 29 29 30 31 19 50 19 25 5 6 8 32 7 12 10 13 9 11 19 25 33 16 18 15 22 14 21 17 34 23 35 20 26 24 27 17 36 37 20 38 39 28 40 29 41 24 42 43 30 44 31 45 30 46 31 47 48 49 1.3705 0.9982 1.204 1.1541 1.5217 1.5193 1.5663 1.1312 1.43 1.3919 1.4435 1.3767 1.4206 1.4626 1.525 1.4591 1.1325 1.4178 1.45 1.4204 1.4328 1.418 1.4182 1.4085 1.091 1.4235 1.0912 1.4479 1.4189 1.4311 1.4324 1.3798 1.0892 1.089 1.3543 1.0899 1.0896 1.3832 1.09 1.3714 1.0963 1.37 1.0895 1.0893 1.3819 1.0892 1.3713 1.0892 1.4118 1.0896 1.4249 1.0898 1.0884 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 5 6 6 8 4 4 7 4 4 10 5 5 9 4 4 4 19 19 25 7 7 16 6 6 15 7 7 14 5 5 17 6 6 23 11 11 20 10 10 24 9 9 17 12 12 16 9 9 20 1 1 2 14 14 18 11 11 28 10 10 29 13 13 24 15 15 23 14 14 30 15 15 31 21 21 30 22 22 31 26 26 28 27 27 29 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 23 23 23 24 24 24 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 50 6 8 32 8 32 32 7 12 12 10 13 13 9 11 11 19 25 33 25 33 33 16 18 18 15 22 22 14 21 21 17 34 34 23 35 35 20 26 26 24 27 27 17 36 36 16 37 37 20 38 38 2 8 8 18 39 39 28 40 40 29 41 41 24 42 42 23 43 43 30 44 44 31 45 45 30 46 46 31 47 47 28 48 48 29 49 49 112.9363 114.3772 109.9685 107.9375 108.8201 109.4308 105.971 122.0923 118.2798 119.2565 119.787 120.8872 119.3202 117.5668 125.354 117.0732 110.2744 111.8363 108.9508 108.3967 108.4598 108.8532 120.684 120.1664 119.0879 119.0014 122.9648 118.0332 119.3674 122.9705 117.5273 121.6576 120.3106 118.0148 121.3899 121.1963 117.4118 119.7258 120.1358 120.006 119.8534 119.7353 120.4113 119.9225 119.3903 120.686 119.4828 119.554 120.9157 120.9365 117.6501 121.3723 121.3009 108.603 130.0944 120.2135 118.1112 121.6206 121.2797 119.5458 119.086 121.2372 118.8682 119.8921 120.3427 118.5832 121.074 120.0917 118.8189 121.0894 120.4376 119.1068 120.45 120.605 118.5241 120.8709 120.3306 120.1644 119.5005 120.4044 120.682 118.9129 119.5866 120.7608 119.6333 119.9849 121.1042 118.9109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A89 A90 3 3 25 25 8 8 7 7 -1 -2 180.2521 estimate D2E/DX2|estimate D2E/DX2 179.1184 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 50 50 6 6 8 8 32 32 5 5 8 8 32 32 5 5 5 6 6 6 32 32 32 4 4 12 12 4 4 7 7 4 4 13 13 4 4 10 10 5 5 11 11 5 5 9 9 4 4 25 25 33 33 7 7 18 18 7 7 16 16 6 6 22 22 6 6 15 15 7 7 21 21 7 7 14 14 5 5 34 34 6 6 35 35 11 11 26 26 11 11 20 20 10 10 27 27 10 10 24 24 9 9 36 36 9 9 38 38 11 11 40 40 10 10 41 41 13 13 42 42 14 14 44 44 15 15 45 45 21 21 46 46 22 22 47 47 1 1 4 4 4 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 19 19 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 19 19 19 19 19 19 16 16 16 16 18 18 18 18 15 15 15 15 22 22 22 22 14 14 14 14 21 21 21 21 17 17 17 17 23 23 23 23 20 20 20 20 26 26 26 26 24 24 24 24 27 27 27 27 17 17 17 17 20 20 20 20 28 28 28 28 29 29 29 29 24 24 24 24 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 31 2 8 7 12 7 12 7 12 10 13 10 13 10 13 19 25 33 19 25 33 19 25 33 9 11 9 11 17 34 17 34 15 22 15 22 23 35 23 35 16 18 16 18 14 21 14 21 1 2 1 2 1 2 17 36 17 36 20 38 20 38 24 27 24 27 29 41 29 41 20 26 20 26 28 40 28 40 16 37 16 37 24 42 24 42 18 39 18 39 30 44 30 44 23 43 23 43 31 45 31 45 12 37 12 37 14 39 14 39 30 46 30 46 31 47 31 47 15 43 15 43 28 48 28 48 29 49 29 49 26 48 26 48 27 49 27 49 1.6456 -178.787 108.1717 -78.8804 -129.0442 43.9037 -13.8727 159.0752 -139.4844 41.3748 97.1112 -82.0297 -18.2598 162.5994 168.957 48.2621 -72.1131 -65.0431 174.262 53.8867 52.5449 -68.15 171.4748 159.9235 -19.1485 -12.9578 167.9702 -168.341 10.131 4.812 -176.716 -179.4766 0.8038 -0.3223 179.9581 179.4151 -1.111 0.2703 179.7442 12.606 -164.5108 -168.244 14.6391 160.7401 -23.5879 -18.336 157.336 122.4489 -58.0342 -114.8171 64.6998 3.2201 -177.263 -3.8493 176.5457 173.2982 -6.3068 -2.0049 175.696 -179.1676 -1.4667 0.2211 -179.7661 179.9546 -0.0326 179.7894 -0.7914 0.0672 179.4865 9.6351 -174.5468 -166.2707 9.5474 176.0601 -7.3924 -8.1932 168.3544 4.2427 -178.242 -174.2631 3.2522 -0.1133 179.7736 -179.6063 0.2805 3.4034 -179.2446 -172.4203 4.9318 -4.5023 176.3538 171.3041 -7.8398 -0.0658 179.9949 179.9213 -0.018 0.0142 179.9953 -179.9729 0.0082 -4.7133 177.806 174.8865 -2.5942 -7.3326 175.4103 175.0527 -2.2044 1.6529 -179.1292 -174.9102 4.3077 -0.0817 179.6096 -179.4951 0.1962 0.0067 179.9446 -179.8773 0.0606 -2.2621 179.3428 176.8702 -1.5249 -0.0271 -179.9523 179.9922 0.067 3.7169 -177.8697 -175.5061 2.9073 0.0611 179.988 -179.6356 0.2913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 25200 NPrTT= 131013 LenC2= 21951 LenP2D= 68476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 3.07D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00566 0.00951 0.01090 0.01452 0.01535 0.01594 0.01660 0.01694 0.01705 0.01720 0.01759 0.01772 0.01851 0.01888 0.01935 0.01951 0.01968 0.01991 0.02006 0.02013 0.02030 0.02035 0.02062 0.02070 0.02089 0.02100 0.02104 0.02118 0.02129 0.02135 0.02157 0.02180 0.02187 0.02215 0.02249 0.02264 0.02278 0.02350 0.02887 0.03576 0.04328 0.05063 0.05459 0.05575 0.06052 0.07169 0.07702 0.07922 0.09947 0.14396 0.15330 0.15790 0.15969 0.15983 0.15986 0.15992 0.15995 0.15996 0.15999 0.16000 0.16000 0.16002 0.16009 0.16019 0.16065 0.16080 0.16338 0.18985 0.21225 0.21912 0.21972 0.22054 0.22080 0.22351 0.22601 0.22646 0.23261 0.23446 0.23616 0.24152 0.24357 0.24575 0.24688 0.24784 0.24936 0.25111 0.26174 0.27523 0.29718 0.30288 0.30329 0.31472 0.32630 0.33318 0.34100 0.34784 0.34811 0.34825 0.34845 0.34857 0.34861 0.34882 0.34893 0.34900 0.34902 0.34904 0.34928 0.34958 0.34998 0.35164 0.35690 0.36543 0.37121 0.37288 0.38111 0.38527 0.38824 0.39224 0.39526 0.39978 0.40199 0.40432 0.41153 0.41964 0.42197 0.42506 0.43318 0.43658 0.44895 0.46663 0.47002 0.47876 0.48117 0.48357 0.48695 0.49009 0.49468 0.50019 0.51529 0.53760 0.73738 0.97624 1.26638 RFO step: Lambda=-5.22257679D-07. 