Gaussian 09 GINC-KIMIK2064 CBGUSER 000101750 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.21399999999988 0 1 AuxInfo=1/0/N:19,20,17,18,12,11,10,14,13,9,8,7,4,3,2,16,15,6,5,1/E:(1,2)(3,4)/CRV:5.3,8.3,9.3,12.3,16.3,17.3,18.3,19.3/rA:52CCCCC3C3C3CCCCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s1;s3s5;s5;s6;s8;s9;s6;s10;s11;s13;s14;s15;s15;s16;s16;s1;s2;s2;s3;s3;s4;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14540.inp" -scrdir="/scratch/" chk=000101750.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000101750 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 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 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 6 21 4 22 23 7 24 25 5 26 27 7 8 9 12 28 10 29 30 11 31 32 13 33 34 14 35 36 37 38 15 39 16 40 17 18 19 20 41 42 43 44 45 46 47 48 49 50 51 52 1.533 1.538 1.499 1.0987 1.532 1.0973 1.0982 1.5012 1.0965 1.0975 1.5076 1.0947 1.0966 1.3439 1.5001 1.5116 1.3422 1.0869 1.5258 1.0979 1.0972 1.5345 1.0984 1.0981 1.5031 1.0975 1.091 1.5044 1.0983 1.0948 1.0843 1.0853 1.3463 1.0895 1.3466 1.0894 1.5054 1.5025 1.502 1.5061 1.0966 1.0949 1.0903 1.0948 1.095 1.0946 1.0946 1.095 1.0947 1.0921 1.0958 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 2 3 3 6 1 1 1 4 4 22 1 1 1 7 7 24 2 2 2 5 5 26 4 4 7 1 1 9 3 3 5 5 5 5 10 10 29 6 6 6 11 11 31 8 8 8 13 13 33 9 9 9 14 14 35 6 6 37 10 10 15 11 11 16 13 13 17 14 14 19 15 15 15 41 41 42 15 15 15 44 44 45 16 16 16 47 47 48 16 16 16 50 50 51 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 6 21 6 21 21 4 22 23 22 23 23 7 24 25 24 25 25 5 26 27 26 27 27 7 8 8 9 12 12 5 28 28 10 29 30 29 30 30 11 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 37 38 38 15 39 39 16 40 40 17 18 18 19 20 20 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 110.1571 111.2798 106.7208 110.8954 108.1007 109.5462 111.2632 110.6595 110.7756 109.123 108.319 106.5535 113.3667 112.2356 108.8675 107.0954 108.5176 106.4753 113.6824 108.2938 108.298 109.3547 109.9281 107.0608 121.8765 116.1796 121.9438 117.0745 121.3791 121.5221 123.7443 116.4053 119.8485 111.5484 111.0909 109.0146 109.8314 109.2759 105.9049 114.0701 109.9725 108.2038 108.9085 109.66 105.6913 110.8927 108.1983 110.079 107.3636 114.5109 105.4391 112.4453 109.2601 111.5735 107.6226 110.6563 104.9205 122.3505 121.0378 116.6115 127.7197 114.9334 117.3444 128.2749 114.3994 117.3183 120.4639 125.0747 114.4588 125.5055 120.2768 114.2165 109.6682 109.9585 115.145 107.6113 105.4031 108.727 110.3112 111.5788 110.5297 107.7659 108.7375 107.8115 110.4275 111.529 110.4666 107.8007 108.7187 107.7918 114.5517 109.8048 109.9469 106.3287 107.887 108.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 6 21 21 21 2 2 2 6 6 6 21 21 21 2 2 3 3 21 21 1 1 1 22 22 22 23 23 23 1 1 24 24 25 25 2 2 26 26 27 27 4 4 8 8 4 4 4 7 7 7 1 1 1 12 12 12 1 1 9 9 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 8 8 33 33 34 34 9 9 35 35 36 36 10 10 39 39 11 11 40 40 13 13 13 18 18 18 13 13 13 17 17 17 14 14 14 20 20 20 14 14 14 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 4 22 23 4 22 23 4 22 23 7 24 25 7 24 25 7 24 25 9 12 9 12 9 12 5 26 27 5 26 27 5 26 27 5 28 5 28 5 28 7 8 7 8 7 8 3 28 3 28 10 29 30 10 29 30 11 31 32 11 31 32 37 38 37 38 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 39 15 39 15 39 16 40 16 40 16 40 17 18 17 18 19 20 19 20 41 42 43 41 42 43 44 45 46 44 45 46 47 48 49 47 48 49 50 51 52 50 51 52 58.8458 -179.6595 -61.7085 -177.739 -56.2444 61.7066 -58.2734 63.2213 -178.8277 -43.5761 77.9295 -164.4577 -167.2149 -45.7093 71.9035 72.6824 -165.812 -48.1992 120.2088 -61.5599 -116.7984 61.4329 2.4392 -179.3294 -43.6604 78.0858 -166.1428 -166.0468 -44.3007 71.4707 78.3302 -159.9237 -44.1523 14.0869 -165.4027 -110.2569 70.2535 135.1657 -44.3239 13.5001 -166.6078 -107.6546 72.2374 135.0797 -45.0282 1.6455 -178.8816 -178.2404 1.2326 -61.966 175.1297 58.7971 117.926 -4.9783 -121.3109 61.6473 -175.6711 -60.6825 -116.5813 6.1003 121.0889 1.1362 -179.0255 179.2887 -0.873 -64.5571 177.9431 63.201 59.0636 -58.4362 -173.1782 174.8326 57.3328 -57.4092 175.9836 56.5561 -59.0033 52.723 -66.7045 177.7361 -62.4882 178.0843 62.5249 123.8446 -56.7537 -118.147 61.2548 -1.4598 177.942 91.0618 -87.914 -148.5611 32.4631 -34.4523 146.5719 0.6187 179.9941 -178.7706 0.6048 179.9977 0.4168 -1.0521 179.367 138.7889 -103.0707 20.145 -40.6495 77.4909 -159.2935 121.4253 1.6719 -118.2854 -59.1662 -178.9196 61.1231 -120.3618 -0.5194 119.3378 59.2414 179.0838 -61.059 -9.9334 -129.4736 111.7354 170.4406 50.9005 -67.8905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 312 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 52 52 52 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= 17020 NPrTT= 83952 LenC2= 15007 LenP2D= 46258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.24D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00135 0.00318 0.00387 0.00559 0.00591 0.00643 0.00707 0.00714 0.00733 0.00749 0.00782 0.00930 0.01166 0.01304 0.01328 0.01414 0.01506 0.01583 0.01654 0.01885 0.02803 0.02853 0.02889 0.02980 0.02994 0.03361 0.03995 0.04093 0.04162 0.04233 0.04321 0.04768 0.05079 0.05274 0.05426 0.05471 0.05506 0.05541 0.05748 0.05760 0.06371 0.06862 0.06887 0.07076 0.07077 0.07224 0.07247 0.07311 0.07333 0.07981 0.08158 0.09046 0.09309 0.09354 0.09392 0.09525 0.09568 0.09941 0.11856 0.12819 0.12854 0.12926 0.12985 0.14733 0.15808 0.15914 0.15993 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16025 0.16041 0.16056 0.16081 0.16132 0.16264 0.18235 0.19460 0.21254 0.21748 0.22091 0.22120 0.22382 0.23189 0.23409 0.24600 0.24987 0.25022 0.25128 0.25456 0.26954 0.27841 0.28077 0.28416 0.28682 0.28779 0.30404 0.31004 0.31247 0.31813 0.31910 0.31995 0.32061 0.32206 0.32407 0.32540 0.32698 0.33759 0.33847 0.33852 0.33879 0.33919 0.33934 0.33944 0.33973 0.33996 0.34012 0.34025 0.34047 0.34078 0.34140 0.34185 0.34199 0.34229 0.34245 0.34275 0.34279 0.34285 0.34306 0.34334 0.34590 0.34610 0.34719 0.34779 0.34867 0.35155 0.35319 0.35457 0.35818 0.37046 0.54588 0.56055 0.57085 0.58670 RFO step: Lambda=-2.56005908D-08. 