Gaussian 09 GINC-KIMIK2030 CBGUSER 000189906 EM64L-G09RevD.01 24-Oct-2017 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 338.20639999999975 0 1 AuxInfo=1/0/N:26,11,12,13,22,25,24,9,14,23,10,19,21,18,20,17,16,15,8,7,2,6,5,4,1,3/E:(2,3,4)/CRV:5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:49OOOOOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s9;s8;s8;s8;s1s10;s1;s3s15;s4s15;s16;s17;s5s18s19;s6s18;s19;s3;s21s23;s4s22;s23;s9;s9;s7;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;s22;s24;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24363.inp" -scrdir="/scratch/" chk=000189906.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 000189906 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 21 22 22 23 23 24 25 26 26 26 14 15 10 42 16 23 17 25 20 49 21 8 9 29 11 12 13 10 27 28 14 30 31 32 33 34 35 36 37 38 39 40 41 16 17 18 19 20 21 20 22 24 25 43 24 26 44 45 46 47 48 1.4704 1.3752 1.4331 0.982 1.388 1.3947 1.3812 1.4294 1.3318 1.0702 1.2344 1.5022 1.489 1.0301 1.5436 1.5386 1.5449 1.5449 1.1119 1.1124 1.5359 1.1166 1.0932 1.094 1.0975 1.0933 1.0956 1.0973 1.094 1.0943 1.0938 1.1016 1.1024 1.4029 1.413 1.415 1.4222 1.4214 1.4647 1.4114 1.4482 1.4558 1.3599 1.0764 1.3479 1.4783 1.0911 1.0665 1.1063 1.1034 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 10 16 17 20 8 8 9 7 7 7 11 11 12 7 7 7 10 10 27 2 2 2 9 9 14 8 8 8 31 31 32 8 8 8 34 34 35 8 8 8 37 37 38 1 1 1 10 10 40 1 1 16 3 3 15 4 4 15 16 16 20 17 17 20 5 5 18 6 6 18 19 19 25 3 3 24 21 21 23 4 4 22 23 23 23 46 46 47 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 15 42 23 25 49 9 29 29 11 12 13 12 13 13 10 27 28 27 28 28 9 14 30 14 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 10 40 41 40 41 41 16 17 17 15 18 18 15 19 19 20 21 21 20 22 22 18 19 19 18 24 24 25 43 43 24 26 26 23 44 44 22 45 45 46 47 48 47 48 48 113.4331 110.3787 118.7084 105.3727 111.7847 115.4872 110.1985 108.7927 106.3014 109.0328 112.3138 109.7874 109.3378 109.9888 107.4158 113.0219 111.3268 109.861 108.2628 106.8722 109.0337 109.8575 102.802 113.0934 111.2701 110.2813 112.1986 111.0552 110.8174 107.5765 107.4891 107.4937 111.4123 111.9229 110.6893 107.7225 107.9511 106.9363 111.8305 111.157 111.7825 107.0321 107.4112 107.3698 104.5967 110.2938 106.7986 111.8596 112.1655 110.8221 121.8391 122.5432 115.3853 115.5063 121.2318 123.2618 126.0916 110.2711 123.6371 119.8637 120.0846 120.0516 119.1522 106.1702 134.6776 122.4681 118.8443 118.6872 120.5752 124.0093 115.4154 106.6845 124.3007 129.0148 123.1663 107.7053 129.1283 121.3869 116.5135 122.0996 111.5014 111.3949 137.1037 112.1889 111.5145 111.6181 106.9087 107.035 107.2778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 42 42 42 23 23 16 16 25 25 17 17 49 49 9 9 9 29 29 29 8 8 8 29 29 29 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 7 7 7 27 27 27 28 28 28 2 2 2 9 9 9 30 30 30 1 1 17 17 1 1 16 16 3 3 15 15 4 4 15 15 16 16 21 21 16 16 20 20 17 17 22 22 17 17 20 20 6 6 18 18 19 19 43 43 3 3 26 26 3 3 3 24 24 24 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 14 14 14 15 15 10 10 10 16 16 23 23 17 17 25 25 20 20 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 26 26 10 40 41 16 17 9 14 30 15 18 24 26 15 19 22 45 18 19 11 12 13 11 12 13 10 27 28 10 27 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 2 14 30 2 14 30 2 14 30 1 40 41 1 40 41 1 40 41 3 18 3 18 4 19 4 19 20 21 20 21 20 22 20 22 5 19 5 19 6 24 6 24 5 18 5 18 25 43 25 43 23 44 23 44 4 45 4 45 21 44 21 44 46 47 48 46 47 48 -159.7919 -39.3598 81.1391 -97.9125 87.8845 -67.4143 57.0394 174.4267 -178.875 1.0047 -0.6685 179.4533 -179.9176 -0.0866 -0.0108 -179.9658 -0.2342 179.9827 176.831 -64.8752 57.296 53.0763 171.3701 -66.4587 148.7458 -89.9107 30.3834 -86.765 34.5785 154.8726 -66.0781 173.4857 54.0811 176.1274 55.6911 -63.7135 55.3793 -65.057 175.5384 -174.1442 65.1729 -54.0136 -58.0618 -178.7447 62.0688 62.2922 -58.3907 -177.5772 -65.565 174.8724 54.9131 176.6873 57.1248 -62.8345 56.062 -63.5006 176.5401 -169.9458 67.5248 -57.2506 66.7485 -55.7808 179.4438 -49.6215 -172.1508 63.0738 -72.067 168.5502 43.31 50.0023 -69.3805 165.3793 175.3126 55.9298 -69.3104 6.6171 -173.2599 -178.7908 1.3322 -6.5867 173.6038 178.8634 -0.9462 179.3164 -0.7614 -0.8135 179.1088 -179.7992 0.1464 0.0368 179.9824 -179.9631 -0.1797 0.1146 179.898 -179.9327 0.1592 -0.0106 -179.9187 -179.6658 0.5429 0.4077 -179.3836 -0.1477 179.8899 179.7855 -0.1769 -179.7265 0.3137 0.178 -179.7818 0.1001 -179.9614 -179.9398 -0.0013 0.0735 -179.9689 179.924 -0.1185 -0.0028 -119.8979 120.127 -179.8714 60.2335 -59.7416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 294 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17092 LenP2D= 52190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.00D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00202 0.00215 0.00237 0.00254 0.00365 0.00459 0.00728 0.00770 0.00965 0.01192 0.01488 0.01674 0.01720 0.01806 0.01855 0.01869 0.01899 0.01933 0.01971 0.01977 0.02041 0.02058 0.02173 0.02182 0.02351 0.02479 0.03082 0.03881 0.04061 0.04341 0.04811 0.04960 0.05230 0.05416 0.05429 0.05466 0.05480 0.05515 0.05574 0.05588 0.05747 0.05931 0.06479 0.07219 0.07472 0.07522 0.08617 0.10330 0.10958 0.12219 0.12486 0.12861 0.14531 0.15119 0.15308 0.15573 0.15859 0.15939 0.15966 0.15992 0.15999 0.16006 0.16014 0.16047 0.16051 0.16067 0.16107 0.16275 0.16485 0.16557 0.17030 0.17579 0.21249 0.21828 0.22299 0.22770 0.23446 0.23634 0.23961 0.24472 0.24805 0.24913 0.24993 0.25329 0.25490 0.26700 0.26886 0.27508 0.28339 0.28377 0.28768 0.29882 0.31169 0.31963 0.32458 0.32484 0.32737 0.33066 0.33243 0.33308 0.33393 0.33532 0.33599 0.33967 0.33980 0.34135 0.34284 0.34324 0.34379 0.34404 0.34444 0.34625 0.34702 0.34740 0.34942 0.35933 0.36362 0.36520 0.36977 0.37485 0.37967 0.38586 0.39992 0.40949 0.41493 0.41809 0.42473 0.43659 0.43766 0.45117 0.45904 0.46349 0.46820 0.50717 0.50972 0.51477 0.53220 0.65189 0.74286 0.83752 RFO step: Lambda=-2.18025967D-07. 