1 2 3 0.00176949 0.00000102 0.00000000 0.00000044 0.00000005 0.00000005 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 R54 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 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-0.32581 -0.22612 2.84666 1.82698 -1.31784 -2.30343 0.83493 -0.25076 2.88760 -0.04375 3.11897 3.05959 -0.06087 -0.00602 3.10013 -3.10952 -0.00337 -0.00329 -3.14045 3.12045 -0.01670 3.13532 -0.00733 0.01251 -3.13014 0.12020 -3.08722 -2.95747 0.11829 3.11019 -0.11552 -0.09847 2.95900 0.07102 -3.13379 -3.02046 0.05792 0.00632 -3.13905 -3.11098 0.02683 0.05116 3.13915 -3.02507 0.06292 -0.05271 3.11803 3.02347 -0.08898 -0.01419 3.13823 3.12294 -0.00783 0.00872 -3.13791 -3.12842 0.00814 -0.07389 3.13160 3.04614 -0.03155 -0.10959 3.08687 3.06847 -0.01826 0.01059 3.13386 -3.04873 0.07454 0.00002 3.13908 -3.14054 -0.00148 0.01302 -3.13960 -3.12475 0.00582 -0.03865 -3.13826 3.07325 -0.02636 0.00414 3.13990 -3.13231 0.00345 0.06029 -3.12318 -3.06281 0.03691 -0.00864 3.13875 3.13549 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000032 0.008093 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.994431e-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 R54 1 1 2 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 20 21 21 22 22 23 23 24 26 26 27 27 28 28 29 29 30 31 19 50 19 25 5 6 8 32 7 12 10 13 9 11 19 25 33 16 18 15 22 14 21 17 34 23 35 20 26 24 27 17 36 37 20 38 39 28 40 29 41 24 42 43 30 44 31 45 30 46 31 47 48 49 1.3933 0.9963 1.246 1.1922 1.5457 1.5463 1.5997 1.1027 1.4508 1.4126 1.4534 1.4016 1.4511 1.4745 1.5368 1.4759 1.1031 1.4256 1.4464 1.4546 1.4387 1.4478 1.4307 1.416 1.0951 1.4268 1.0933 1.4438 1.4285 1.4322 1.4346 1.3949 1.096 1.0946 1.377 1.0961 1.096 1.4029 1.089 1.3965 1.0933 1.3926 1.0951 1.0964 1.3996 1.0966 1.3948 1.0966 1.4213 1.0955 1.429 1.0952 1.0952 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 19 5 5 5 6 6 8 4 4 7 4 4 10 5 5 9 4 4 4 19 19 25 7 7 16 6 6 15 7 7 14 5 5 17 6 6 23 11 11 20 10 10 24 9 9 17 12 12 16 9 9 20 1 1 2 14 14 18 11 11 28 10 10 29 13 13 24 15 15 23 14 14 30 15 15 31 21 21 30 22 22 31 26 26 28 27 27 29 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 23 23 23 24 24 24 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 50 6 8 32 8 32 32 7 12 12 10 13 13 9 11 11 19 25 33 25 33 33 16 18 18 15 22 22 14 21 21 17 34 34 23 35 35 20 26 26 24 27 27 17 36 36 16 37 37 20 38 38 2 8 8 18 39 39 28 40 40 29 41 41 24 42 42 23 43 43 30 44 44 31 45 45 30 46 46 31 47 47 28 48 48 29 49 49 109.6174 115.0757 109.5772 107.3656 109.5038 109.9326 104.8796 123.0807 117.8466 118.7739 121.6391 119.6211 118.7187 117.2666 125.6781 117.0322 111.8076 111.3965 108.8614 108.6169 106.908 109.1207 120.999 120.586 118.378 118.8974 123.7077 117.3862 119.3876 123.8616 116.642 122.8 119.6813 117.4561 122.1152 119.4743 118.3962 120.1474 120.229 119.5175 119.8791 119.7921 120.3283 120.4055 118.7901 120.7925 118.9547 119.9496 120.9932 121.2774 117.8992 120.7916 123.4099 110.2846 126.3052 120.2736 118.6627 120.9913 122.0513 120.0408 117.7403 121.4986 120.453 118.0483 120.1087 119.3619 120.5291 120.2635 118.9443 120.7893 121.2051 118.4352 120.3384 121.0906 118.423 120.4858 120.5049 119.2909 120.1958 120.7318 119.4788 119.7892 118.9901 120.611 120.3551 119.4933 120.5398 119.9661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0 A89 3 25 8 7 -1 180.6059 -DE/DX|=|0.0001 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 50 50 6 6 8 8 32 32 5 5 8 8 32 32 5 5 5 6 6 6 32 32 32 4 4 12 12 4 4 7 7 4 4 13 13 4 4 10 10 5 5 11 11 5 5 9 9 4 4 25 25 33 33 7 7 18 18 7 7 16 16 6 6 22 22 6 6 15 15 7 7 21 21 7 7 14 14 5 5 34 34 6 6 35 35 11 11 26 26 11 11 20 20 10 10 27 27 10 10 24 24 9 9 36 36 9 9 38 38 11 11 40 40 10 10 41 41 13 13 42 42 14 14 44 44 15 15 45 45 21 21 46 46 22 22 47 1 1 4 4 4 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 19 19 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 19 19 19 19 19 19 16 16 16 16 18 18 18 18 15 15 15 15 22 22 22 22 14 14 14 14 21 21 21 21 17 17 17 17 23 23 23 23 20 20 20 20 26 26 26 26 24 24 24 24 27 27 27 27 17 17 17 17 20 20 20 20 28 28 28 28 29 29 29 29 24 24 24 24 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 2 8 7 12 7 12 7 12 10 13 10 13 10 13 19 25 33 19 25 33 19 25 33 9 11 9 11 17 34 17 34 15 22 15 22 23 35 23 35 16 18 16 18 14 21 14 21 1 2 1 2 1 2 17 36 17 36 20 38 20 38 24 27 24 27 29 41 29 41 20 26 20 26 28 40 28 40 16 37 16 37 24 42 24 42 18 39 18 39 30 44 30 44 23 43 23 43 31 45 31 45 12 37 12 37 14 39 14 39 30 46 30 46 31 47 31 47 15 43 15 43 28 48 28 48 29 49 29 49 26 48 26 48 27 49 27 3.4777 -176.7015 102.2233 -84.1387 -133.8842 39.7538 -20.5075 153.1305 -146.5022 35.1912 89.5665 -88.74 -25.1559 156.5375 171.4878 49.747 -70.6258 -61.4154 176.8439 56.471 56.5102 -65.2305 174.3966 164.3499 -13.8418 -9.2321 172.5762 -171.0728 5.9766 2.8466 179.896 -177.0784 4.0247 1.243 -177.6539 176.9993 -4.4035 -1.3568 177.2405 9.224 -168.5263 -172.425 9.8247 165.2878 -18.6362 -12.9077 163.1683 104.5823 -75.6033 -132.0903 47.7242 -14.4668 165.3477 -2.5168 178.7283 175.282 -3.473 -0.3179 177.646 -178.1261 -0.1623 -0.189 -179.9329 178.7776 -0.9663 179.6346 -0.4097 0.7223 -179.3221 6.8695 -176.8943 -169.4854 6.7508 178.2039 -6.6086 -5.6212 169.5663 4.088 -179.5546 -173.0231 3.3343 0.3659 -179.8514 -178.2459 1.5368 2.921 179.8572 -173.3419 3.5942 -3.0073 178.6667 173.2525 -5.0734 -0.8098 179.813 178.9327 -0.4445 0.5052 -179.7883 -179.2376 0.4689 -4.2171 179.4647 174.5126 -1.8055 -6.2733 176.8628 175.8215 -1.0423 0.6068 179.5522 -174.6865 4.2589 0.0032 179.8592 -179.9535 -0.0975 0.7412 -179.8933 -179.039 0.3266 -2.2057 -179.8086 176.0887 -1.5142 0.2391 179.9008 -179.4613 0.2003 3.4394 -178.9514 -175.4964 2.1127 -0.5011 179.8354 179.6433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 382.3050999999997 AuxInfo=1/0/N:31,30,29,28,23,17,27,26,24,16,22,21,13,12,20,18,25,15,14,9,10,11,6,5,8,7,4,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.3,28.3,29.1,31.1/rA:50OO1N1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s6;s7;s5;s6;s11;s10;s9;s12s16;s9;s1s2s8;s14s18;s11;s10;s13;s15s23;s3s8;s14;s15;s21;s22;s26s28;s27s29;s4;s8;s12;s13;s16;s17;s18;s20;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.245524 0.000000 4.277724 3.857315 0.000000 3.488352 3.107780 3.514560 0.000000 4.752722 4.478791 3.559143 1.521702 0.000000 3.538472 3.612284 4.907530 1.519269 2.555811 0.000000 5.972639 5.271971 4.140516 2.583170 1.430023 3.589970 0.000000 2.353152 2.478025 2.613173 1.566327 2.529207 2.509366 3.716696 0.000000 7.042843 6.453720 4.511607 3.831979 2.437926 4.865091 1.420634 4.706355 0.000000 3.797836 3.513400 5.825984 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2.181394 9.846841 9.252130 10.261232 6.182431 10.102795 6.434859 3.925985 4.081350 2.693583 8.118062 9.006766 1.096632 6.648655 3.440714 8.020880 2.167970 6.178168 6.821974 7.756382 5.952804 10.899887 9.902655 11.274608 11.013228 5.468414 5.018661 4.785904 2.442809 10.046051 0.000000 6.989434 5.948327 7.331435 4.694455 5.188197 4.605317 4.723223 6.036691 5.931204 4.127165 3.461307 6.568798 5.574731 3.923404 4.849274 7.179805 7.449881 6.170640 6.158343 5.357610 2.161525 3.573446 6.123090 5.816074 6.648117 3.425247 5.069049 1.095526 3.875556 2.187846 4.649529 3.940682 6.832890 7.148897 6.184186 8.079784 8.503762 7.239919 5.949539 2.446822 3.465014 7.040232 6.556817 4.340882 5.914941 0.000000 5.082261 4.103880 7.291334 5.091923 6.452325 4.704830 6.831515 5.565051 8.264053 3.460314 6.158292 7.617989 5.906216 7.087995 3.934474 9.186859 8.912517 8.957590 4.668249 8.453638 4.919270 2.157577 6.192381 5.366562 6.440567 6.924099 3.429311 4.723707 1.095243 5.842040 2.190169 4.441900 6.316587 7.666374 6.845771 10.245793 9.797354 10.042004 9.210116 4.425785 2.449601 7.269453 5.969651 7.859805 4.344846 4.003221 0.000000 9.021864 7.615463 8.223203 6.364447 6.424197 6.696007 5.452222 7.662227 6.226670 6.497187 3.978746 7.774794 7.624035 3.458371 7.337183 7.639273 8.317538 5.868474 7.968763 4.650223 3.443564 5.881977 8.341592 8.219384 7.861053 2.172401 7.590670 2.189299 6.204942 1.095218 7.086018 5.509736 8.546993 8.580906 8.000667 8.309420 9.408667 6.788338 4.775703 4.319253 5.467349 9.175753 8.977442 2.511275 8.415136 2.526051 6.070957 0.000000 5.958187 5.893873 9.155221 6.403735 7.739852 5.426362 8.259355 6.950498 9.700905 3.973657 7.680900 8.752395 6.194355 8.720433 3.459066 10.505137 10.080455 10.509356 6.081532 10.095319 6.332059 3.442984 5.885688 4.652350 8.135620 8.578154 2.167427 6.168109 2.192122 7.408000 1.095292 6.089368 7.397180 8.654803 7.274460 11.582055 10.872587 11.589719 10.899588 5.593913 4.324873 6.810251 4.791299 9.546956 2.507718 5.259880 2.520244 7.583884 0.000000 0.996265 2.416790 5.249326 4.210172 5.613462 4.022486 6.819844 3.281735 8.016278 3.779213 7.173184 5.958334 4.756314 8.489406 4.360607 8.226605 7.321330 9.221085 1.966212 9.408972 6.609279 3.778466 5.226284 5.047683 4.281405 9.106184 4.838717 7.402047 4.322797 8.625952 4.828324 4.439272 3.361652 5.348851 5.357582 9.260619 7.772598 10.106769 10.410677 5.805083 3.891487 6.055678 5.772706 10.135929 5.591991 7.254901 4.785285 9.339991 5.572485 0.000000 0.2098374 0.1287430 0.1075715 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= 337 338 338 338 339 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 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= 25200 NPrTT= 131013 LenC2= 21796 LenP2D= 67668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 2.98D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 338 339 339 340 340 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1281.42961386361 -1281.44242771330 -0.012813849691 -1281.65974968984 -0.217321976539 -1281.18954682762 0.470202862218 -1281.84119814124 -0.651651313616 -1281.86590880264 -0.024710661407 -1281.86761658819 -0.001707785545 -1281.86786383662 -0.000247248436 -1281.86788871758 -0.000024880956 -1281.86787406000 0.000014657582 -1281.86792491315 -0.000050853151 -1281.86791173207 0.000013181082 -1281.86792667902 -0.000014946957 -1281.86792726058 -0.000000581559 -1281.86792727963 -0.000000019050 -1281.86792728025 -0.000000000622 -1281.86792728032 -0.000000000063 -1281.86792728033 -0.000000000013 -1281.86792728 18 1.276838383481e+03 -8.798059162325e+03 3.331526967258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 939524096 MDV= 939276051 LenX= 939276051 LenY= 939154506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.44750612e-01 6.76958708e-01 -1.15095221e+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 