1 2 3 0.00162406 0.00000223 0.00000000 0.00000209 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 2.93818 2.93655 2.89753 2.09943 2.92044 2.09147 2.09355 2.86956 2.09816 2.09553 2.88104 2.09958 2.09808 2.57443 2.87384 2.87854 2.57114 2.07933 2.95589 2.09340 2.09987 2.95650 2.09210 2.09706 2.86351 2.09909 2.08869 2.86253 2.09515 2.08822 2.07323 2.07215 2.57870 2.08307 2.58037 2.08257 2.87161 2.87549 2.87516 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1.86779 1.96533 1.87460 1.91298 1.91291 1.94197 1.85136 1.96217 1.88137 1.90621 1.91517 1.93684 1.85836 2.13399 2.11934 2.02985 2.24304 1.99412 2.04595 2.23202 2.00434 2.04659 2.17867 2.10752 1.99699 2.10820 2.17718 1.99780 1.92950 1.93121 1.97605 1.85751 1.87864 1.88614 1.93786 1.95100 1.94066 1.88515 1.85886 1.88671 1.93834 1.95120 1.93873 1.88595 1.85941 1.88668 1.97673 1.92707 1.93104 1.88341 1.88247 1.85844 1.10378 -3.04865 -1.00744 -2.97546 -0.84470 1.19650 -0.90386 1.22690 -3.01508 -0.82923 1.31239 -2.95968 -3.03172 -0.89010 1.12102 1.17266 -2.96890 -0.95778 2.04525 -1.08969 -2.07547 1.07277 -0.00889 3.13936 -0.79206 1.33299 -2.93125 -2.92308 -0.79803 1.22091 1.30618 -2.85196 -0.83301 0.28050 -2.83870 -1.85065 1.31333 2.41059 -0.70861 0.22253 -2.93303 -1.90666 1.22097 2.36691 -0.78864 0.03955 -3.12489 -3.08741 0.03134 -1.02431 3.12956 1.08463 2.10326 -0.02605 -2.07098 1.18445 -2.96660 -0.91166 -1.96374 0.16840 2.22334 -0.01338 3.12695 3.13522 -0.00763 -1.04293 3.13268 1.12876 1.09370 -1.01387 -3.01780 3.10878 1.00120 -1.00272 -3.09013 1.08005 -0.93229 1.04650 -1.06650 -3.07884 -0.97447 -3.08747 1.18338 2.27613 -0.85169 -1.92159 1.23378 0.12047 -3.00734 1.91686 -1.20029 -2.27281 0.89323 -0.22382 2.94221 0.01341 -3.13213 3.14088 -0.00467 -3.12981 0.01221 -0.01317 3.12885 2.04961 -2.18021 -0.05982 -1.08825 0.96511 3.08550 2.09804 -0.00841 -2.11879 -1.04711 3.12963 1.01924 -2.11101 -0.00307 2.10608 1.03019 3.13814 -1.03590 -0.02548 -2.13978 2.09049 3.11651 1.00221 -1.05070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.010134 0.001624 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.111557e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 6 21 4 22 23 7 24 25 5 26 27 7 8 9 12 28 10 29 30 11 31 32 13 33 34 14 35 36 37 38 15 39 16 40 17 18 19 20 41 42 43 44 45 46 47 48 49 50 51 52 1.5548 1.554 1.5333 1.111 1.5454 1.1068 1.1079 1.5185 1.1103 1.1089 1.5246 1.1111 1.1103 1.3623 1.5208 1.5233 1.3606 1.1003 1.5642 1.1078 1.1112 1.5645 1.1071 1.1097 1.5153 1.1108 1.1053 1.5148 1.1087 1.105 1.0971 1.0965 1.3646 1.1023 1.3655 1.1021 1.5196 1.5216 1.5215 1.5197 1.1086 1.1086 1.1023 1.1094 1.1039 1.1086 1.1086 1.104 1.1086 1.1023 1.1087 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 2 3 3 6 1 1 1 4 4 22 1 1 1 7 7 24 2 2 2 5 5 26 4 4 7 1 1 9 3 3 5 5 5 5 10 10 29 6 6 6 11 11 31 8 8 8 13 13 33 9 9 9 14 14 35 6 6 37 10 10 15 11 11 16 13 13 17 14 14 19 15 15 15 41 41 42 15 15 15 44 44 45 16 16 16 47 47 48 16 16 16 50 50 51 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 6 21 6 21 21 4 22 23 22 23 23 7 24 25 24 25 25 5 26 27 26 27 27 7 8 8 9 12 12 5 28 28 10 29 30 29 30 30 11 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 37 38 38 15 39 39 16 40 40 17 18 18 19 20 20 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 108.6789 112.9186 106.5378 113.0469 107.0443 108.2467 110.5096 110.2398 108.8228 110.2152 110.065 106.9122 111.9279 109.3737 109.7056 110.4245 109.7377 105.4681 113.1052 109.4435 109.9141 109.0205 109.3775 105.7098 121.3265 116.9445 121.724 116.0759 122.3183 121.6047 124.3209 116.7485 118.9185 113.786 109.5466 109.9688 108.7858 107.6431 106.8647 112.7237 110.4449 109.7188 108.9779 107.7649 107.0147 112.6083 107.3977 109.6109 109.5962 111.2698 106.0769 112.4206 107.7978 109.2178 109.7308 110.9708 106.4802 122.2679 121.4299 116.3022 128.521 114.2512 117.2235 127.891 114.8353 117.2601 124.8294 120.7517 114.4185 120.7904 124.7446 114.465 110.5515 110.6518 113.2197 106.4263 107.6395 108.0668 111.0318 111.7839 111.1913 108.0123 106.5047 108.099 111.0591 111.7954 111.0816 108.0578 106.5356 108.0976 113.258 110.4111 110.6396 107.9088 107.862 106.4827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 6 21 21 21 2 2 2 6 6 6 21 21 21 2 2 3 3 21 21 1 1 1 22 22 22 23 23 23 1 1 24 24 25 25 2 2 26 26 27 27 4 4 8 8 4 4 4 7 7 7 1 1 1 12 12 12 1 1 9 9 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 8 8 33 33 34 34 9 9 35 35 36 36 10 10 39 39 11 11 40 40 13 13 13 18 18 18 13 13 13 17 17 17 14 14 14 20 20 20 14 14 14 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 4 22 23 4 22 23 4 22 23 7 24 25 7 24 25 7 24 25 9 12 9 12 9 12 5 26 27 5 26 27 5 26 27 5 28 5 28 5 28 7 8 7 8 7 8 3 28 3 28 10 29 30 10 29 30 11 31 32 11 31 32 37 38 37 38 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 39 15 39 15 39 16 40 16 40 16 40 17 18 17 18 19 20 19 20 41 42 43 41 42 43 44 45 46 44 45 46 47 48 49 47 48 49 50 51 52 50 51 63.238 -174.6795 -57.7269 -170.491 -48.4085 68.5441 -51.7954 70.2872 -172.7602 -47.5073 75.1986 -169.5722 -173.704 -50.9982 64.2311 67.1963 -170.0978 -54.8686 