1 2 3 0.00181352 0.00000156 0.00000000 0.00000080 0.00000013 0.00000013 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 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 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 2.84041 2.63987 2.78335 1.87601 2.66612 2.64211 2.65775 2.70394 2.58933 1.97886 2.46050 2.82942 2.79175 1.94664 2.92688 2.92795 2.94628 2.92978 2.10395 2.08446 2.89119 2.08587 2.09454 2.08722 2.08714 2.08913 2.08909 2.08649 2.08953 2.09084 2.09138 2.08683 2.08924 2.67044 2.67215 2.70790 2.68877 2.71135 2.76704 2.67456 2.74421 2.74635 2.59834 2.05436 2.60202 2.83299 2.06272 2.05282 2.08796 2.08816 2.07987 2.02791 1.86784 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Force|Maximum Displacement|RMS Displacement| 0.000139 0.000019 0.006814 0.001813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.837000e-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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 21 22 22 23 23 24 25 26 26 26 14 15 10 42 16 23 17 25 20 49 21 8 9 29 11 12 13 10 27 28 14 30 31 32 33 34 35 36 37 38 39 40 41 16 17 18 19 20 21 20 22 24 25 43 24 26 44 45 46 47 48 1.5031 1.397 1.4729 0.9927 1.4108 1.3981 1.4064 1.4309 1.3702 1.0472 1.302 1.4973 1.4773 1.0301 1.5488 1.5494 1.5591 1.5504 1.1134 1.103 1.53 1.1038 1.1084 1.1045 1.1045 1.1055 1.1055 1.1041 1.1057 1.1064 1.1067 1.1043 1.1056 1.4131 1.414 1.433 1.4228 1.4348 1.4643 1.4153 1.4522 1.4533 1.375 1.0871 1.3769 1.4992 1.0915 1.0863 1.1049 1.105 1.1006 -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 = 0.0001|-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 = 0.0001|-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 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 14 10 16 17 20 8 8 9 7 7 7 11 11 12 7 7 7 10 10 27 2 2 2 9 9 14 8 8 8 31 31 32 8 8 8 34 34 35 8 8 8 37 37 38 1 1 1 10 10 40 1 1 16 3 3 15 4 4 15 16 16 20 17 17 20 5 5 18 6 6 18 19 19 25 3 3 24 21 21 23 4 4 22 23 23 23 46 46 47 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 15 42 23 25 49 9 29 29 11 12 13 12 13 13 10 27 28 27 28 28 9 14 30 14 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 10 40 41 40 41 41 16 17 17 15 18 18 15 19 19 20 21 21 20 22 22 18 19 19 18 24 24 25 43 43 24 26 26 23 44 44 22 45 45 46 47 48 47 48 48 116.1905 107.0191 119.8368 105.6718 106.331 119.0951 110.5875 111.1362 106.1486 109.5185 112.5727 109.1242 109.4264 109.9392 110.8539 113.4796 109.9197 108.3614 106.9008 107.0468 110.5918 110.3672 105.312 112.9738 109.1411 108.1302 110.7322 110.8281 110.2327 107.7922 108.3763 108.7976 110.443 111.8521 109.935 107.45 108.891 108.1758 111.0479 111.1254 110.6274 107.7408 108.0205 108.1497 105.5712 110.3682 107.9149 111.0043 111.1171 110.7009 121.7787 123.8441 114.2246 116.707 120.2834 123.0092 124.9395 109.6327 125.4271 120.4905 119.9069 119.6022 119.0634 106.7154 134.2168 121.1434 121.0742 117.7819 120.7432 122.6559 116.6009 106.8783 126.3052 126.8165 121.9876 111.1604 126.8519 121.384 118.5892 120.0268 111.1016 114.6748 134.2233 110.5547 110.5713 110.6092 107.1598 108.9465 108.9112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 15 14 14 42 42 42 23 23 16 16 25 25 17 17 49 49 9 9 9 29 29 29 8 8 8 29 29 29 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 7 7 7 27 27 27 28 28 28 2 2 2 9 9 9 30 30 30 1 1 17 17 1 1 16 16 3 3 15 15 4 4 15 15 16 16 21 21 16 16 20 20 17 17 22 22 17 17 20 20 6 6 18 18 19 19 43 43 3 3 26 26 3 3 3 24 24 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 14 14 14 15 15 10 10 10 16 16 23 23 17 17 25 25 20 20 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 26 10 40 41 16 17 9 14 30 15 18 24 26 15 19 22 45 18 19 11 12 13 11 12 13 10 27 28 10 27 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 2 14 30 2 14 30 2 14 30 1 40 41 1 40 41 1 40 41 3 18 3 18 4 19 4 19 20 21 20 21 20 22 20 22 5 19 5 19 6 24 6 24 5 18 5 18 25 43 25 43 23 44 23 44 4 45 4 45 21 44 21 44 46 47 48 46 47 -165.836 -45.8115 75.273 -116.5495 68.203 -73.9718 51.7772 168.2511 -179.6091 0.2022 -0.0717 179.9308 179.8729 0.1498 -0.1545 179.6775 0.0607 179.7918 174.2604 -68.061 54.5675 43.7309 161.4096 -75.962 147.862 -89.9297 29.8966 -81.8542 40.3541 160.1804 -61.5006 178.9245 58.4175 -179.4413 60.9837 -59.5232 60.2258 -59.3491 -179.856 -175.1851 65.1921 -55.0033 -59.3845 -179.0072 60.7974 60.6329 -58.9899 -179.1853 -60.461 179.6247 59.4751 -178.2355 61.8502 -58.2993 61.9308 -57.9836 -178.1331 178.792 54.5218 -65.8033 53.6461 -70.6241 169.0508 -61.4203 174.3095 53.9845 -61.4294 178.9653 55.3101 62.9636 -56.6417 179.703 -176.1352 64.2594 -59.3958 4.4797 -175.326 -179.8478 0.3466 -3.9078 175.7722 -179.4784 0.2016 179.5803 -0.1744 -0.6207 179.6246 179.2484 -0.0945 -0.4731 -179.816 -179.9341 0.3262 -0.1787 -179.9183 179.9604 0.0199 0.2035 -179.737 -179.5551 0.1847 -0.4333 179.3065 -0.0023 179.9687 -179.2008 0.7702 -179.829 0.0846 0.1103 -179.9761 0.0975 -179.6894 -179.8732 0.3398 -0.0877 -180.0001 179.9094 -0.003 58.2305 -60.2778 178.993 -121.7669 119.7248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.20639999999975 AuxInfo=1/0/N:26,11,12,13,22,25,24,9,14,23,10,19,21,18,20,17,16,15,8,7,2,6,5,4,1,3/E:(2,3,4)/CRV:5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:49OOOOOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s9;s8;s8;s8;s1s10;s1;s3s15;s4s15;s16;s17;s5s18s19;s6s18;s19;s3;s21s23;s4s22;s23;s9;s9;s7;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;s22;s24;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.896251 0.000000 2.730965 4.629809 0.000000 2.969609 5.349422 4.844379 0.000000 5.594881 8.456217 4.854165 4.660690 0.000000 6.029749 8.576040 4.104322 6.318527 2.572015 0.000000 3.440248 3.699337 6.112501 3.266214 7.750189 8.948228 0.000000 4.819691 4.845956 7.530272 4.148003 8.798155 10.208824 