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 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 -0.019210485 -0.017533671 -0.015393322 0.004068785 0.039896856 0.054310726 0.060380070 -0.039680523 0.048602827 0.004167496 0.013145348 0.013226532 -0.005656768 0.006282770 0.003615419 -0.001676490 0.007628659 0.013484209 -0.003521509 0.006423569 0.001210812 -0.000743470 -0.007312140 -0.013078822 0.017364365 -0.001546562 0.000196083 0.007500627 -0.004527083 0.008061757 -0.007389089 -0.007834794 -0.004409805 0.002001662 -0.009281119 -0.006031594 -0.001778436 -0.005961772 -0.016731347 0.016394006 0.000653279 0.004835932 -0.013264775 0.006304431 -0.012408496 0.007965586 0.002366515 0.002518446 -0.005271370 -0.008136535 -0.009419664 0.000027452 -0.015163902 -0.013757338 -0.002474594 -0.033127860 -0.039147375 -0.004866671 0.015451569 0.013614121 -0.006637472 -0.010237616 -0.006136167 0.014847353 -0.011451438 0.000342120 0.009988403 -0.012254551 -0.007556321 -0.010780692 0.011447612 0.005965574 -0.052421084 0.033187829 -0.042696037 0.008626966 -0.002779037 0.001389396 -0.000016274 -0.005502278 -0.014923539 -0.005669655 0.011404025 0.002416503 -0.009322871 0.010839643 0.006923189 -0.007234859 0.009132386 0.005071602 -0.002611128 0.007518507 0.014928110 0.000490119 -0.012012167 -0.013711281 0.001935037 0.009557309 0.015176387 -0.000427715 -0.003980181 0.001942147 0.001121999 0.001489787 0.000170722 0.004433900 -0.001278059 0.000284532 0.000910329 -0.003555692 -0.001984407 0.003813652 -0.001505534 -0.000691299 0.003856197 0.001840194 0.001482058 -0.000544942 -0.000161214 0.000629330 -0.004503636 0.004432632 0.000526844 -0.000795133 -0.000800434 -0.003939968 -0.003308798 0.001812511 -0.002921792 0.004440666 0.001733793 0.001306705 -0.003287611 0.001606277 -0.003242560 -0.003551047 0.001575153 -0.001207830 0.001190092 0.000411101 0.003616653 0.000140505 0.004302329 0.002280388 -0.003495897 0.003111687 0.000453572 0.004797201 0.002068389 0.000806266 0.060380070 0.013777645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1281.88847017965 -1281.88850520365 -0.000035024000 -1281.88851313879 -0.000007935138 -1281.88850691310 0.000006225690 -1281.88861766548 -0.000110752381 -1281.88864706813 -0.000029402650 -1281.88863579173 0.000011276399 -1281.88864756563 -0.000011773891 -1281.88864814656 -0.000000580936 -1281.88864815122 -0.000000004662 -1281.88864815166 -0.000000000439 -1281.88864815179 -0.000000000132 -1281.88864815186 -0.000000000064 -1281.88864815 13 1.275362656029e+03 -8.709638670034e+03 3.288110044114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 939524096 MDV= 939276051 LenX= 939276051 LenY= 939154506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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0.234212 0.265418 0.245227 0.232811 0.238543 0.239815 0.267708 0.267721 0.229223 0.242630 0.241122 0.241690 0.235882 0.240184 0.230909 0.233100 0.390699 0.00000 -8.92252996e-01 8.91077642e-01 -1.43952380e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2679 2.2649 -3.6589 4.8642 -149.3140 -175.8995 -183.2034 0.8962 -0.7090 20.0270 20.1583 -6.4272 -13.7311 0.8962 -0.7090 20.0270 2.7775 43.6827 -58.3136 -24.4364 27.4547 1.5509 -27.8479 30.9008 -15.3462 46.7748 -7302.3015 -4368.5848 -2408.3294 52.2483 -237.0090 210.0143 117.7301 -130.9544 -55.2950 -1914.6092 -1730.4735 -1150.3627 13.2924 -150.8740 19.0804 0 -1281.8886482 7.049E-9 3.198E-5 14.9872003,-4.7784506,-10.2087497,0.6662943,-0.5271396,14.8895772 C01 [X(C28H19N1O2)] -0.892253 0.8910776 -1.4395238 @ -0.000051774 -0.000026639 -0.000055120 0.000028747 0.000015260 -0.000009700 -0.000107382 0.000034113 -0.000033378 0.000029902 -0.000029820 -0.000052167 0.000052189 -0.000010578 0.000089906 0.000012726 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-0.000008265 0.000026380 0.000037252 0.000036993 0.000027783 -0.000046260 -0.000022535 0.000012982 -0.000003150 0.000002024 0.000007384 -0.000023079 0.000005302 -0.000001224 -0.000019124 0.000004631 -0.000005190 -0.000001036 0.000004485 0.000003786 0.000004360 -0.000015885 0.000008779 -0.000026374 -0.000005796 -0.000016254 0.000005118 -0.000002223 0.000009191 -0.000013953 -0.000011526 -0.000002412 -0.000003230 0.000001780 -0.000008540 0.000011442 -0.000007271 0.000003263 0.000003970 -0.000006970 0.000004548 0.000008277 -0.000000928 -0.000000252 0.000008162 -0.000002672 0.000004146 0.000009372 -0.000009857 0.000005777 0.000007058 0.000019959 -0.000003243 -0.000016224 382.3050999999997 AuxInfo=1/0/N:31,30,29,28,23,17,27,26,24,16,22,21,13,12,20,18,25,15,14,9,10,11,6,5,8,7,4,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.3,28.3,29.1,31.1/rA:50OO1N1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s6;s7;s5;s6;s11;s10;s9;s12s16;s9;s1s2s8;s14s18;s11;s10;s13;s15s23;s3s8;s14;s15;s21;s22;s26s28;s27s29;s4;s8;s12;s13;s16;s17;s18;s20;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000263355 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C28H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 382.3050999999997 0 1 AuxInfo=1/0/N:31,30,29,28,23,17,27,26,24,16,22,21,13,12,20,18,25,15,14,9,10,11,6,5,8,7,4,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.3,28.3,29.1,31.1/rA:50OO1N1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s6;s7;s5;s6;s11;s10;s9;s12s16;s9;s1s2s8;s14s18;s11;s10;s13;s15s23;s3s8;s14;s15;s21;s22;s26s28;s27s29;s4;s8;s12;s13;s16;s17;s18;s20;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29157.inp" -scrdir="/scratch/" chk=000263355-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263355 