117.2685 -62.3445 -118.8312 61.5558 -0.4286 179.9584 -45.3776 76.3828 -167.9408 -167.4746 -45.7142 69.9622 74.8456 -163.394 -47.7176 16.0656 -162.6491 -106.041 75.2443 138.1122 -40.6025 12.7443 -168.0535 -109.2534 69.9488 135.6058 -45.1921 2.2722 -179.0391 -176.8916 1.7971 -58.7253 179.2739 62.1093 120.4734 -1.5273 -118.6919 67.8214 -170.0112 -52.2779 -112.5626 9.6047 127.3381 -0.7514 179.1564 179.6568 -0.4355 -59.7514 179.5042 64.6876 62.6691 -58.0753 -172.8919 178.1205 57.3761 -57.4405 -177.063 61.8716 -53.4329 59.9471 -61.1183 -176.4228 -55.8452 -176.9106 67.7848 130.3314 -48.8783 -110.1926 70.5977 6.8098 -172.3999 109.8841 -68.7247 -130.165 51.2261 -12.7636 168.6276 0.7833 -179.4599 179.973 -0.2702 -179.3351 0.6787 -0.7553 179.2584 117.5178 -124.8337 -3.3451 -62.2527 55.3959 176.8844 120.2923 -0.4004 -121.3148 -59.927 179.3804 58.466 -120.8864 -0.1089 120.7351 59.1011 179.8787 -59.2773 -1.1636 -122.2989 120.0777 178.8494 57.7141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:19,20,17,18,12,11,10,14,13,9,8,7,4,3,2,16,15,6,5,1/E:(1,2)(3,4)/CRV:5.3,8.3,9.3,12.3,16.3,17.3,18.3,19.3/rA:52CCCCC3C3C3CCCCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s1;s3s5;s5;s6;s8;s9;s6;s10;s11;s13;s14;s15;s15;s16;s16;s1;s2;s2;s3;s3;s4;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3847833 0.1860710 0.1383894 -9.88582 -9.88389 -9.88342 -9.88148 -9.88092 -9.88084 -9.88028 -9.87974 -9.87913 -9.87870 -9.87867 -9.87650 -9.87639 -9.87313 -9.86813 -0.76798 -0.74518 -0.73668 -0.72338 -0.69849 -0.67295 -0.66560 -0.64449 -0.62150 -0.61998 -0.60429 -0.60082 -0.56210 -0.54683 -0.54228 -0.52067 -0.46668 -0.45736 -0.45546 -0.44748 -0.42624 -0.41802 -0.40866 -0.40529 -0.39738 -0.38663 -0.38457 -0.38426 -0.37803 -0.37233 -0.37013 -0.35704 -0.35207 -0.34451 -0.34038 -0.33968 -0.33637 -0.33141 -0.32712 -0.32131 -0.31692 -0.31342 -0.31191 -0.30547 -0.29928 -0.29016 -0.28702 -0.27827 -0.27547 -0.26985 -0.26545 -0.24948 -0.20678 -0.19371 -0.19263 -0.18874 -0.01248 0.00229 0.00596 0.01119 0.06689 0.08574 0.09399 0.09719 0.10476 0.10627 0.11004 0.11335 0.11961 0.12157 0.13002 0.13311 0.13701 0.13923 0.14148 0.14425 0.14836 0.15663 0.15926 0.16353 0.16544 0.16948 0.17190 0.17782 0.17988 0.18093 0.18433 0.18571 0.18949 0.19148 0.19679 0.19777 0.20326 0.20495 0.21075 0.21466 0.21555 0.21870 0.22058 0.22209 0.23126 0.23734 0.23953 0.24475 0.24814 0.25051 0.26403 0.26625 0.26744 0.27205 0.27877 0.28972 0.29475 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 51 H 1S 2S 52 H 1S 2S 1 -0.0377 -1.0585 -0.4951 1.1692 -122.4844 -125.5047 -124.3983 3.5668 -0.2808 1.3687 1.6448 -1.3756 -0.2692 3.5668 -0.2808 1.3687 -3.7972 7.0463 10.8389 -7.1696 11.0817 0.0627 15.3965 2.8326 2.5724 -7.9127 -7032.7237 -3298.5704 -705.6875 43.1870 -5.3076 0.2984 -2.7797 29.7247 -0.5592 -1761.5696 -1300.1181 -693.6841 9.6859 -5.5639 -4.9478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:19,20,17,18,12,11,10,14,13,9,8,7,4,3,2,16,15,6,5,1/E:(1,2)(3,4)/CRV:5.3,8.3,9.3,12.3,16.3,17.3,18.3,19.3/rA:52CCCCC3C3C3CCCCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s1;s3s5;s5;s6;s8;s9;s6;s10;s11;s13;s14;s15;s15;s16;s16;s1;s2;s2;s3;s3;s4;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3396921 0.2020527 0.1402146 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= 260 260 260 260 260 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 17020 NPrTT= 83952 LenC2= 15067 LenP2D= 46212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.34D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 260 260 260 260 260 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -779.591025206791 -779.777265501847 -0.186240295056 -780.128862066711 -0.351596564864 -780.125038329230 0.003823737480 -780.135686059969 -0.010647730738 -780.136271277464 -0.000585217495 -780.136285198210 -0.000013920746 -780.136471240974 -0.000186042764 -780.136475940558 -0.000004699585 -780.136473539228 0.000002401331 -780.136477804661 -0.000004265434 -780.136477846027 -0.000000041366 -780.136477847159 -0.000000001132 -780.136477847281 -0.000000000122 -780.136477847306 -0.000000000025 -780.136477847 15 7.768980052306e+02 -4.918560655703e+03 1.806744919391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230910 IEndB= 230910 NGot= 402653184 MDV= 402508875 LenX= 402508875 LenY= 402438738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48504338e-02 -4.16459577e-01 -1.94785067e-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 51 52 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 1 1 1 1 1 1 1 0.006674737 0.003765232 -0.000336558 0.007994352 0.001185894 -0.002847413 0.005607890 -0.005216134 0.004746588 -0.005194211 0.000905746 -0.000229426 0.005831416 0.002935718 -0.003603428 -0.011738375 -0.007821600 0.002778998 -0.006247562 -0.000204299 0.003314202 0.001292752 0.009738074 0.001950819 0.001353857 0.007692866 -0.005731173 0.009780716 -0.008955829 0.005317677 -0.001897735 -0.004910806 0.007272976 -0.004857364 0.011853777 -0.000564338 0.004341251 -0.001154051 0.004386139 -0.011081638 0.009311744 0.007269795 0.000592706 -0.000933479 -0.014087673 0.014089354 -0.006114489 -0.006750613 -0.004049039 -0.009226161 -0.003489451 0.005376357 0.005415945 0.006385785 -0.002702787 0.008962945 0.005053960 0.000774674 -0.002825361 -0.003974241 -0.000230909 -0.007302475 0.000607413 -0.004440242 -0.000122446 -0.005094688 -0.002217128 0.006011753 0.002598787 -0.006434661 0.007743286 -0.000332680 -0.005387898 -0.001449474 0.006037606 0.001651548 -0.008562628 -0.004601308 0.007214973 0.001173654 -0.004945325 0.004465460 -0.000897852 0.007455361 0.000055430 -0.000745684 0.006271786 0.006331163 0.004780670 -0.005310199 -0.004628140 0.003157428 0.000035582 -0.000353753 -0.007337991 -0.005539369 0.009578596 -0.000608645 -0.000292713 -0.004906240 -0.002035624 -0.006153199 0.000306428 0.005719009 0.003930851 0.006936400 -0.003831910 -0.002035658 0.006019422 0.005543719 0.001018733 -0.006179988 0.004458559 -0.000460491 0.002343156 0.002267179 0.008521118 -0.007402102 0.003953601 0.002882711 -0.004093255 -0.007045820 -0.002577999 -0.008341756 0.002600409 -0.004016863 0.004599699 0.006318451 -0.001920152 -0.008861556 -0.001730414 -0.000925148 0.001341227 0.000370401 0.006457247 -0.001008513 -0.007999991 -0.002705676 -0.000489355 -0.008566925 0.001384497 -0.005224902 0.002916657 0.002794991 -0.002198517 -0.003786045 -0.007287628 0.004561215 0.004748546 0.002133242 -0.001406619 -0.005373537 -0.006796778 0.002459467 -0.008771595 0.002003324 0.014089354 0.005393969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -780.152508500823 -780.152495280589 0.000013220234 -780.152810375387 -0.000315094798 -780.152814969961 -0.000004594574 -780.152814426953 0.000000543008 -780.152815113082 -0.000000686129 -780.152815141309 -0.000000028227 -780.152815141392 -0.000000000084 -780.152815141573 -0.000000000181 -780.152815141593 -0.000000000020 -780.152815142 10 7.756816131908e+02 -4.884447534911e+03 1.790405298407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230910 IEndB= 230910 NGot= 402653184 MDV= 402508875 LenX= 402508875 LenY= 402438738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 -9.903333 -9.901145 -9.899988 -9.895175 -9.892285 -9.891638 -9.890304 -9.890168 -9.890149 -9.887907 -9.886882 -9.885919 -9.885373 -9.885274 -9.884948 -9.883964 -9.883541 -9.882860 -9.880863 -9.875108 -0.759334 -0.737205 -0.730055 -0.717610 -0.692596 -0.666856 -0.659609 -0.641915 -0.619098 -0.618079 -0.599966 -0.597998 -0.558111 -0.543164 -0.538709 -0.518452 -0.465162 -0.456714 -0.454536 -0.445549 -0.421333 -0.411944 -0.406613 -0.401919 -0.391761 -0.383304 -0.379614 -0.377917 -0.373616 -0.370199 -0.367915 -0.354238 -0.350051 -0.340394 -0.336707 -0.334733 -0.333851 -0.330003 -0.325173 -0.321014 -0.317886 -0.316461 -0.314364 -0.304205 -0.302489 -0.292141 -0.285758 -0.279001 -0.277120 -0.270585 -0.264910 -0.251140 -0.206791 -0.194066 -0.193290 -0.191281 -0.016774 -0.002854 -0.000934 0.003174 0.065287 0.077305 0.086839 0.094965 0.099992 0.101673 0.104905 0.109764 0.113885 0.116581 0.129662 0.133463 0.134739 0.139482 0.141741 0.142780 0.143980 0.152446 0.154313 0.156140 0.161441 0.164158 0.165936 0.169675 0.173095 0.178818 0.179811 0.181590 0.184805 0.187388 0.190573 0.193328 0.196756 0.199664 0.204657 0.206611 0.211424 0.212853 0.219957 0.223059 0.225853 0.232768 0.234995 0.235984 0.243331 0.246400 0.255502 0.259051 0.262459 0.269269 0.275851 0.283235 0.284118 0.292549 0.303637 0.308820 0.314313 0.325788 0.327713 0.335597 0.336805 0.340116 0.346712 0.348748 0.358361 0.361893 0.369638 0.373201 0.377270 0.378703 0.384275 0.389489 0.396808 0.402407 0.403967 0.408704 0.417296 0.420167 0.432114 0.434745 0.438798 0.445356 0.463409 0.467357 0.480663 0.485208 0.492700 0.502664 0.508109 0.515331 0.519605 0.525416 0.533396 0.538280 0.549622 0.557408 0.568040 0.572876 0.585473 0.605820 0.608391 0.614223 0.637254 0.646661 0.658858 0.665342 0.671533 0.696904 0.707313 0.731638 0.761280 0.782941 0.817810 0.845672 0.866704 0.887084 0.901673 0.910368 0.914755 0.925977 0.933123 0.958913 0.963918 0.975188 0.981945 0.999614 1.008119 1.020757 1.026700 1.034121 1.041248 1.054202 1.061137 1.074351 1.075890 1.079829 1.093749 1.108433 1.114026 1.123392 1.130835 1.133393 1.154756 1.158492 1.168806 1.183728 1.191048 1.211743 1.233388 1.245988 1.251667 1.268901 1.280103 1.292381 1.312472 1.329895 1.345432 1.373639 1.382521 1.391977 1.412515 1.441390 1.456795 1.545597 22.380265 22.407353 22.443401 22.503179 22.597002 22.606332 22.613322 22.618808 22.630692 22.653657 22.655297 22.669231 22.674937 22.688559 22.709458 22.715979 22.721235 22.748660 22.750598 22.773834 15.958042 15.958134 15.956202 15.957710 15.956528 15.957797 15.957696 15.956662 15.957299 15.956558 15.956880 15.956186 15.956108 15.956317 15.957417 15.956235 15.956507 15.956269 15.955681 15.955250 1.350418 1.406223 1.428760 1.461751 1.387845 1.450982 1.435705 1.512277 1.348912 1.351864 1.477633 1.485513 1.413984 1.415361 1.409723 1.400276 1.209328 1.241435 1.282487 1.101425 0.987245 0.981278 1.048788 1.059852 1.050418 1.072902 0.964151 0.900828 0.995809 1.138768 1.126815 1.083804 1.098988 1.189266 1.134997 1.002663 1.011871 1.161575 1.154234 1.114417 1.139972 1.198819 1.196521 1.264724 1.272442 1.272355 1.177897 1.327598 1.281610 1.239629 1.310776 1.417287 1.202538 1.177246 1.195335 1.180006 1.386227 1.392778 1.401471 1.408388 1.009862 1.057548 1.071520 0.954010 0.987441 0.963624 1.002101 1.014742 1.058625 1.096801 0.968722 1.021609 1.013404 0.974156 1.071837 1.219147 1.065549 1.088734 1.001007 1.091411 1.144664 1.071501 1.142736 1.120815 1.182119 1.237194 1.133579 1.261138 1.165559 1.113295 1.083947 1.207814 1.086114 1.253192 1.279408 1.257206 1.200656 1.203291 1.216546 1.341639 1.090140 1.287871 1.317236 1.255818 1.280495 1.358225 1.290592 1.336047 1.381598 1.437119 1.338334 1.380577 1.478846 1.337846 1.564088 1.437914 1.251180 1.441805 1.633049 1.446605 1.686483 1.616088 1.538428 1.608721 1.534237 1.698275 1.576916 2.079369 2.161246 1.736684 1.800264 1.764382 1.958747 1.789632 1.829881 1.750832 1.588008 1.802058 1.568274 2.177113 1.809658 1.880892 1.911572 2.104728 1.925565 2.066669 1.809290 2.153965 2.610701 