1.502152 0.000000 2.785172 2.425762 5.442011 3.781863 7.898347 8.737634 1.488970 2.529506 0.000000 2.378980 1.433069 4.636400 4.249086 7.768343 8.247477 2.445529 3.765251 1.544869 0.000000 5.654144 6.082002 8.242256 4.256355 8.795938 10.471677 2.437402 1.543622 3.822910 4.827769 0.000000 5.707667 4.913422 8.387072 5.573081 10.173158 11.412045 2.476139 1.538625 3.042377 4.063970 2.521547 0.000000 5.133412 5.390172 7.820532 4.294683 8.846628 10.332165 2.530896 1.544908 3.036977 4.538962 2.519696 2.525712 0.000000 1.470410 2.430669 3.422852 3.507869 6.408381 6.824296 3.033710 4.528926 2.570433 1.535941 5.278247 5.185601 5.265111 0.000000 1.375231 4.243523 2.360444 2.490709 4.224388 4.822328 4.213953 5.540646 3.922416 3.619757 6.093417 6.639343 5.793572 2.379432 0.000000 2.427970 5.017517 1.387986 3.698502 3.687381 3.616880 5.580447 6.935135 5.183901 4.656567 7.471189 7.990495 7.169829 3.312659 1.402922 0.000000 2.445080 5.243182 3.631747 1.381214 3.653083 5.006214 4.132630 5.255140 4.276555 4.351428 5.516310 6.568154 5.421946 3.243323 1.412990 2.379995 0.000000 3.734525 6.423504 2.442450 4.156833 2.413779 2.346978 6.615200 7.892634 6.400129 5.980569 8.242712 9.072397 8.058445 4.588834 2.479542 1.415037 2.786484 0.000000 3.757783 6.614788 4.191079 2.300299 2.362020 4.217462 5.427760 6.437143 5.682510 5.749440 6.483406 7.825195 6.522017 4.546413 2.499057 2.803515 1.422152 2.436864 0.000000 4.264048 7.125451 3.732740 3.618139 1.331762 2.809363 6.558075 7.682989 6.618447 6.451760 7.814521 9.006097 7.781138 5.103999 2.892919 2.454731 2.443362 1.421390 1.411374 0.000000 4.919426 7.375158 2.870083 5.621039 2.873408 1.234412 7.991549 9.306460 7.673659 7.112506 9.686642 10.435756 9.472129 5.712780 3.804480 2.495069 4.250898 1.464651 3.781767 2.500128 0.000000 4.723500 7.439366 5.595788 2.305961 3.075143 5.379774 5.518995 6.250293 6.077089 6.412040 6.016570 7.734774 6.255695 5.388207 3.659697 4.215582 2.294956 3.855787 1.448169 2.638822 5.126810 0.000000 4.123383 5.806708 1.394688 6.073430 5.066188 3.583081 7.502937 8.924335 6.816192 5.949439 9.611547 9.770069 9.193899 4.747008 3.644607 2.394034 4.773702 2.791740 5.031545 4.212953 2.445443 6.478702 0.000000 5.003094 7.022615 2.412222 6.407154 4.320926 2.377711 8.313186 9.703119 7.777701 7.018305 10.250884 10.678184 9.921110 5.703353 4.199504 2.800251 5.033841 2.468779 4.904207 3.784883 1.455822 6.322952 1.347888 0.000000 4.339371 6.776251 5.862644 1.429399 4.342627 6.460345 4.372110 4.956395 5.096922 5.644015 4.687013 6.462241 4.974482 4.870222 3.615492 4.568753 2.235553 4.613415 2.253298 3.651449 6.014371 1.359906 6.952438 7.042439 0.000000 4.766642 5.716282 2.320458 7.157661 6.544277 4.922794 8.078062 9.509568 7.201223 6.173178 10.339384 10.163849 9.823546 5.200318 4.667854 3.633023 5.949443 4.251319 6.393195 5.668653 3.865926 7.829257 1.478286 2.552838 8.175932 0.000000 2.391676 2.742674 5.014410 3.430553 7.345240 8.176558 2.179028 3.080153 1.111859 2.188602 4.342831 3.839380 3.075933 2.793544 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3.693605 2.430665 4.804707 2.829191 5.076827 4.263950 2.468252 6.528049 0.000000 5.066030 7.011545 2.427010 6.442839 4.318118 2.418577 8.503768 9.890462 7.978814 7.222519 10.334426 10.923110 10.171025 6.080336 4.240562 2.830049 5.043737 2.482312 4.921760 3.802715 1.453306 6.343269 1.376930 0.000000 4.374967 6.798823 5.918791 1.430864 4.423165 6.512755 4.478370 5.172994 5.347890 5.653512 4.603924 6.558199 5.662248 4.656699 3.634554 4.593652 2.261104 4.632935 2.271304 3.672279 6.033523 1.374981 7.012357 7.078974 0.000000 4.904614 5.783615 2.390717 7.283767 6.607127 4.988556 8.342839 9.760435 7.435328 6.480994 10.541096 10.520905 10.029864 5.748466 4.785043 3.721640 6.045999 4.318369 6.486647 5.751539 3.892738 7.928871 1.499155 2.572828 8.297532 0.000000 2.670446 2.672543 5.189849 3.957347 7.798866 8.518408 2.175486 3.125438 1.113361 2.175024 4.350669 3.952138 3.147906 2.890391 3.802372 4.958495 4.281349 6.178454 5.638916 6.483111 7.390006 6.129523 6.519127 7.477928 5.260031 6.976599 0.000000 3.943868 2.707458 6.508024 5.104590 9.294061 10.041477 2.123589 2.664081 1.103050 2.148187 4.138576 2.742852 3.039473 3.485502 5.193077 6.386958 5.640858 7.665461 7.038388 7.963697 8.881479 7.402203 7.838017 8.895054 6.363908 8.127519 1.782226 0.000000 3.129917 4.190249 5.836843 2.387092 7.038076 8.375206 1.030119 2.094672 2.083545 2.896734 2.513016 3.373886 2.893205 2.851558 3.677798 5.088029 3.395636 6.009342 4.627096 5.832218 7.428639 4.642550 7.221621 7.907163 3.469043 8.032644 2.392805 2.970229 0.000000 3.378155 2.060677 5.661636 4.889883 8.676667 9.250285 2.785334 3.941248 2.178135 1.103793 4.926984 3.917468 4.963338 2.147118 4.563722 5.632967 5.175709 6.930323 6.551076 7.341617 8.072613 7.082937 6.948958 8.018811 6.205108 7.213511 3.080395 2.427588 3.377437 0.000000 5.369146 6.427234 7.936740 3.479696 8.008486 9.818380 2.697907 2.200646 4.075984 5.109489 1.108382 3.499867 2.788031 5.101123 5.612238 6.980764 4.849649 7.611258 5.664669 7.047380 9.071058 5.053157 9.280001 9.784493 3.690137 10.222235 4.364652 4.594796 2.338078 5.349598 0.000000 6.695204 7.127553 9.398833 5.194348 9.785907 11.555708 3.415129 2.198951 4.717571 5.853484 1.104511 2.782281 2.780671 6.208618 7.162382 8.563321 6.541385 9.301677 7.427492 8.804161 10.758711 6.814831 10.775876 11.387847 5.446049 11.596574 5.200312 4.845703 3.570047 5.849622 1.787908 0.000000 5.713214 6.252710 8.364069 4.253861 8.863704 10.556854 2.662837 2.191334 4.102067 4.836948 1.104468 2.761143 3.504662 4.966393 6.139817 7.532006 5.554674 8.288184 6.489347 7.839780 9.737431 5.988427 9.735284 10.347417 4.638398 10.566911 4.798841 4.451932 2.762223 4.695991 1.794497 1.796096 0.000000 6.896381 6.260836 9.673719 6.488886 11.216943 12.592872 3.451250 2.195306 4.165683 5.261692 2.763791 1.105521 2.796293 6.192122 7.791639 9.177243 