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000211 0.000073 0.076107 0.013002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.256148e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2864.2773303126 348 820 348 105 105 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 0 382.3050999999997 AuxInfo=1/0/N:31,30,29,28,23,17,27,26,24,16,22,21,13,12,20,18,25,15,14,9,10,11,6,5,8,7,4,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.3,28.3,29.1,31.1/rA:50OO1N1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s6;s7;s5;s6;s11;s10;s9;s12s16;s9;s1s2s8;s14s18;s11;s10;s13;s15s23;s3s8;s14;s15;s21;s22;s26s28;s27s29;s4;s8;s12;s13;s16;s17;s18;s20;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325048 0.000000 4.552995 3.705306 0.000000 3.424138 3.271481 3.581601 0.000000 4.739173 4.616811 3.637752 1.545695 0.000000 3.342875 3.846196 5.010477 1.546264 2.608829 0.000000 6.013148 5.494316 4.296350 2.634807 1.450847 3.621862 0.000000 2.405773 2.486334 2.667982 1.599677 2.570053 2.569353 3.814105 0.000000 7.153461 6.685261 4.739089 3.913554 2.477837 4.920572 1.451101 4.839129 0.000000 3.438596 3.757519 5.894962 2.619345 3.894109 1.453379 4.687810 3.443507 6.084531 0.000000 6.507048 5.640809 5.106616 3.170237 2.602784 3.947588 1.474499 4.535287 2.494943 4.613259 0.000000 4.990483 5.312664 3.706881 2.534602 1.412551 3.368760 2.464393 2.907417 2.803447 4.795695 3.853998 0.000000 4.008857 5.039423 5.764385 2.549047 3.005376 1.401565 4.073025 3.371564 5.134863 2.456479 4.650746 3.280185 0.000000 7.852380 6.761265 5.919380 4.564105 3.878643 5.389748 2.522956 5.820124 2.859075 5.970853 1.447776 4.980578 6.065913 0.000000 4.175440 4.941396 7.242434 3.938122 5.064930 2.504260 5.857361 4.675666 7.198901 1.454580 5.769474 5.805845 2.830236 7.095676 0.000000 7.288519 7.159815 4.783270 4.386989 2.857957 5.344461 2.503805 5.003747 1.425638 6.678098 3.814998 2.421409 5.280687 4.283391 7.715793 0.000000 6.344834 6.587276 4.350139 3.862350 2.483398 4.706596 2.879772 4.217850 2.447699 6.132373 4.346339 1.415975 4.473673 5.165646 7.099660 1.394921 0.000000 8.406296 7.671192 5.662583 5.112099 3.807077 6.123387 2.516728 6.080825 1.446450 7.146401 2.866438 4.244163 6.425313 2.446455 8.268532 2.466749 3.750480 0.000000 1.393325 1.246028 3.474403 2.597539 3.936349 3.064187 5.058194 1.536789 6.214146 3.292418 5.467266 4.422901 4.066807 6.729650 4.427656 6.505999 5.753072 7.365070 0.000000 8.688939 7.678938 6.136298 5.361190 4.333946 6.319152 2.900638 6.465876 2.461003 7.108390 2.506017 5.116230 6.822172 1.443777 8.241314 3.737483 4.904201 1.377004 7.561814 0.000000 6.077675 5.213340 5.658384 3.056256 3.141339 3.399283 2.563602 4.535700 3.822812 3.646953 1.430735 4.518451 4.287808 2.449640 4.722356 5.031924 5.312237 4.278074 5.134113 3.775550 0.000000 3.678210 3.170014 5.836169 3.066501 4.454571 2.550067 5.036274 3.739704 6.483461 1.438672 4.665606 5.550300 3.799982 5.870446 2.471997 7.263171 6.873352 7.379429 3.216903 7.127851 3.556072 0.000000 4.651412 5.961876 7.118559 3.881165 4.407033 2.475155 5.365612 4.610795 6.403488 2.859364 5.787515 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7.137980 8.112871 0.000000 7.014442 5.908887 6.722472 4.311021 4.532394 4.512678 3.847627 5.703361 4.961253 4.378305 2.479012 5.916477 5.453778 2.829000 5.293789 6.268175 6.668611 5.106797 6.059119 4.265797 1.402910 3.957587 6.204451 6.140626 6.140866 2.430464 5.758642 0.000000 4.512607 3.978262 7.059961 4.462714 5.837540 3.822137 6.334688 5.031300 7.785334 2.473750 5.791229 6.939071 4.928729 6.868822 2.839235 8.624053 8.260972 8.593149 4.249574 8.209100 4.536006 1.396506 5.121724 4.271351 6.092189 6.861671 2.439312 4.562090 0.000000 8.224351 6.914069 7.291116 5.387835 5.351983 5.803040 4.357352 6.720132 5.160578 5.775893 2.883709 6.690236 6.703737 2.463932 6.713693 6.566157 7.223025 4.901156 7.158161 3.769141 2.452080 5.292034 7.516368 7.525825 6.910039 1.399561 7.149839 1.421331 5.838742 0.000000 5.084417 5.096587 8.199443 5.335850 6.666675 4.331071 7.235461 5.928858 8.675000 2.878446 6.744605 7.660931 5.126020 7.862315 2.463805 9.439500 8.990701 9.538227 5.164952 9.201108 5.439676 2.456013 4.913077 3.767157 7.150537 7.849963 1.394809 5.452724 1.429032 6.771585 0.000000 3.825059 2.974905 3.645291 1.102696 2.150010 2.183903 2.701884 2.163523 4.071796 2.736896 2.759565 3.381864 3.422601 4.051398 4.173235 4.830604 4.573535 5.040314 2.741223 5.022199 2.464812 2.656853 4.639236 4.932912 2.767563 4.779634 5.139419 3.550033 3.997101 4.584198 5.081087 0.000000 2.372622 3.302813 3.202275 2.217341 2.885065 2.765258 4.292524 1.103063 5.168756 3.794610 5.217736 2.730855 3.110676 6.541266 4.794013 5.055958 4.017139 6.522606 2.136470 7.080231 5.271965 4.402974 4.264287 4.969427 2.112209 7.579202 5.992348 6.515801 5.662773 7.574804 6.362146 3.074841 0.000000 4.354974 5.094448 3.755640 2.711457 2.174064 3.312416 3.461470 2.609775 3.896004 4.721802 4.763074 1.095115 3.068457 5.976059 5.624281 3.395439 2.152715 5.333253 4.042598 6.189796 5.225952 5.577525 4.322870 5.440527 3.011640 7.234414 7.002898 6.616744 6.935507 7.515944 7.566932 3.715539 2.040331 0.000000 4.493574 5.521443 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7.070440 3.492075 6.895437 2.185713 8.161193 3.961490 4.833227 7.264185 3.448261 9.262775 2.652342 4.042590 1.096092 8.240733 2.154728 5.369490 8.440697 8.469154 9.383106 6.395346 4.628676 10.418406 6.171143 