2.282878 2.088431 2.333325 1.797027 1.998429 2.087070 2.160447 2.058309 2.243893 2.012144 2.143710 2.704519 2.654120 2.690180 2.087167 2.184034 2.009390 1.955201 1.864594 2.057816 2.165576 2.103424 2.077036 2.321685 2.517157 2.972645 2.842282 2.830464 2.919126 2.995213 3.039456 3.036849 3.038735 3.057764 3.031811 3.038422 2.925438 2.993144 2.982691 2.933101 2.945144 2.751785 2.753187 2.848687 2.612839 2.833928 2.660115 2.673959 2.643178 2.632001 2.644947 2.599885 2.768436 2.776936 2.711495 2.646814 2.660348 2.621607 2.760325 2.746614 2.728504 2.666338 2.708419 2.717593 2.664462 2.697602 2.619295 2.745100 2.856780 2.719475 2.830720 2.769119 2.767793 2.899077 3.001179 57.411398 57.408983 57.408271 57.404850 57.407587 57.405349 57.404248 57.390835 57.392668 57.398727 57.399583 57.399126 57.381374 57.383994 57.394645 57.387041 57.396391 57.392962 57.393910 57.392726 7.756816131908D+02 PT8014.300S 2017-07-27T16:41:49.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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|51 H 1S|2S|52 H 1S|2S 1.17424 0.81402 0.72160 0.62551 0.88106 0.91147 0.86740 0.00117 0.16363 0.00703 1.17426 0.81412 0.72224 0.63924 0.86759 0.90790 0.89772 0.10418 0.20664 0.19348 1.17424 0.81409 0.72577 0.65020 0.88307 0.92458 0.88449 0.10181 0.22176 0.12598 1.17420 0.81406 0.72109 0.66157 0.89159 0.91659 0.89330 0.14566 0.18623 0.15928 1.17439 0.81400 0.75305 0.34324 0.89376 0.77968 0.90799 -0.16664 0.15714 -0.20541 1.17444 0.81389 0.75958 0.35252 0.89416 0.93201 0.74143 -0.27457 -0.19055 0.15505 1.17437 0.81403 0.74315 0.56091 0.89006 0.79018 0.93538 0.13537 0.24950 0.15655 1.17424 0.81413 0.72407 0.67526 0.89208 0.87676 0.92481 0.15470 0.13564 0.24773 1.17426 0.81406 0.72647 0.69112 0.89532 0.90093 0.88711 0.16135 0.20299 0.16886 1.17422 0.81417 0.72619 0.63499 0.91730 0.86464 0.91363 0.18106 0.08209 0.15715 1.17424 0.81416 0.72741 0.62693 0.89713 0.90213 0.89124 0.12019 0.15161 0.16245 1.17434 0.81414 0.74309 0.64119 0.93373 0.93536 0.78572 0.34121 0.14501 0.31184 1.17441 0.81404 0.75064 0.48350 0.84559 0.85115 0.90670 0.15076 0.13055 0.18935 1.17440 0.81402 0.74787 0.49494 0.89412 0.89445 0.81650 0.17355 0.10647 0.22646 1.17443 0.81409 0.75692 0.33939 0.84207 0.85027 0.87329 0.08290 0.05408 -0.17546 1.17444 0.81408 0.75686 0.34865 0.87315 0.89347 0.79653 -0.17253 -0.01122 0.13312 1.17418 0.81427 0.72583 0.71742 0.92492 0.92697 0.89280 0.23700 0.23394 0.16113 1.17419 0.81429 0.72736 0.71042 0.91921 0.90804 0.91565 0.21351 0.19981 0.21584 1.17418 0.81430 0.72708 0.71219 0.89306 0.92366 0.92788 0.16360 0.22816 0.23029 1.17418 0.81426 0.72559 0.71794 0.90721 0.92132 0.91607 0.18547 0.23680 0.21317 0.52245 0.26319 0.51904 0.26346 0.51880 0.25924 0.51653 0.24500 0.51790 0.26398 0.52036 0.24793 0.51796 0.26195 0.52244 0.26034 0.51871 0.26260 0.51801 0.27376 0.51721 0.25707 0.51647 0.26532 0.51690 0.27452 0.52272 0.25504 0.51734 0.26041 0.51977 0.26479 0.51993 0.25972 0.51902 0.25511 0.52175 0.26149 0.52280 0.25194 0.51372 0.27011 0.51311 0.26746 0.51783 0.25176 0.51278 0.26892 0.51470 0.25556 0.51324 0.26500 0.51247 0.26784 0.51454 0.25401 0.51293 0.26669 0.51767 0.24430 0.51316 0.26919 0.51276 0.26288 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 H H H H H H H -0.167145 -0.527365 -0.505964 -0.563551 0.548790 0.642032 -0.449514 -0.619439 -0.622468 -0.465444 -0.467506 -0.825645 -0.296695 -0.342776 0.388006 0.393451 -0.808453 -0.798310 -0.794393 -0.812013 0.214366 0.217499 0.221956 0.238474 0.218125 0.231705 0.220090 0.217216 0.218691 0.208234 0.225719 0.218214 0.208580 0.222240 0.222256 0.215440 0.220355 0.225863 0.216760 0.225260 0.216169 0.219438 0.230412 0.218295 0.229743 0.221762 0.219691 0.231441 0.220381 0.238027 0.217649 0.224351 0.00000 -9.89164 -9.89030 -9.89017 -9.89015 -9.88791 -9.88688 -9.88592 -9.88537 -9.88527 -9.88495 -9.88396 -9.88354 -9.88286 -9.88086 -9.87511 -0.75933 -0.73721 -0.73005 -0.71761 -0.69260 -0.66686 -0.65961 -0.64192 -0.61910 -0.61808 -0.59997 -0.59800 -0.55811 -0.54316 -0.53871 -0.51845 -0.46516 -0.45671 -0.45454 -0.44555 -0.42133 -0.41194 -0.40661 -0.40192 -0.39176 -0.38330 -0.37961 -0.37792 -0.37362 -0.37020 -0.36791 -0.35424 -0.35005 -0.34039 -0.33671 -0.33473 -0.33385 -0.33000 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0.60839 0.61422 0.63725 0.64666 0.65886 0.66534 0.67153 0.69690 0.70731 0.73164 0.76128 0.78294 0.81781 0.84567 0.86670 0.88708 0.90167 0.91037 0.91476 0.92598 0.93312 0.95891 0.96392 0.97519 0.98195 0.99961 1.00812 1.02076 1.02670 1.03412 1.04125 1.05420 1.06114 1.07435 1.07589 1.07983 1.09375 1.10843 1.11403 1.12339 1.13084 1.13339 1.15476 1.15849 1.16881 1.18373 1.19105 1.21174 1.23339 1.24599 1.25167 1.26890 1.28010 1.29238 1.31247 1.32989 1.34543 1.37364 1.38252 1.39198 1.41252 1.44139 1.45679 1.54560 22.38027 22.40735 22.44340 22.50318 22.59700 22.60633 22.61332 22.61881 22.63069 22.65366 22.65530 22.66923 22.67494 22.68856 22.70946 22.71598 22.72123 22.74866 22.75060 22.77383 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 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 -9.90333 -9.90114 -9.89999 -9.89517 -9.89229 -9.89164 -9.89030 -9.89017 -9.89015 -9.88791 -9.88688 -9.88592 -9.88537 -9.88527 -9.88495 -9.88396 -9.88354 -9.88286 -9.88086 -9.87511 -0.75933 -0.73721 -0.73005 -0.71761 -0.69260 -0.66686 -0.65961 -0.64192 -0.61910 -0.61808 -0.59997 -0.59800 -0.55811 -0.54316 -0.53871 -0.51845 -0.46516 -0.45671 -0.45454 -0.44555 -0.42133 -0.41194 -0.40661 -0.40192 -0.39176 -0.38330 -0.37961 -0.37792 -0.37362 -0.37020 -0.36791 -0.35424 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0.53828 