7.619049 10.210353 8.793741 10.049961 11.602497 8.537783 11.065516 11.936634 7.196767 11.582417 4.872722 3.707677 4.228625 5.009789 3.788987 2.562707 3.103807 0.000000 5.815588 4.670973 8.507933 6.180957 10.764870 11.818617 2.808284 2.213116 2.902818 3.898564 3.505617 1.105501 2.804337 5.105863 6.922430 8.230322 7.064182 9.414859 8.383303 9.496098 10.723426 8.426518 9.869909 10.867930 7.188222 10.220255 3.679769 2.152823 3.798308 3.663813 4.375206 3.800112 3.789609 1.782496 0.000000 5.923241 5.229092 8.644672 5.740469 10.393466 11.652832 2.697170 2.187761 3.438056 4.087971 2.767220 1.104122 3.508172 4.928177 6.837041 8.195492 6.764768 9.267596 7.990367 9.188517 10.632679 7.869365 10.026970 10.919196 6.584693 10.524781 4.420516 3.168340 3.555170 3.593201 3.784036 3.140252 2.543898 1.797684 1.789613 0.000000 5.270715 4.956266 7.843213 5.402218 9.709320 10.814295 2.824066 2.211731 2.797876 4.332893 3.509894 2.818716 1.105733 5.256356 6.194923 7.446778 6.228506 8.503087 7.431899 8.510340 9.795405 7.458736 9.163098 10.036417 6.318314 9.648391 2.721156 2.502420 3.326906 4.760342 3.799198 3.808755 4.367536 3.183395 2.625813 3.824056 0.000000 6.495023 6.490650 9.150331 5.827541 10.291370 11.731638 3.499209 2.213237 4.114396 5.613442 2.809278 2.788216 1.106426 6.358380 7.217167 8.546433 6.925321 9.448773 7.972399 9.203593 10.822166 7.668810 10.496645 11.249029 6.410445 11.128611 4.226612 3.917069 3.866790 5.871598 3.171208 2.597892 3.820940 2.582961 3.129466 3.809035 1.786728 0.000000 5.134977 5.752976 7.659200 4.347857 8.601788 10.022130 2.810474 2.207111 3.389733 4.863340 2.772766 3.513860 1.106709 5.301366 5.687679 6.967986 5.346228 7.789914 6.344316 7.528518 9.148983 6.124949 8.972956 9.634384 4.969384 9.714907 3.173625 3.640458 2.762043 5.403604 2.563903 3.109781 3.792584 3.803552 3.832474 4.363166 1.790136 1.792161 0.000000 2.152709 3.429535 4.487415 2.619484 6.333784 7.276243 2.609653 4.039015 2.808457 2.184358 4.410099 4.796729 5.064128 1.104301 2.665331 3.900331 2.867415 4.938224 4.150487 5.055514 6.245019 4.636282 5.827895 6.571098 3.882978 6.589020 3.270180 3.775504 2.318975 2.524553 4.335042 5.508605 4.124650 5.822994 5.027565 4.520366 5.246853 6.061238 5.026502 0.000000 2.122233 2.703179 3.592731 4.065252 6.679713 6.979590 3.984856 5.458912 3.530356 2.186743 6.089834 5.964511 6.372793 1.105576 2.838616 3.564243 3.719453 4.794557 4.914831 5.380166 5.816187 5.789847 4.809430 5.765526 5.349957 5.278515 3.874436 4.318640 3.912920 2.494648 6.094609 7.168444 5.801212 7.057389 5.911287 5.648021 6.288843 7.415433 6.404519 1.817945 0.000000 2.370734 0.992742 3.876979 5.147514 7.913150 7.912661 4.067277 5.312866 2.752613 2.002714 6.493808 5.754373 5.615972 2.558279 3.693092 4.324375 4.838861 5.750201 6.159243 6.558454 6.636384 7.100802 5.037786 6.270434 6.570494 5.065127 2.535849 3.155870 4.275400 2.869863 6.560170 7.437492 6.640164 6.795188 5.264723 5.892361 5.064506 6.664204 5.707306 3.589247 2.849608 0.000000 5.834036 8.537957 6.494355 3.364912 3.101979 5.591450 6.651035 7.364905 7.393939 7.540505 6.726144 8.762110 7.741327 6.337763 4.693438 5.084827 3.359700 4.467036 2.271576 3.085970 5.563598 1.087118 7.249680 6.888564 2.205423 8.698624 7.179210 8.447530 5.634029 8.138730 5.755479 7.477467 6.727662 9.376884 9.385984 8.766479 8.372787 8.449404 6.935211 5.674874 6.812819 8.174901 0.000000 6.121740 7.920274 3.411237 7.517899 4.982063 2.681751 9.580185 10.969507 9.014233 8.224064 11.425726 11.987141 11.227283 7.113705 5.331437 3.921512 6.114950 3.473649 5.903545 4.691037 2.195857 7.295341 2.142803 1.091545 8.103429 2.833718 8.497546 9.903341 8.995375 9.002265 10.870754 12.478122 11.435407 13.006153 11.904271 11.979737 11.063270 12.304932 10.684356 7.630100 6.736402 7.171728 7.759055 0.000000 5.111849 7.281007 6.911625 2.127254 5.403589 7.575505 4.440405 4.841246 5.539022 6.026171 3.992848 6.206911 5.353467 5.211941 4.564825 5.623116 3.257044 5.718180 3.350343 4.740114 7.119358 2.270272 8.051258 8.158174 1.086303 9.300142 5.557575 6.461858 3.497771 6.469713 3.026319 4.705168 4.036372 6.710949 6.962428 6.241779 6.159216 5.955174 4.695805 4.330212 5.976850 7.151757 2.785609 9.187169 0.000000 4.844696 5.360007 2.659064 7.367816 7.102668 5.640240 8.160194 9.608688 7.229972 6.100705 10.415447 10.237192 10.015246 5.415686 4.898477 4.007310 6.210709 4.771177 6.779580 6.168754 4.510701 8.192780 2.152073 3.293073 8.455899 1.104903 6.922281 7.871222 7.943014 6.700705 10.195392 11.483775 10.351890 11.322773 9.912710 10.149192 9.626829 11.116028 9.808755 6.294654 4.779839 4.789748 9.012138 3.607756 9.420056 0.000000 4.830509 5.447657 2.674896 7.380296 7.104305 5.631022 8.151738 9.505161 7.120035 6.297683 10.402813 10.247455 9.632845 5.782703 4.913668 4.018979 6.224218 4.774701 6.790682 6.174826 4.505010 8.202818 2.152362 3.282726 8.467073 1.105008 6.560146 7.727394 7.903569 7.101078 10.109294 11.421671 10.527025 11.284234 9.863975 10.350604 9.155649 10.713766 9.332343 6.702589 5.459470 4.645662 9.020754 3.589396 9.431789 1.778284 0.000000 5.969445 6.859387 3.341489 8.221795 7.004481 5.054450 9.428764 10.846245 8.533589 7.576094 11.601218 11.620467 11.096345 6.816006 5.742223 4.562868 6.930662 4.901030 7.217846 6.323496 4.159635 8.669960 2.149512 2.713386 9.154598 1.100619 8.056663 9.222610 9.091752 8.289337 11.250861 12.658731 11.620689 12.681343 11.319188 11.618145 10.713751 12.192960 10.750270 7.625666 6.306264 6.146503 9.360917 2.524452 10.185047 1.794952 1.794644 0.000000 6.069129 8.780877 4.779702 5.556135 1.047167 1.583090 8.673165 9.831457 8.752302 8.378111 9.735845 11.133017 10.129168 6.994065 4.700657 3.845137 4.389437 2.417023 3.263821 1.944470 2.260910 4.150096 4.693125 3.686810 5.392317 6.146995 8.307717 9.831515 7.774823 9.139696 8.911064 10.683177 9.732409 11.991466 11.424800 11.123261 10.369873 11.072431 9.362112 6.907853 7.002521 8.146292 4.148143 