9.672828 5.873654 10.609226 6.046003 7.252617 5.894166 6.655946 2.374112 4.739063 0.000000 9.716595 8.586846 6.991072 6.420716 5.424905 7.375981 3.995537 7.499028 3.461108 8.099726 3.488840 6.178125 7.895719 2.191762 9.219451 4.621588 5.871566 2.156774 8.551569 1.096035 4.634653 8.035379 9.026185 9.628413 7.092843 2.688929 10.121527 4.875195 9.043823 4.083231 10.052811 6.013714 8.142734 7.255424 7.606524 4.729556 6.787019 2.502528 0.000000 5.275360 4.734358 5.594483 2.455461 2.884415 2.412804 2.814342 3.984937 4.203252 2.607312 2.189251 4.207827 3.330882 3.442942 3.661354 5.205481 5.205678 4.942171 4.502759 4.664977 1.088974 2.766310 4.201597 4.338298 4.754309 3.896466 4.542317 2.139213 3.842869 3.420909 4.626689 2.079616 4.620539 4.734772 3.807036 6.218033 6.211385 6.014058 5.597832 0.000000 3.717991 2.576465 5.038928 2.729380 4.077457 2.812033 4.551181 3.325192 5.970452 2.204437 4.147846 5.252167 4.197661 5.275673 3.475119 6.813671 6.524482 6.793105 2.867482 6.501665 3.197699 1.093319 4.974818 4.692799 4.148875 5.528440 3.922042 3.633133 2.140433 4.832207 3.432866 2.006998 4.199517 5.381192 4.925374 7.875991 7.421393 7.848744 7.381900 2.657593 0.000000 5.451049 6.929322 7.799768 4.731995 5.016242 3.453157 5.954784 5.390031 6.819939 3.954227 6.500296 4.984227 2.183440 7.830699 3.447687 6.774068 5.901631 8.067899 5.912349 8.526137 6.067030 5.390795 1.095138 2.165227 6.697059 8.643804 4.649052 7.076246 6.191423 8.335027 5.888643 5.575007 4.882098 4.628909 2.483863 7.661567 6.203997 8.806413 9.562746 5.100752 6.053758 0.000000 5.549109 6.859828 8.821283 5.511432 6.318682 3.966934 7.158780 6.188122 8.317507 3.486228 7.259630 6.722342 3.444173 8.572892 2.184768 8.603407 7.861192 9.447203 6.130121 9.582343 6.355009 4.655163 2.169011 1.096379 7.640650 9.041641 2.701703 6.977616 4.892457 8.352919 4.092747 6.012257 5.962203 6.409876 4.330042 9.588922 8.343335 10.343913 10.570744 5.305004 5.632963 2.510159 0.000000 9.620151 8.239051 7.674772 6.512971 6.018546 7.233488 4.696596 7.743340 4.895231 7.527142 3.476543 7.153742 7.999779 2.175971 8.563309 6.285097 7.288289 4.050547 8.442686 2.679720 3.908791 7.159763 8.968361 9.226007 7.584180 1.096589 9.165692 3.430885 7.868460 2.170645 8.863658 5.809380 8.562636 8.140010 8.039685 6.696142 8.331133 4.755178 2.419626 4.991276 6.554625 9.671048 10.100907 0.000000 5.728645 6.496086 9.268556 6.077680 7.228366 4.683562 7.926465 6.715453 9.276906 3.483863 7.650372 7.976583 4.883080 8.863600 2.181393 9.846841 9.252130 10.261232 6.182430 10.102795 6.434859 3.925985 4.081350 2.693583 8.118061 9.006766 1.096631 6.648655 3.440714 8.020880 2.167970 6.178168 6.821974 7.756382 5.952804 10.899886 9.902654 11.274608 11.013227 5.468414 5.018661 4.785903 2.442809 10.046051 0.000000 6.989433 5.948327 7.331435 4.694455 5.188197 4.605316 4.723223 6.036691 5.931205 4.127165 3.461307 6.568797 5.574731 3.923404 4.849274 7.179805 7.449881 6.170640 6.158343 5.357610 2.161525 3.573446 6.123090 5.816074 6.648116 3.425248 5.069049 1.095526 3.875555 2.187847 4.649529 3.940682 6.832890 7.148896 6.184186 8.079783 8.503761 7.239918 5.949539 2.446822 3.465013 7.040232 6.556817 4.340882 5.914941 0.000000 5.082261 4.103880 7.291333 5.091923 6.452325 4.704830 6.831515 5.565050 8.264053 3.460314 6.158292 7.617989 5.906216 7.087995 3.934473 9.186859 8.912517 8.957590 4.668248 8.453638 4.919270 2.157577 6.192381 5.366562 6.440567 6.924099 3.429311 4.723707 1.095243 5.842040 2.190169 4.441899 6.316587 7.666374 6.845770 10.245792 9.797353 10.042004 9.210116 4.425786 2.449601 7.269453 5.969651 7.859805 4.344846 4.003221 0.000000 9.021863 7.615463 8.223202 6.364447 6.424196 6.696006 5.452222 7.662227 6.226670 6.497187 3.978746 7.774793 7.624035 3.458370 7.337183 7.639272 8.317538 5.868473 7.968763 4.650222 3.443564 5.881977 8.341591 8.219383 7.861052 2.172400 7.590670 2.189299 6.204941 1.095217 7.086019 5.509735 8.546993 8.580905 8.000666 8.309420 9.408666 6.788337 4.775702 4.319252 5.467349 9.175753 8.977442 2.511276 8.415135 2.526051 6.070956 0.000000 5.958186 5.893873 9.155221 6.403735 7.739852 5.426362 8.259354 6.950498 9.700904 3.973657 7.680900 8.752394 6.194355 8.720432 3.459066 10.505137 10.080454 10.509356 6.081531 10.095319 6.332059 3.442984 5.885688 4.652350 8.135620 8.578154 2.167427 6.168109 2.192121 7.407999 1.095291 6.089368 7.397180 8.654803 7.274460 11.582054 10.872586 11.589718 10.899588 5.593913 4.324874 6.810251 4.791300 9.546956 2.507718 5.259879 2.520244 7.583883 0.000000 0.996266 2.416790 5.249326 4.210172 5.613463 4.022487 6.819844 3.281736 8.016279 3.779213 7.173184 5.958335 4.756314 8.489406 4.360608 8.226605 7.321330 9.221086 1.966212 9.408973 6.609280 3.778466 5.226285 5.047683 4.281405 9.106185 4.838717 7.402047 4.322798 8.625952 4.828325 4.439272 3.361652 5.348852 5.357583 9.260619 7.772597 10.106769 10.410677 5.805084 3.891487 6.055678 5.772707 10.135930 5.591991 7.254901 4.785285 9.339991 5.572485 0.000000 C28H19NO2 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 0 382.3050999999997 AuxInfo=1/0/N:31,30,29,28,23,17,27,26,24,16,22,21,13,12,20,18,25,15,14,9,10,11,6,5,8,7,4,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.3,28.3,29.1,31.1/rA:50OO1N1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s6;s7;s5;s6;s11;s10;s9;s12s16;s9;s1s2s8;s14s18;s11;s10;s13;s15s23;s3s8;s14;s15;s21;s22;s26s28;s27s29;s4;s8;s12;s13;s16;s17;s18;s20;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2098374 0.1287430 0.1075715 