0.54962 0.55741 0.56804 0.57288 0.58547 0.60582 0.60839 0.61422 0.63725 0.64666 0.65886 0.66534 0.67153 0.69690 0.70731 0.73164 0.76128 0.78294 0.81781 0.84567 0.86670 0.88708 0.90167 0.91037 0.91476 0.92598 0.93312 0.95891 0.96392 0.97519 0.98195 0.99961 1.00812 1.02076 1.02670 1.03412 1.04125 1.05420 1.06114 1.07435 1.07589 1.07983 1.09375 1.10843 1.11403 1.12339 1.13084 1.13339 1.15476 1.15849 1.16881 1.18373 1.19105 1.21174 1.23339 1.24599 1.25167 1.26890 1.28010 1.29238 1.31247 1.32989 1.34543 1.37364 1.38252 1.39198 1.41252 1.44139 1.45679 1.54560 22.38027 22.40735 22.44340 22.50318 22.59700 22.60633 22.61332 22.61881 22.63069 22.65366 22.65530 22.66923 22.67494 22.68856 22.70946 22.71598 22.72123 22.74866 22.75060 22.77383 -0.00004 -0.00006 0.00599 0.60045 0.00107 0.00006 0.00039 0.00093 0.00019 0.00026 -0.00299 0.00012 0.00015 0.00003 -0.00234 0.00000 0.00001 0.00001 0.00002 0.00027 -0.06003 -0.01785 0.02172 -0.02321 0.03006 0.02566 -0.00111 0.03986 -0.00067 -0.00050 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0.89398 0.90833 0.78150 0.17899 0.04149 0.26064 1.17448 0.81413 0.75619 0.36872 0.83002 0.83780 0.87474 0.08470 0.06531 -0.18402 1.17449 0.81409 0.75620 0.37861 0.86406 0.91285 0.76212 -0.17944 -0.06651 0.20151 1.17422 0.81430 0.72356 0.72799 0.92077 0.92224 0.88004 0.22876 0.24340 0.16061 1.17423 0.81428 0.72433 0.73604 0.90411 0.90301 0.91100 0.20638 0.20168 0.22180 1.17423 0.81432 0.72564 0.72469 0.88894 0.91591 0.91386 0.17483 0.23453 0.22011 1.17421 0.81428 0.72305 0.73281 0.89431 0.91316 0.91589 0.17880 0.23624 0.21757 0.51690 0.27885 0.51435 0.27363 0.51397 0.27561 0.51082 0.26872 0.51306 0.27210 0.51207 0.26412 0.51219 0.27360 0.51655 0.27542 0.51447 0.27535 0.51182 0.28460 0.51399 0.27212 0.51136 0.27150 0.51074 0.28216 0.51688 0.27456 0.51159 0.27273 0.51677 0.27751 0.51388 0.27231 0.51386 0.26689 0.51589 0.27961 0.51660 0.26729 0.50737 0.27026 0.50796 0.27663 0.51291 0.26324 0.50909 0.26534 0.51151 0.26025 0.50794 0.27772 0.50770 0.27685 0.51162 0.25995 0.50797 0.27759 0.51263 0.25823 0.50764 0.27583 0.50745 0.27145 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 H H H H H H H -0.186933 -0.486947 -0.480101 -0.551258 0.530522 0.622679 -0.427587 -0.599484 -0.614855 -0.459740 -0.450902 -0.797181 -0.268733 -0.307709 0.377929 0.382016 -0.795882 -0.796855 -0.787059 -0.800337 0.204247 0.212019 0.210419 0.220460 0.214841 0.223804 0.214213 0.208024 0.210176 0.203579 0.213883 0.217141 0.207099 0.208565 0.215683 0.205713 0.213811 0.219247 0.204502 0.216103 0.222371 0.215411 0.223844 0.225572 0.228241 0.214339 0.215444 0.228433 0.214440 0.229146 0.216538 0.221106 0.00000 5.56285610e-02 -4.55595675e-01 -1.96412057e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1414 -1.1580 -0.4992 1.2689 -122.9514 -125.0896 -125.3688 2.6469 -0.1835 1.0592 1.5185 -0.6196 -0.8989 2.6469 -0.1835 1.0592 4.9790 -0.3897 14.4265 -9.5625 12.8174 -4.8908 19.3052 -1.6889 1.7235 -2.4082 -6438.2631 -3782.1715 -732.9549 18.4638 122.2008 31.2367 -19.5425 120.4152 -36.9043 -1741.3863 -1235.9835 -773.7331 -22.2344 15.3119 3.7601 0 -780.1528151 5.625E-9 7.523E-6 1.1289829,-0.4606934,-0.6682895,1.9678998,-0.1364102,0.7874846 C01 [X(C20H32)] 0.0556286 -0.4555957 -0.1964121 @ 0.000021843 -0.000004078 0.000031135 0.000001464 -0.000004442 -0.000015137 -0.000001164 -0.000003023 -0.000013395 -0.000011518 0.000005273 0.000001325 -0.000000162 0.000002707 0.000013230 -0.000001144 0.000010271 -0.000020765 -0.000001294 -0.000000745 -0.000013366 -0.000002161 -0.000009231 -0.000009339 0.000004759 0.000010987 -0.000019009 0.000003052 0.000009178 0.000020630 -0.000000641 0.000013729 0.000019217 0.000003349 -0.000002944 -0.000012737 -0.000000515 -0.000010113 -0.000007793 -0.000024082 -0.000003997 -0.000002289 0.000002983 -0.000006223 -0.000000730 -0.000003729 -0.000011022 0.000000343 0.000000690 -0.000006926 0.000000962 0.000000274 0.000005143 0.000020543 -0.000003350 0.000017126 -0.000007040 0.000018935 -0.000009893 -0.000000872 -0.000000525 -0.000003756 0.000009147 -0.000000354 -0.000001589 -0.000002095 0.000000875 -0.000002907 -0.000000226 -0.000002146 0.000006279 0.000000523 -0.000003703 0.000002214 -0.000005252 0.000002939 -0.000001741 -0.000001423 0.000001668 -0.000002548 -0.000003749 -0.000001733 0.000001838 0.000003092 -0.000003704 -0.000003501 0.000004293 0.000002842 0.000002677 0.000001216 0.000003008 -0.000003247 -0.000003294 0.000001219 -0.000006432 -0.000005201 0.000004479 0.000000979 0.000001611 -0.000005198 -0.000002646 -0.000000341 0.000000617 -0.000000536 -0.000010841 0.000007285 -0.000000460 -0.000003292 -0.000002571 0.000000768 0.000004295 -0.000002033 -0.000000030 -0.000001805 -0.000001953 0.000004673 0.000004334 0.000002867 0.000000007 0.000001504 0.000003338 0.000001231 0.000007076 0.000001648 -0.000004063 0.000002452 0.000001763 0.000010474 0.000008213 -0.000004781 -0.000000085 0.000001506 -0.000001296 0.000001247 0.000002803 -0.000003900 -0.000000405 0.000003667 0.000004406 -0.000001289 -0.000004475 0.000000199 -0.000002397 0.000001113 0.000000456 -0.000001137 -0.000008022 -0.000008754 0.000007664 -0.000009224 -0.000003762 -0.000006293 0.000012654 -0.000000785 0.000003233 0.000004827 240.21399999999988 AuxInfo=1/0/N:19,20,17,18,12,11,10,14,13,9,8,7,4,3,2,16,15,6,5,1/E:(1,2)(3,4)/CRV:5.3,8.3,9.3,12.3,16.3,17.3,18.3,19.3/rA:52CCCCC3C3C3CCCCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s1;s3s5;s5;s6;s8;s9;s6;s10;s11;s13;s14;s15;s15;s16;s16;s1;s2;s2;s3;s3;s4;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000101750 