4.186028 6.401699 6.713693 6.710656 6.399428 0.000000 0.3330079 0.1167689 0.0897645 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= 295 295 295 295 295 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 16912 LenP2D= 51414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.05D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 294 294 294 294 294 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1241.81734649464 -1241.97390382140 -0.156557326767 -1242.06205057614 -0.088146754740 -1239.06589272840 2.996157847743 -1241.97999767332 -2.914104944920 -1242.25693604459 -0.276938371267 -1242.29433654057 -0.037400495984 -1242.30420990230 -0.009873361730 -1242.30613920275 -0.001929300451 -1242.30633902302 -0.000199820272 -1242.30634369461 -0.000004671582 -1242.30647119598 -0.000127501376 -1242.30648364646 -0.000012450481 -1242.30647567876 0.000007967707 -1242.30648478116 -0.000009102401 -1242.30648517903 -0.000000397874 -1242.30648518424 -0.000000005211 -1242.30648518446 -0.000000000219 -1242.30648518448 -0.000000000021 -1242.30648518454 -0.000000000058 -1242.30648518 20 1.237570215583e+03 -7.750303297168e+03 2.846361058675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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. -1.83542262e-01 -1.92821480e-01 -6.87677371e-02 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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002773045 -0.003293692 -0.007615999 -0.002976028 -0.029703138 -0.006758687 -0.002578525 -0.001822613 -0.000651001 0.007625238 0.002328003 -0.000760686 -0.048259801 0.023629211 0.002211382 -0.064769141 0.052583029 0.003415657 0.005262884 -0.002617217 -0.008289152 -0.004992439 0.003513349 0.004859035 0.003063759 0.003341240 0.010312569 0.006195473 0.000889566 0.008058853 0.003361001 -0.004409176 0.003130137 -0.000578635 -0.001457540 0.004085976 0.002482712 -0.000071286 -0.001450332 0.011581578 -0.003241204 0.003874313 -0.004183036 0.013895611 -0.005076624 0.008565300 0.006660284 -0.000214401 -0.017768865 -0.010100291 0.001201043 -0.001636962 -0.001650913 0.000424636 0.006224415 -0.005910199 -0.000001516 0.015563299 -0.010988873 -0.000773697 0.057029505 -0.042474650 -0.002625965 -0.012636941 -0.001919207 0.000473997 0.022996980 -0.016392237 -0.001046813 -0.021052519 0.015733684 0.000835956 0.009353741 -0.006729464 -0.000697903 -0.005347089 -0.022755213 -0.000215615 -0.000454996 -0.001621392 0.000902698 -0.005201635 0.002568287 0.005899216 0.000292440 0.003001538 0.000445498 -0.003337565 0.008876350 -0.005706140 -0.007453936 0.005410643 -0.003227691 0.006555411 0.003126509 -0.002578671 -0.000857822 -0.003168721 0.004136108 0.006224103 0.004232285 -0.002827560 0.000493600 -0.003939706 -0.004364015 -0.001191022 -0.000025677 0.005195513 -0.001104246 -0.006903273 -0.003677468 0.007432357 0.003631553 -0.001579086 -0.007159457 0.005180367 0.000372957 0.001216629 0.002019081 0.001730537 0.003041363 -0.003009466 0.004599990 -0.004752894 0.002814082 -0.005630188 -0.000366811 0.008392701 0.000240487 0.000397565 -0.003747347 -0.000033183 0.009624861 0.012651442 -0.000027810 -0.001885365 0.005275661 0.000191608 -0.002099436 -0.000077329 -0.000387679 -0.002123240 -0.000153525 0.000643451 0.027411148 -0.001571130 -0.001023739 0.064769141 0.012277109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1242.32996521241 -1242.32997318420 -0.000007971794 -1242.32997093847 0.000002245734 -1242.32997405612 -0.000003117652 -1242.32994791932 0.000026136795 -1242.32995727367 -0.000009354345 -1242.32995345871 0.000003814960 -1242.32995745875 -0.000004000038 -1242.32995763801 -0.000000179264 -1242.32995763905 -0.000000001040 -1242.32995763917 -0.000000000123 -1242.32995763926 -0.000000000084 -1242.32995763929 -0.000000000029 -1242.32995764 13 1.236524274973e+03 -7.679705647051e+03 2.811576657647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.854903 -18.851265 -18.798625 -18.786502 -18.765166 -18.751035 -13.969035 -10.015766 -10.004950 -10.003562 -9.996007 -9.990484 -9.986342 -9.978049 -9.953284 -9.947832 -9.943230 -9.938100 -9.935543 -9.931460 -9.931027 -9.926634 -9.911115 -9.882020 -9.877335 -9.876023 -1.040853 -1.036113 -0.982967 -0.973210 -0.945035 -0.919501 -0.816751 -0.809427 -0.769299 -0.753248 -0.729230 -0.714323 -0.692439 -0.679725 -0.667405 -0.621438 -0.617298 -0.612121 -0.611195 -0.603247 -0.563726 -0.549866 -0.537439 -0.525136 -0.506600 -0.494462 -0.489322 -0.482025 -0.468636 -0.450281 -0.444330 -0.439501 -0.433100 -0.426119 -0.421342 -0.408537 -0.405750 -0.401047 -0.395117 -0.391213 -0.387664 -0.386131 -0.383864 -0.375770 -0.371818 -0.371009 -0.364775 -0.356824 -0.346545 -0.345182 -0.343646 -0.339445 -0.329657 -0.325801 -0.321966 -0.315289 -0.311561 -0.299959 -0.288140 -0.287027 -0.281209 -0.271471 -0.268276 -0.254109 -0.245450 -0.234485 -0.225713 -0.216938 -0.192823 -0.161904 -0.105224 -0.070185 -0.050640 -0.013970 -0.003032 0.032610 0.044485 0.049512 0.067108 0.072625 0.077715 0.079251 0.089057 0.099983 0.105326 0.108356 0.110946 0.115217 0.117337 0.121694 0.122939 0.125658 0.129597 0.134151 0.140663 0.147545 0.148122 0.150891 0.153729 0.159626 0.163515 0.167480 0.170098 0.172544 0.180110 0.183313 0.184957 0.189366 0.200533 0.202790 0.210925 0.212764 0.215791 0.218568 0.220612 0.223250 0.228776 0.236049 0.239502 0.242486 0.247449 0.253101 0.257781 0.262361 0.266375 0.272309 0.274271 0.279385 0.282851 0.290805 0.295165 0.302714 0.306087 0.313096 0.315265 0.318052 0.321386 0.328233 0.335224 0.337248 0.340255 0.353721 0.359747 0.361371 0.367995 0.372939 0.375809 0.378860 0.382442 0.384292 0.387107 0.390528 0.395239 0.407106 0.409170 0.411604 0.422967 0.425066 0.434859 0.435696 0.450548 0.454972 0.461270 0.467765 0.477751 0.482954 0.487433 0.496972 0.505477 0.512124 0.533039 0.544764 0.548120 0.558268 0.567637 0.581190 0.591421 0.611584 0.617037 0.640320 0.646004 0.649511 