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= 25200 NPrTT= 131013 LenC2= 21796 LenP2D= 67668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 2.98D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 339 340 340 340 341 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1281.46864165975 -1281.41629008874 0.052351571012 -1281.65860594941 -0.242315860663 -1281.22712329086 0.431482658541 -1281.85695600182 -0.629832710960 -1281.88353415871 -0.026578156881 -1281.88795523192 -0.004421073214 -1281.88835583761 -0.000400605693 -1281.88843418064 -0.000078343025 -1281.88844207472 -0.000007894087 -1281.88853497450 -0.000092899780 -1281.88858197430 -0.000046999799 -1281.88856759648 0.000014377827 -1281.88858309330 -0.000015496826 -1281.88858376345 -0.000000670148 -1281.88858377105 -0.000000007598 -1281.88858377172 -0.000000000676 -1281.88858377174 -0.000000000012 -1281.88858377176 -0.000000000027 -1281.88858377 19 1.275362983762e+03 -8.709639543532e+03 3.288110645686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386710 IEndB= 386710 NGot= 939524096 MDV= 939275479 LenX= 939275479 LenY= 939153934 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= 939523244 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= 760000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 9.67D+02 1.46D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 2.37D+02 1.77D+00. 150 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 1.53D+00 7.48D-02. 150 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 1.16D-03 2.89D-03. 120 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 2.71D-07 3.19D-05. 28 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 3.19D-11 8.92D-07. 3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 8.93D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 751 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.278 41.606 337.329 8.817 -63.086 241.265 717.221 122.272 746.899 27.842 -223.105 527.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15545.400S Tue Mar 6 18:07:07 2018 -18.83093 -18.78621 -14.01782 -10.06114 -9.97590 -9.95261 -9.95006 -9.93297 -9.93275 -9.93155 -9.93053 -9.92816 -9.92494 -9.92335 -9.92061 -9.91710 -9.91701 -9.91664 -9.91657 -9.91573 -9.91447 -9.91390 -9.91340 -9.91259 -9.91150 -9.90995 -9.90964 -9.90950 -9.90893 -9.90801 -9.90534 -1.03823 -0.95883 -0.84120 -0.81425 -0.80549 -0.78414 -0.77009 -0.75346 -0.73736 -0.71829 -0.70923 -0.69472 -0.68201 -0.67339 -0.66129 -0.65470 -0.62768 -0.59525 -0.57654 -0.57283 -0.56929 -0.56457 -0.55278 -0.53917 -0.51945 -0.49102 -0.48811 -0.47821 -0.47098 -0.46730 -0.46495 -0.45261 -0.44785 -0.43808 -0.43137 -0.42169 -0.41830 -0.41024 -0.40289 -0.39625 -0.38780 -0.38591 -0.38383 -0.38203 -0.37786 -0.37142 -0.36486 -0.36054 -0.35939 -0.35515 -0.35116 -0.34768 -0.33687 -0.32749 -0.32505 -0.32093 -0.30846 -0.30445 -0.30369 -0.30121 -0.29945 -0.29578 -0.29345 -0.29044 -0.28742 -0.28005 -0.26347 -0.25720 -0.25261 -0.24037 -0.23341 -0.20986 -0.20502 -0.19604 -0.08694 -0.07933 -0.07433 -0.06967 -0.05309 -0.03277 -0.02725 -0.01944 -0.01288 -0.00423 0.02240 0.02593 0.03545 0.06971 0.07620 0.08041 0.09237 0.09768 0.10350 0.10656 0.10923 0.11158 0.11512 0.12075 0.12189 0.12324 0.12754 0.12949 0.13198 0.13642 0.14010 0.14525 0.14977 0.16000 0.16808 0.16992 0.17755 0.18293 0.18797 0.19175 0.19514 0.20191 0.21318 0.21515 0.21646 0.22260 0.22544 0.22847 0.23150 0.23369 0.23965 0.24285 0.24518 0.25378 0.25698 0.25873 0.26101 0.27129 0.27764 0.28151 0.28387 0.28795 0.29711 0.30196 0.30968 0.31376 0.31692 0.31775 0.32202 0.32412 0.33045 0.33189 0.33640 0.34300 0.34449 0.35017 0.35306 0.35369 0.35536 0.36300 0.36636 0.36871 0.37007 0.37221 0.37494 0.38106 0.38331 0.38586 0.39055 0.39191 0.39624 0.39980 0.40420 0.40613 0.41037 0.41337 0.41642 0.42297 0.42396 0.43042 0.43773 0.43847 0.44170 0.45054 0.45387 0.46284 0.46763 0.47010 0.47395 0.47509 0.48011 0.48566 0.49306 0.49510 0.50951 0.51282 0.51984 0.52888 0.53830 0.55004 0.55653 0.56746 0.57142 0.57307 0.58399 0.58650 0.59055 0.60045 0.60309 0.60471 0.61085 0.61786 0.62151 0.62738 0.63224 0.63906 0.64638 0.64977 0.65504 0.66138 0.68518 0.68536 0.69347 0.70289 0.71686 0.72103 0.73486 0.74322 0.76452 0.76939 0.78109 0.78760 0.79740 0.80634 0.81388 0.81577 0.82335 0.83558 0.84907 0.85638 0.87299 0.90045 0.90624 0.92576 0.93624 0.94180 0.94832 0.95051 0.95324 0.96116 0.97080 0.98005 0.98914 0.99615 0.99946 0.99973 1.01281 1.01900 1.02257 1.03827 1.04261 1.07109 1.08747 1.09583 1.12433 1.13974 1.15680 1.16389 1.18217 1.18660 1.19535 1.22382 1.22820 1.24230 1.25868 1.26368 1.28429 1.29118 1.31374 1.33726 1.35671 1.36847 1.40356 1.41128 1.44356 1.49172 1.49853 1.50156 1.54432 1.56376 1.67604 1.74873 22.26694 22.34745 22.41588 22.46869 22.47123 22.50606 22.53348 22.56795 22.58250 22.59029 22.59383 22.61835 22.62033 22.62565 22.64561 22.67309 22.68405 22.68864 22.70295 22.71145 22.72112 22.75013 22.76049 22.77185 22.77491 22.78963 22.79598 22.80072 31.49203 41.45807 41.53920 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 N C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.403013 -0.198036 0.010206 -0.494572 0.419593 0.403125 0.048360 -0.203959 0.427003 0.132455 0.154233 -0.367347 -0.402008 0.407804 0.410633 -0.467114 -0.312259 -0.470962 0.147819 -0.493554 -0.334389 -0.367003 -0.269975 -0.477826 -0.167908 -0.460764 -0.446434 -0.286318 -0.291163 -0.253383 -0.253145 0.292284 0.290708 0.234251 0.265404 0.245234 0.232819 0.238501 0.239805 0.267804 0.267695 0.229204 