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H32)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:19,20,17,18,12,11,10,14,13,9,8,7,4,3,2,16,15,6,5,1/E:(1,2)(3,4)/CRV:5.3,8.3,9.3,12.3,16.3,17.3,18.3,19.3/rA:52CCCCC3C3C3CCCCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s1;s3s5;s5;s6;s8;s9;s6;s10;s11;s13;s14;s15;s15;s16;s16;s1;s2;s2;s3;s3;s4;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8452.inp" -scrdir="/scratch/" chk=000101750-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 000101750 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 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 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000259 0.000051 0.094998 0.024008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.173822e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1538.2078136042 264 608 264 76 76 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 52 52 52 1.00e+00 60 F C20H32 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:19,20,17,18,12,11,10,14,13,9,8,7,4,3,2,16,15,6,5,1/E:(1,2)(3,4)/CRV:5.3,8.3,9.3,12.3,16.3,17.3,18.3,19.3/rA:52CCCCC3C3C3CCCCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s1;s3s5;s5;s6;s8;s9;s6;s10;s11;s13;s14;s15;s15;s16;s16;s1;s2;s2;s3;s3;s4;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3396921 0.2020527 0.1402146 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= 17020 NPrTT= 83952 LenC2= 15067 LenP2D= 46212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.34D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 260 260 260 260 260 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -779.649135535525 -779.820066617351 -0.170931081826 -780.145490489288 -0.325423871937 -780.140461624184 0.005028865104 -780.151843687656 -0.011382063472 -780.152413463267 -0.000569775611 -780.152428137720 -0.000014674453 -780.152822960759 -0.000394823038 -780.152826507265 -0.000003546506 -780.152824964731 0.000001542534 -780.152828542338 -0.000003577607 -780.152828571933 -0.000000029595 -780.152828574436 -0.000000002503 -780.152828574696 -0.000000000260 -780.152828574738 -0.000000000042 -780.152828575 15 7.756816215418e+02 -4.884447703233e+03 1.790405439512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231358 IEndB= 231358 NGot= 402653184 MDV= 402508427 LenX= 402508427 LenY= 402438290 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652396 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 3.36D+02 7.65D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 8.67D+01 3.31D+00. 156 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.90D-01 3.07D-02. 156 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 3.47D-05 4.25D-04. 60 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 2.07D-09 3.38D-06. 3 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 6.09D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 687 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.421 -8.154 243.680 -1.537 8.676 171.824 343.277 -10.621 413.123 2.915 33.116 312.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7856.500S 2017-07-27T17:15:08.000+02:00 -9.90333 -9.90112 -9.89999 -9.89518 -9.89229 -9.89163 -9.89031 -9.89017 -9.89015 -9.88791 -9.88688 -9.88592 -9.88537 -9.88527 -9.88495 -9.88395 -9.88354 -9.88285 -9.88087 -9.87511 -0.75934 -0.73721 -0.73005 -0.71761 -0.69260 -0.66685 -0.65961 -0.64192 -0.61910 -0.61808 -0.59997 -0.59799 -0.55811 -0.54317 -0.53871 -0.51845 -0.46516 -0.45671 -0.45454 -0.44555 -0.42133 -0.41194 -0.40661 -0.40192 -0.39176 -0.38331 -0.37961 -0.37792 -0.37362 -0.37020 -0.36791 -0.35424 -0.35005 -0.34039 -0.33670 -0.33473 -0.33385 -0.33001 -0.32517 -0.32101 -0.31789 -0.31646 -0.31436 -0.30420 -0.30248 -0.29214 -0.28576 -0.27900 -0.27712 -0.27059 -0.26491 -0.25114 -0.20679 -0.19405 -0.19329 -0.19128 -0.01678 -0.00285 -0.00092 0.00317 0.06529 0.07731 0.08684 0.09496 0.10000 0.10167 0.10490 0.10977 0.11389 0.11658 0.12967 0.13346 0.13475 0.13949 0.14174 0.14278 0.14398 0.15245 0.15431 0.15614 0.16144 0.16416 0.16594 0.16968 0.17310 0.17882 0.17981 0.18159 0.18481 0.18739 0.19058 0.19333 0.19676 0.19966 0.20466 0.20661 0.21142 0.21286 0.21996 0.22306 0.22586 0.23277 0.23500 0.23598 0.24333 0.24640 0.25550 0.25905 0.26247 0.26927 0.27585 0.28324 0.28412 0.29254 0.30364 0.30882 0.31431 0.32579 0.32771 0.33560 0.33680 0.34012 0.34672 0.34875 0.35838 0.36189 0.36964 0.37320 0.37728 0.37871 0.38428 0.38950 0.39681 0.40241 0.40397 0.40871 0.41732 0.42017 0.43212 0.43474 0.43882 0.44536 0.46343 0.46736 0.48066 0.48521 0.49271 0.50266 0.50812 0.51534 0.51961 0.52543 0.53339 0.53828 0.54963 0.55741 0.56804 0.57288 0.58546 0.60583 0.60840 0.61422 0.63726 0.64668 0.65887 0.66532 0.67152 0.69690 0.70732 0.73163 0.76128 0.78295 0.81782 0.84567 0.86670 0.88707 0.90167 0.91036 0.91476 0.92598 0.93312 0.95891 0.96392 0.97518 0.98194 0.99962 1.00812 1.02075 1.02670 1.03411 1.04125 1.05421 1.06114 1.07435 1.07589 1.07983 1.09376 1.10844 1.11403 1.12340 1.13084 1.13339 1.15475 1.15849 1.16880 1.18373 1.19105 1.21174 1.23338 1.24599 1.25167 1.26891 1.28010 1.29239 1.31249 1.32990 1.34544 1.37364 1.38253 1.39198 1.41252 1.44139 1.45679 1.54559 22.38027 22.40736 22.44340 22.50318 22.59700 22.60633 22.61332 22.61881 22.63069 22.65366 22.65530 22.66923 22.67494 22.68856 22.70945 22.71598 22.72123 22.74867 22.75060 22.77384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 H H H H H H H -0.187073 -0.486910 -0.480066 -0.551229 0.530154 0.622756 -0.427624 -0.599227 -0.614812 -0.459694 -0.451030 -0.797237 -0.268772 -0.307716 0.378019 0.382051 -0.795891 -0.796837 -0.787086 -0.800364 0.204315 