0.671736 0.688361 0.705463 0.726988 0.740082 0.752275 0.761328 0.770204 0.772817 0.788624 0.794145 0.810431 0.811641 0.837330 0.840576 0.853880 0.857720 0.870226 0.882979 0.895274 0.906712 0.927195 0.939455 0.944009 0.952186 0.958644 0.969125 0.973961 0.976485 0.987455 1.003186 1.014780 1.034145 1.038704 1.045582 1.047562 1.060102 1.066006 1.081115 1.086101 1.088193 1.107469 1.109198 1.116054 1.128006 1.134200 1.141346 1.145272 1.156070 1.161575 1.178941 1.182488 1.193156 1.237025 1.241976 1.259529 1.266878 1.286449 1.297684 1.305203 1.333315 1.348280 1.363930 1.376204 1.420271 1.548041 1.643512 1.692940 1.735787 1.775944 1.807107 1.831264 22.242387 22.431524 22.450734 22.474632 22.493088 22.525028 22.539357 22.580857 22.599481 22.605121 22.634706 22.642911 22.647218 22.654015 22.657598 22.682336 22.702383 22.719318 22.786546 31.548698 41.476355 41.515341 41.531246 41.534699 41.550630 41.570573 29.114871 29.115773 29.116869 29.115838 29.117595 29.118608 22.048571 15.956903 15.955678 15.954206 15.954777 15.952602 15.954474 15.956172 15.957719 15.958880 15.951209 15.951419 15.962729 15.952557 15.954137 15.955016 15.957969 15.956066 15.956476 15.956265 2.535333 2.487138 2.455469 2.518877 2.675698 2.530554 1.697282 1.717464 1.760480 1.809567 1.735402 1.559213 1.753689 1.615207 1.805727 1.428765 1.714203 1.497584 1.546868 1.576119 1.774863 1.760516 1.592812 1.695371 1.550170 1.517581 1.478179 1.782702 1.592163 1.396701 1.509838 1.469685 1.433013 1.330500 1.321887 1.172673 1.475311 1.553897 1.744647 1.252942 1.073949 1.500180 1.355277 1.650780 1.577356 1.560609 1.264555 1.793470 1.439182 2.017953 1.821740 1.745926 1.232984 1.254379 1.522870 1.069994 2.296329 1.374669 1.322812 1.725329 1.417321 1.780430 1.884204 1.756351 1.967530 1.762815 2.478825 2.268253 1.879985 1.736614 2.022043 1.791745 1.742746 1.864427 2.285667 1.920738 1.686814 2.335642 1.584014 1.813099 1.564702 1.207246 1.358771 1.851441 1.439601 1.233836 1.448323 1.276395 1.823586 1.694287 1.667261 1.200538 1.725092 1.445769 1.486755 1.537924 0.930939 1.594579 1.499245 1.570021 1.002713 1.684060 0.990593 1.382268 1.676129 1.281899 1.547516 1.731197 1.469460 1.631483 1.603411 1.526726 1.367081 1.376115 1.489903 1.397388 1.585459 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13230 0.85943 0.93665 0.92329 1.10586 1.20957 1.11856 0.28650 0.36932 0.35685 1.13236 0.85947 0.94544 0.91758 1.17196 1.07731 1.18566 0.38060 0.38671 0.39278 1.13231 0.85934 0.95051 0.89684 1.11282 1.08601 1.24271 0.25452 0.24800 0.44335 1.13238 0.85926 0.95261 0.91180 1.14100 1.03356 1.24276 0.31238 0.21803 0.45953 1.13230 0.85942 0.94807 0.89774 1.04021 1.16832 1.24520 0.21774 0.37685 0.49256 1.13248 0.85925 0.96164 0.89625 1.16286 1.16090 1.05607 0.35430 0.34033 0.41317 1.15933 0.83101 0.82331 0.79817 0.92259 0.92034 1.20759 0.11651 0.10033 0.48698 1.17448 0.81409 0.73809 0.44755 0.79793 0.85725 0.85925 0.01428 0.01785 0.01751 1.17432 0.81424 0.73194 0.63224 0.92752 0.81973 0.89007 0.17330 0.07622 0.16658 1.17448 0.81395 0.74763 0.53811 0.88782 0.75109 0.89727 0.07826 0.05331 0.16131 1.17427 0.81423 0.72560 0.70523 0.91382 0.87106 0.91641 0.23042 0.15323 0.22225 1.17427 0.81426 0.72656 0.68379 0.88415 0.90168 0.91648 0.16682 0.18972 0.22738 1.17428 0.81428 0.72593 0.68872 0.91411 0.91648 0.86776 0.22112 0.22696 0.13972 1.17446 0.81404 0.74870 0.64529 0.83498 0.96749 0.77202 0.11660 0.18660 0.08501 1.17422 0.81399 0.75080 0.29733 0.84890 0.85462 0.89253 0.01434 0.05332 0.20302 1.17436 0.81374 0.76239 0.39509 0.94939 0.74690 0.85262 -0.00748 0.06370 0.21022 1.17436 0.81375 0.76313 0.39558 0.76770 0.93852 0.85316 0.01613 -0.04212 0.21643 1.17416 0.81389 0.73679 0.47844 0.90291 0.90073 0.86317 -0.12041 -0.13114 0.28582 1.17423 0.81389 0.74773 0.44787 0.91551 0.89533 0.84596 -0.18495 -0.14932 0.24164 1.17439 0.81378 0.76681 0.36693 0.87633 0.87092 0.79478 0.07130 0.18678 0.17947 1.17452 0.81387 0.78371 0.28921 0.88256 0.90867 0.71734 0.04458 -0.02441 0.17078 1.17432 0.81409 0.74959 0.52512 0.89857 0.93992 0.79857 0.04875 0.16790 0.23985 1.17457 0.81386 0.78524 0.31386 0.77047 0.94269 0.76924 -0.03262 -0.09512 0.18854 1.17428 0.81407 0.74526 0.54292 0.93992 0.89819 0.81901 0.17679 0.07760 0.26703 1.17450 0.81402 0.77564 0.47252 0.97505 0.71055 0.84166 0.11653 0.04490 0.24077 1.17416 0.81432 0.72485 0.73343 0.95162 0.85605 0.94183 0.22301 0.13353 0.22146 0.51254 0.27679 0.51636 0.25733 0.50252 0.20823 0.51584 0.25231 0.51202 0.29011 0.51060 0.27978 0.50947 0.25916 0.51049 0.28567 0.51277 0.27840 0.50961 0.26355 0.51239 0.26571 0.51028 0.28107 0.51070 0.28191 0.51129 0.24294 0.51329 0.24816 0.48340 0.16636 0.50651 0.20713 0.50696 0.22442 0.50922 0.22449 0.50285 0.24101 0.50296 0.24128 0.50741 0.25003 0.43175 0.18121 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 O O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.298334 -0.449870 -0.226403 -0.263305 -0.378409 -0.337267 -0.366162 0.261704 -0.406157 -0.103244 -0.726512 -0.685115 -0.689359 -0.345190 0.096925 0.039064 0.103377 0.095631 0.252118 -0.101490 0.239160 -0.356679 0.369268 -0.455073 -0.166132 -0.774253 0.210679 0.226308 0.289252 0.231855 0.197871 0.209616 0.231367 0.203846 0.208827 0.226842 0.221902 0.208650 0.207389 0.245769 0.238553 0.350235 0.286357 0.268613 0.266283 0.256138 0.255755 0.242561 0.387041 0.00000 3.56790273e-01 -2.87728134e-01 -6.92997698e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9069 -0.7313 -0.1761 1.1783 -161.5904 -148.2122 -153.9485 30.3024 0.8310 2.3671 -7.0067 6.3715 0.6352 30.3024 0.8310 2.3671 27.7821 65.9721 -10.3325 -78.8121 -60.2189 -23.9084 -22.8071 -2.9277 -10.5959 -2.6338 -11648.0587 -3669.6456 -517.3194 337.5245 139.0675 223.7749 -20.3347 178.9361 -105.5519 -2403.7252 -2004.5943 -705.0337 -19.0638 75.5389 -78.2711 0 -1242.3299576 3.46E-9 3.556E-5 -5.2093321,4.7370519,0.4722803,22.5290937,0.6178423,1.7599135 C01 [X(C19H23N1O6)] 0.3567903 -0.2877281 -0.0692998 @ -0.000055289 0.000071665 0.000068128 -0.000002608 -0.000034954 0.000019887 -0.000025503 -0.000019258 0.000015974 -0.000005513 -0.000014715 0.000068063 0.000170423 0.000056254 0.000000953 -0.000085679 0.000041476 0.000017816 0.000004818 0.000034068 0.000035319 0.000015462 -0.000006870 -0.000030311 0.000002774 -0.000039751 -0.000018881 0.000012729 0.000043762 0.000020994 -0.000022534 0.000004931 -0.000007294 0.000011195 0.000020181 -0.000004658 -0.000002860 0.000017591 0.000017026 -0.000042061 -0.000007079 -0.000016660 0.000047663 -0.000054907 -0.000024450 0.000006307 0.000013301 0.000003607 -0.000002394 0.000003746 -0.000000324 -0.000036009 -0.000048735 0.000010472 0.000003556 -0.000022801 -0.000074748 -0.000036476 0.000097727 0.000010587 0.000118634 -0.000082127 -0.000056722 0.000001558 -0.000011862 0.000098506 0.000028664 -0.000011450 -0.000053041 -0.000042203 0.000014881 0.000016029 -0.000004276 0.000035918 -0.000094065 -0.000040860 0.000039136 0.000061499 0.000006492 -0.000004130 -0.000009129 0.000002720 0.000013612 -0.000015163 0.000003512 -0.000006115 -0.000018448 -0.000001387 -0.000027466 0.000000707 0.000009040 -0.000001974 -0.000002665 0.000002929 0.000003642 0.000007229 0.000004720 0.000004206 -0.000003477 -0.000002599 -0.000006527 0.000004526 -0.000014376 0.000003926 0.000008716 0.000001385 -0.000003659 -0.000003048 0.000005738 0.000005476 0.000001442 -0.000007959 -0.000001675 -0.000001211 0.000003232 -0.000006537 0.000003076 0.000003403 0.000002779 -0.000016870 0.000004385 -0.000001826 -0.000023086 0.000008161 0.000015693 0.000003720 -0.000002043 -0.000008846 0.000005514 0.000009857 -0.000008408 0.000015821 -0.000004035 -0.000009690 -0.000011041 0.000017689 -0.000029977 -0.000013528 0.000029224 0.000007865 -0.000005732 0.000011381 0.000010108 -0.000003501 -0.000110988 -0.000090608 -0.000007559 338.20639999999975 AuxInfo=1/0/N:26,11,12,13,22,25,24,9,14,23,10,19,21,18,20,17,16,15,8,7,2,6,5,4,1,3/E:(2,3,4)/CRV:5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:49OOOOOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s9;s8;s8;s8;s1s10;s1;s3s15;s4s15;s16;s17;s5s18s19;s6s18;s19;s3;s21s23;s4s22;s23;s9;s9;s7;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;s22;s24;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000189906 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H23NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.20639999999975 0 1 AuxInfo=1/0/N:26,11,12,13,22,25,24,9,14,23,10,19,21,18,20,17,16,15,8,7,2,6,5,4,1,3/E:(2,3,4)/CRV:5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:49OOOOOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s9;s8;s8;s8;s1s10;s1;s3s15;s4s15;s16;s17;s5s18s19;s6s18;s19;s3;s21s23;s4s22;s23;s9;s9;s7;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;s22;s24;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26259.inp" -scrdir="/scratch/" chk=000189906-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 000189906 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000357 0.000082 0.086201 0.024733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.481157e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2389.2748230358 306 716 306 96 96 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 49 49 49 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 0 338.20639999999975 AuxInfo=1/0/N:26,11,12,13,22,25,24,9,14,23,10,19,21,18,20,17,16,15,8,7,2,6,5,4,1,3/E:(2,3,4)/CRV:5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:49OOOOOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s9;s8;s8;s8;s1s10;s1;s3s15;s4s15;s16;s17;s5s18s19;s6s18;s19;s3;s21s23;s4s22;s23;s9;s9;s7;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;s22;s24;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841467 0.000000 2.785499 4.601337 0.000000 2.998576 5.370404 4.896751 0.000000 5.696136 8.493255 4.909333 4.736146 0.000000 6.137063 8.611379 4.176976 6.376605 2.541112 0.000000 3.507768 3.787286 6.291677 3.382138 7.978484 9.176243 0.000000 4.936749 4.992027 7.712732 4.366948 9.066015 10.445765 1.497265 0.000000 2.949457 2.485822 5.629634 4.043519 8.200637 9.009083 1.477334 2.564273 0.000000 2.415493 1.472883 4.827227 4.261153 7.936561 8.464671 2.493370 3.824091 1.550375 0.000000 5.636529 6.205403 8.334700 4.198014 8.866441 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2.418577 8.503768 9.890461 7.978814 7.222518 10.334425 10.923110 10.171024 6.080335 4.240562 2.830049 5.043736 2.482311 4.921760 3.802716 1.453306 6.343269 1.376929 0.000000 4.374966 6.798823 5.918790 1.430864 4.423165 6.512755 4.478370 5.172995 5.347890 5.653512 4.603924 6.558198 5.662247 4.656699 3.634554 4.593652 2.261105 4.632935 2.271305 3.672279 6.033524 1.374981 7.012357 7.078974 0.000000 4.904615 5.783615 2.390718 7.283767 6.607127 4.988556 8.342839 9.760435 7.435328 6.480994 10.541096 10.520905 10.029863 5.748466 4.785044 3.721640 6.045998 4.318369 6.486647 5.751540 3.892738 7.928872 1.499156 2.572828 8.297533 0.000000 2.670446 2.672544 5.189849 3.957347 7.798866 8.518408 2.175486 3.125437 1.113361 2.175023 4.350668 3.952138 3.147906 2.890390 3.802372 4.958495 4.281349 6.178454 5.638917 6.483111 7.390006 6.129523 6.519127 7.477928 5.260031 6.976599 0.000000 3.943868 2.707458 6.508023 5.104589 9.294061 10.041477 2.123589 2.664081 1.103049 2.148186 4.138575 2.742852 3.039473 3.485501 5.193076 6.386957 5.640858 7.665461 7.038387 7.963696 8.881478 7.402203 7.838017 8.895053 6.363908 8.127518 1.782226 0.000000 3.129917 4.190249 5.836842 2.387092 7.038076 8.375206 1.030119 2.094672 2.083545 2.896734 2.513015 3.373886 2.893204 2.851558 3.677798 5.088028 3.395637 6.009342 4.627097 5.832218 7.428639 4.642550 7.221620 7.907162 3.469043 8.032644 2.392805 2.970229 0.000000 3.378155 2.060677 5.661636 4.889883 8.676667 9.250285 2.785334 3.941248 2.178135 1.103794 4.926983 