0.242634 0.241124 0.241694 0.235842 0.240201 0.230930 0.233047 0.390719 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 C C C C C C -0.012294 -0.198036 0.010206 -0.202288 0.419593 0.403125 0.048360 0.086749 0.427003 0.132455 0.154233 -0.133096 -0.136604 0.407804 0.410633 -0.221880 -0.079439 -0.232461 0.147819 -0.253749 -0.066586 -0.099308 -0.040772 -0.235192 -0.167908 -0.219640 -0.204740 -0.050476 -0.050962 -0.022453 -0.020098 0.00000 1.02020740e+00 6.12936916e-01 1.49867498e+00 3.74277508e+02 4.16060569e+01 3.37329208e+02 8.81696336e+00 -6.30860066e+01 2.41264714e+02 -9.7196 -4.9291 -0.0006 0.0005 0.0006 2.2847 29.3095 33.3678 35.1193 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 29.2445 33.3205 35.1056 37.7698 50.9514 54.5334 81.3765 99.8592 125.1150 135.1706 144.1861 152.8785 177.7264 187.2457 194.2664 208.3701 229.0805 230.4241 272.9907 293.2098 323.3076 373.1663 393.5525 409.6112 420.4939 425.3668 440.9560 450.3382 473.4797 483.3853 498.4855 504.1031 509.3911 511.1693 535.9455 539.0982 562.7231 570.5287 603.2141 606.6150 615.2652 631.0776 645.6446 651.8420 686.9317 708.7884 712.2546 722.7974 750.3590 750.6749 767.6864 781.9844 784.1543 786.4463 801.2935 815.5814 821.8178 834.4731 854.7180 862.1009 878.5478 887.7040 895.7929 918.4081 926.1020 940.1541 960.7565 970.2893 975.2398 985.4809 988.4088 989.5345 990.4743 993.5379 995.8886 998.8603 1018.4303 1036.2860 1050.0762 1061.0115 1089.0893 1104.0958 1129.9724 1150.9421 1164.2448 1176.3410 1177.6030 1179.7049 1185.8525 1211.1707 1230.4119 1233.1040 1234.0496 1236.8541 1240.9764 1243.5615 1258.5618 1271.8012 1295.6534 1310.4249 1318.5690 1340.6504 1372.6876 1380.4691 1394.8731 1403.1681 1409.3118 1414.3600 1420.0791 1438.9199 1442.9660 1453.3926 1455.6044 1501.9622 1517.7103 1530.2955 1576.7894 1586.9055 1600.5308 1603.1186 1618.0686 1630.3520 1631.3182 1665.5481 2202.5274 3044.0717 3059.3079 3121.5507 3123.4192 3123.5274 3126.1938 3126.6366 3134.6745 3136.8971 3137.6874 3147.1964 3147.6287 3156.3422 3159.7155 3161.6457 3165.8270 3171.4960 3207.2849 3511.7301 7.1414 6.9192 6.7534 5.2835 6.3118 6.8513 6.6309 5.4460 5.0875 6.4832 5.2441 6.3260 6.3359 4.3619 5.4712 5.9648 3.9441 5.1168 4.8402 4.6633 4.7565 7.9449 5.4032 4.2651 3.8038 3.7530 6.2047 4.9444 3.3047 4.1749 5.0596 5.7046 5.5189 4.6165 5.7089 4.4153 2.7339 3.4365 3.3497 4.9287 2.0779 4.4001 5.1585 3.2420 4.6331 4.9031 5.2284 3.9081 1.4037 1.4400 2.3711 1.4670 5.3443 2.2047 4.0361 1.7219 2.0429 3.7555 2.5645 3.4939 1.7858 1.5565 3.6717 1.5013 1.7894 3.0345 1.3692 1.4117 1.4140 2.4702 2.1937 1.9395 2.1121 1.4908 4.3544 1.3957 3.6148 2.3300 2.2117 2.2542 2.2589 2.1793 1.7686 1.4594 1.2925 1.1328 1.2183 1.2016 1.2229 1.4343 1.8531 1.7020 1.9734 1.9715 1.5827 1.7480 1.7867 1.6520 1.6633 2.1236 1.3280 1.8441 3.1981 2.0477 7.0714 3.4451 2.5375 2.4992 2.7635 2.4384 2.4316 2.2593 2.3002 3.4133 3.4965 4.4002 7.1216 7.4486 5.1419 5.4356 6.1333 6.9101 6.2225 8.7068 12.5697 1.0826 1.0835 1.0865 1.0864 1.0867 1.0863 1.0858 1.0910 1.0907 1.0897 1.0930 1.0984 1.0951 1.0988 1.0994 1.0965 1.0972 1.0915 1.0641 0.0036 0.0045 0.0049 0.0044 0.0097 0.0120 0.0259 0.0320 0.0469 0.0698 0.0642 0.0871 0.1179 0.0901 0.1217 0.1526 0.1219 0.1601 0.2125 0.2362 0.2929 0.6518 0.4931 0.4216 0.3963 0.4001 0.7108 0.5908 0.4365 0.5748 0.7407 0.8541 0.8437 0.7107 0.9662 0.7560 0.5101 0.6591 0.7181 1.0686 0.4635 1.0325 1.2670 0.8116 1.2881 1.4513 1.5628 1.2030 0.4657 0.4781 0.8233 0.5285 1.9362 0.8034 1.5268 0.6748 0.8129 1.5408 1.1038 1.5300 0.8121 0.7227 1.7360 0.7461 0.9042 1.5803 0.7446 0.7831 0.7924 1.4135 1.2627 1.1189 1.2208 0.8670 2.5445 0.8205 2.2090 1.4742 1.4369 1.4951 1.5786 1.5652 1.3305 1.1390 1.0322 0.9235 0.9954 0.9853 1.0132 1.2397 1.6529 1.5248 1.7706 1.7770 1.4361 1.5927 1.6675 1.5743 1.6451 2.1485 1.3603 1.9528 3.5504 2.2992 8.1064 3.9964 2.9694 2.9456 3.2835 2.9746 2.9830 2.8118 2.8714 4.5367 4.7453 6.0712 10.4321 11.0516 7.7608 8.2305 9.4610 10.8217 9.7565 14.2306 35.9267 5.9106 5.9748 6.2376 6.2445 6.2467 6.2550 6.2539 6.3164 6.3235 6.3207 6.3787 6.4119 6.4281 6.4637 6.4748 6.4751 6.5025 6.6156 7.7314 1.8546 0.6306 1.0171 0.1775 1.6181 0.2453 0.4193 1.5804 0.5406 0.4554 0.5699 1.4725 1.9407 1.2824 0.2868 3.4023 1.4392 1.5765 0.5890 1.6635 2.1558 1.5280 0.8345 3.0410 1.6491 1.7699 8.0060 22.9443 1.7640 3.4842 1.3417 3.8643 4.1053 4.5129 5.6220 2.2591 29.2080 4.2960 13.4126 10.3069 93.7368 25.1384 4.1301 20.1013 16.1310 9.9945 12.3961 18.3539 10.1262 71.1671 4.2801 3.2063 0.1745 52.8344 9.2298 76.2464 6.0735 9.6557 33.1347 9.0267 11.2688 12.1294 3.7874 8.0809 0.9849 2.5174 5.2129 1.6064 2.1385 0.7189 2.4263 3.3480 7.5268 7.1194 36.5344 0.4256 11.0393 5.8360 2.8020 179.6441 4.1237 7.2573 6.1964 0.9438 3.5446 1.2116 1.5924 1.5865 0.4719 5.9361 2.8148 8.8521 6.0003 3.1781 9.8926 1.0094 3.2837 2.2247 0.0250 21.1715 15.5704 57.1787 1.8071 13.7446 1.3296 3.6071 4.5175 3.2632 0.5563 7.0411 6.0692 10.0251 0.6891 2.2101 9.9983 1.0301 1.1835 1.4638 8.3978 2.7780 4.7781 0.2453 1.1128 134.1488 5.1776 1.0797 1.4468 1.4278 2.1738 1.5307 1.6418 2.4624 26.0072 17.2469 8.1267 27.4307 31.0184 36.4851 39.0105 15.8018 21.9569 7.7104 1.1007 33.1650 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 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 0.05 0.08 0.29 0.18 -0.22 -0.02 0.08 0.08 -0.16 -0.02 -0.01 -0.05 -0.02 -0.02 -0.05 -0.04 0.02 -0.04 -0.01 -0.01 -0.01 0.01 -0.02 -0.03 -0.01 -0.01 0.01 -0.02 -0.01 -0.06 -0.01 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