0.212021 0.210422 0.220441 0.214825 0.223879 0.214251 0.208036 0.210160 0.203571 0.213884 0.217138 0.207055 0.208570 0.215703 0.205751 0.213819 0.219258 0.204521 0.216125 0.222364 0.215401 0.223838 0.225555 0.228230 0.214321 0.215449 0.228441 0.214445 0.229150 0.216543 0.221108 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 C C C C C C C C C C C C C C C C C C C C 0.017241 -0.064466 -0.044801 -0.113100 0.530154 0.622756 -0.219589 -0.185496 -0.183789 -0.044069 -0.029575 -0.364160 -0.064252 -0.091590 0.378019 0.382051 -0.134288 -0.128732 -0.128751 -0.133563 0.00000 6.09458292e-02 4.60697806e-01 1.81912272e-01 2.30421309e+02 -8.15363453e+00 2.43679867e+02 -1.53658021e+00 8.67553044e+00 1.71824069e+02 -0.0002 -0.0002 -0.0001 6.2048 7.5658 11.5964 15.9085 21.9955 26.4987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5112 21.4595 25.9071 30.2102 31.8085 44.8952 67.6211 87.1621 96.1125 117.5819 125.7241 130.0684 151.3973 163.4542 181.4882 192.1113 207.3133 215.3946 268.3463 281.6157 290.6103 299.3509 319.8700 335.6502 340.6414 374.8350 392.9241 410.5777 431.7448 448.8647 456.9033 476.9849 497.1091 519.5887 531.7412 550.2979 625.3116 638.7959 706.3344 741.5629 751.2865 776.6894 794.0420 802.3899 815.6813 830.3311 839.5547 891.3007 907.3587 915.9859 925.6603 926.3535 938.1210 947.0119 947.6872 964.2701 984.7931 989.1210 993.8297 995.4583 1008.2801 1009.9563 1033.4429 1037.4381 1058.0368 1071.2176 1081.1106 1082.2962 1097.8129 1111.4281 1122.0251 1131.7762 1146.0561 1150.9697 1173.7149 1193.8373 1209.6974 1225.3606 1231.7290 1235.0900 1252.0806 1258.0970 1277.2049 1294.5305 1297.7344 1311.3023 1317.3122 1320.0040 1329.2572 1334.4776 1356.6139 1362.0041 1366.1756 1371.4964 1387.1413 1388.1681 1397.6381 1398.2656 1431.0299 1453.4456 1454.6457 1456.0595 1457.1655 1458.5689 1460.1043 1461.9145 1466.1580 1468.2560 1469.2073 1471.6676 1473.2151 1474.7744 1476.5273 1483.6236 1658.3018 1687.4988 1692.6230 1695.7830 2945.2212 2948.0772 2952.1936 2953.5591 2955.8333 2960.4190 2960.5448 2961.1874 2963.8583 2965.3232 2979.1777 2979.4238 2994.5946 3005.2456 3015.7133 3021.8041 3025.2130 3026.2945 3027.1650 3029.2609 3041.5608 3044.4605 3048.8803 3068.2903 3071.5234 3078.5897 3079.2594 3083.4660 3087.3506 3089.2687 3089.8596 3180.9519 3.6026 3.7810 2.8540 3.0732 3.2464 2.9285 3.3430 2.7872 2.5906 1.1009 1.2821 2.1182 2.4445 2.5959 2.1896 1.1580 1.3269 2.3463 2.6798 2.8150 2.2080 2.5254 2.5268 2.4611 2.2102 2.1845 2.3356 2.4627 2.5338 2.3097 2.3192 2.3724 2.8636 2.7005 2.8617 2.7647 3.1841 3.5837 1.0856 2.7982 1.7419 2.2396 1.6423 1.3358 1.6475 1.4569 1.4437 2.0703 2.6570 1.5331 1.6061 1.6399 2.0581 1.4269 1.4022 2.3058 1.9054 1.9951 1.2682 1.3550 3.3877 2.2700 1.8054 1.8374 2.3071 1.9001 1.6611 1.6646 1.5476 1.5513 2.7638 1.1740 1.7289 2.0232 1.4976 1.2397 1.4083 1.8278 1.7953 1.6172 1.5216 1.4195 1.1732 1.3888 1.3229 1.5138 1.3731 1.3487 1.3368 1.4222 1.4544 1.4435 1.8058 1.7456 1.3095 1.3140 1.2256 1.2316 1.1585 1.0919 1.0550 1.0683 1.0623 1.0727 1.0823 1.0828 1.0887 1.0829 1.0605 1.0623 1.0748 1.0534 1.0814 1.0898 4.8751 6.9637 6.4416 6.5553 1.0604 1.0618 1.0380 1.0688 1.0374 1.0396 1.0659 1.0452 1.0616 1.0656 1.0742 1.0629 1.0851 1.0978 1.0970 1.0966 1.0962 1.0970 1.0964 1.0963 1.0935 1.1027 1.0988 1.0911 1.0938 1.0963 1.0957 1.0623 1.0906 1.0955 1.0957 1.1134 0.0005 0.0010 0.0011 0.0017 0.0019 0.0035 0.0090 0.0125 0.0141 0.0090 0.0119 0.0211 0.0330 0.0409 0.0425 0.0252 0.0336 0.0641 0.1137 0.1315 0.1099 0.1333 0.1523 0.1634 0.1511 0.1808 0.2125 0.2446 0.2783 0.2742 0.2853 0.3180 0.4169 0.4295 0.4767 0.4933 0.7336 0.8616 0.3191 0.9066 0.5793 0.7960 0.6101 0.5067 0.6458 0.5918 0.5995 0.9690 1.2888 0.7579 0.8108 0.8291 1.0672 0.7540 0.7420 1.2632 1.0887 1.1500 0.7380 0.7911 2.0292 1.3642 1.1361 1.1651 1.5217 1.2846 1.1439 1.1488 1.0989 1.1290 2.0500 0.8860 1.3379 1.5791 1.2156 1.0410 1.2142 1.6170 1.6048 1.4535 1.4055 1.3237 1.1276 1.3713 1.3126 1.5337 1.4039 1.3845 1.3917 1.4922 1.5770 1.5776 1.9858 1.9345 1.4846 1.4919 1.4105 1.4187 1.3978 1.3590 1.3152 1.3344 1.3289 1.3445 1.3594 1.3635 1.3788 1.3755 1.3488 1.3556 1.3743 1.3499 1.3890 1.4134 7.8988 11.6837 10.8734 11.1066 5.4196 5.4369 5.3302 5.4932 5.3399 5.3681 5.5044 5.3998 5.4943 5.5206 5.6176 5.5592 5.7330 5.8418 5.8780 5.8996 5.9111 5.9195 5.9196 5.9275 5.9600 6.0218 6.0178 6.0521 6.0797 6.1217 6.1211 5.9506 6.1249 6.1600 6.1632 6.6379 0.0244 0.0188 0.0503 0.0779 0.0237 0.0185 0.2392 0.1361 0.4985 0.6423 0.1454 0.0032 0.7673 0.7784 0.2701 0.7631 0.5080 0.7333 0.7210 1.2436 0.2221 0.2344 2.0331 1.6809 0.3834 0.2957 1.6915 2.5564 5.2931 6.9060 2.6649 0.6175 2.9900 1.1260 3.8369 6.9652 2.4732 7.2651 0.5781 0.8016 4.2424 6.3682 4.6390 3.9985 7.8159 22.3976 19.7612 3.2921 0.7583 8.0489 30.0040 35.0440 1.7084 0.2852 1.2208 3.5752 2.7286 2.7600 5.4015 1.5602 0.6135 1.9561 4.1983 8.2621 4.0507 0.7461 3.6218 3.0372 5.7594 13.4240 7.5278 4.7670 2.3200 3.8969 2.2152 0.6557 1.8719 2.6798 2.8625 6.1845 1.5804 7.6462 3.0372 2.4380 1.2300 6.9257 1.8324 2.5672 1.1164 0.2897 3.1225 0.6803 9.5211 1.0063 30.8039 25.5040 10.0595 5.5775 6.7287 4.7256 2.0642 5.8633 12.7425 7.4633 2.9141 4.7315 5.4417 17.7063 12.4048 9.4907 9.7704 33.1271 5.8629 15.1537 33.5773 1.6149 2.6154 2.9345 42.3751 21.1372 33.1316 21.9278 41.5307 50.0120 54.9080 27.7562 23.3782 83.2983 19.8015 39.4686 45.7705 44.6416 12.3314 18.7680 5.4247 0.9622 56.1073 52.5877 23.7132 45.9186 36.1500 15.2782 17.8985 43.2562 67.6563 9.9822 43.6214 44.9647 41.7367 31.1306 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 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