3.917468 4.963337 2.147118 4.563723 5.632967 5.175709 6.930323 6.551076 7.341617 8.072613 7.082937 6.948959 8.018811 6.205108 7.213511 3.080395 2.427587 3.377437 0.000000 5.369146 6.427235 7.936740 3.479696 8.008486 9.818380 2.697907 2.200646 4.075985 5.109489 1.108382 3.499867 2.788031 5.101123 5.612238 6.980764 4.849650 7.611259 5.664670 7.047380 9.071059 5.053157 9.280001 9.784493 3.690137 10.222235 4.364652 4.594797 2.338078 5.349598 0.000000 6.695203 7.127552 9.398832 5.194347 9.785906 11.555707 3.415128 2.198951 4.717570 5.853484 1.104511 2.782281 2.780671 6.208617 7.162381 8.563320 6.541385 9.301677 7.427492 8.804160 10.758710 6.814831 10.775875 11.387847 5.446049 11.596574 5.200311 4.845702 3.570046 5.849621 1.787907 0.000000 5.713213 6.252710 8.364069 4.253860 8.863704 10.556854 2.662837 2.191335 4.102067 4.836948 1.104468 2.761143 3.504662 4.966393 6.139817 7.532005 5.554674 8.288184 6.489346 7.839779 9.737431 5.988426 9.735284 10.347416 4.638397 10.566911 4.798840 4.451932 2.762223 4.695991 1.794497 1.796096 0.000000 6.896381 6.260837 9.673719 6.488885 11.216943 12.592872 3.451250 2.195306 4.165683 5.261693 2.763791 1.105521 2.796294 6.192122 7.791639 9.177242 7.619049 10.210354 8.793741 10.049960 11.602497 8.537783 11.065515 11.936634 7.196766 11.582417 4.872722 3.707677 4.228625 5.009789 3.788987 2.562707 3.103807 0.000000 5.815589 4.670974 8.507933 6.180957 10.764870 11.818618 2.808284 2.213115 2.902819 3.898565 3.505616 1.105500 2.804337 5.105864 6.922430 8.230322 7.064182 9.414859 8.383303 9.496098 10.723426 8.426518 9.869909 10.867930 7.188222 10.220255 3.679769 2.152824 3.798308 3.663813 4.375206 3.800112 3.789610 1.782496 0.000000 5.923240 5.229092 8.644672 5.740468 10.393465 11.652831 2.697170 2.187761 3.438056 4.087971 2.767219 1.104122 3.508172 4.928176 6.837041 8.195492 6.764768 9.267596 7.990367 9.188516 10.632679 7.869364 10.026969 10.919195 6.584692 10.524781 4.420515 3.168340 3.555170 3.593200 3.784036 3.140252 2.543899 1.797684 1.789613 0.000000 5.270715 4.956266 7.843213 5.402217 9.709319 10.814295 2.824066 2.211730 2.797876 4.332893 3.509894 2.818716 1.105733 5.256355 6.194922 7.446777 6.228506 8.503086 7.431899 8.510340 9.795405 7.458735 9.163097 10.036416 6.318314 9.648391 2.721155 2.502420 3.326906 4.760342 3.799199 3.808754 4.367536 3.183395 2.625813 3.824056 0.000000 6.495022 6.490650 9.150330 5.827541 10.291370 11.731638 3.499208 2.213236 4.114395 5.613441 2.809278 2.788216 1.106426 6.358379 7.217167 8.546432 6.925321 9.448772 7.972399 9.203592 10.822166 7.668809 10.496644 11.249028 6.410444 11.128611 4.226611 3.917068 3.866789 5.871597 3.171208 2.597892 3.820940 2.582961 3.129465 3.809034 1.786728 0.000000 5.134977 5.752976 7.659200 4.347857 8.601788 10.022130 2.810474 2.207111 3.389733 4.863340 2.772766 3.513860 1.106709 5.301366 5.687679 6.967986 5.346229 7.789915 6.344316 7.528519 9.148984 6.124949 8.972956 9.634384 4.969384 9.714907 3.173625 3.640458 2.762043 5.403604 2.563904 3.109781 3.792584 3.803552 3.832474 4.363166 1.790135 1.792161 0.000000 2.152708 3.429535 4.487414 2.619483 6.333783 7.276243 2.609654 4.039016 2.808457 2.184358 4.410099 4.796729 5.064128 1.104301 2.665330 3.900330 2.867415 4.938224 4.150487 5.055513 6.245018 4.636282 5.827895 6.571097 3.882978 6.589020 3.270179 3.775503 2.318975 2.524553 4.335042 5.508605 4.124651 5.822994 5.027565 4.520366 5.246853 6.061238 5.026503 0.000000 2.122233 2.703179 3.592731 4.065252 6.679713 6.979589 3.984857 5.458913 3.530356 2.186743 6.089834 5.964511 6.372793 1.105576 2.838616 3.564242 3.719453 4.794557 4.914831 5.380166 5.816187 5.789848 4.809429 5.765525 5.349958 5.278515 3.874436 4.318640 3.912920 2.494648 6.094610 7.168444 5.801212 7.057389 5.911288 5.648021 6.288842 7.415433 6.404519 1.817945 0.000000 2.370735 0.992742 3.876980 5.147514 7.913150 7.912662 4.067277 5.312866 2.752613 2.002714 6.493808 5.754372 5.615972 2.558279 3.693093 4.324375 4.838862 5.750201 6.159244 6.558455 6.636384 7.100803 5.037786 6.270434 6.570495 5.065127 2.535849 3.155869 4.275400 2.869864 6.560170 7.437491 6.640164 6.795188 5.264723 5.892361 5.064506 6.664203 5.707306 3.589248 2.849608 0.000000 5.834036 8.537957 6.494355 3.364912 3.101979 5.591450 6.651035 7.364905 7.393939 7.540505 6.726144 8.762110 7.741326 6.337763 4.693438 5.084827 3.359700 4.467037 2.271577 3.085969 5.563598 1.087118 7.249680 6.888564 2.205423 8.698624 7.179210 8.447529 5.634029 8.138731 5.755479 7.477466 6.727662 9.376883 9.385984 8.766478 8.372787 8.449404 6.935211 5.674874 6.812819 8.174902 0.000000 6.121741 7.920274 3.411237 7.517900 4.982063 2.681752 9.580186 10.969507 9.014233 8.224064 11.425726 11.987140 11.227283 7.113705 5.331438 3.921513 6.114950 3.473649 5.903545 4.691038 2.195857 7.295342 2.142803 1.091546 8.103429 2.833718 8.497546 9.903341 8.995375 9.002266 10.870755 12.478121 11.435407 13.006153 11.904271 11.979736 11.063270 12.304931 10.684357 7.630099 6.736402 7.171729 7.759055 0.000000 5.111849 7.281007 6.911625 2.127254 5.403589 7.575504 4.440405 4.841247 5.539022 6.026171 3.992848 6.206911 5.353467 5.211942 4.564825 5.623116 3.257045 5.718181 3.350343 4.740114 7.119358 2.270271 8.051258 8.158174 1.086302 9.300142 5.557576 6.461858 3.497772 6.469713 3.026319 4.705168 4.036372 6.710949 6.962428 6.241779 6.159216 5.955174 4.695806 4.330212 5.976850 7.151757 2.785608 9.187169 0.000000 4.844696 5.360006 2.659063 7.367816 7.102668 5.640240 8.160195 9.608688 7.229971 6.100705 10.415446 10.237191 10.015245 5.415685 4.898476 4.007310 6.210708 4.771176 6.779580 6.168754 4.510700 8.192780 2.152072 3.293072 8.455899 1.104902 6.922281 7.871221 7.943014 6.700706 10.195392 11.483774 10.351889 11.322773 9.912710 10.149192 9.626828 11.116027 9.808755 6.294653 4.779839 4.789748 9.012137 3.607756 9.420056 0.000000 4.830510 5.447658 2.674897 7.380296 7.104305 5.631022 8.151739 9.505161 7.120036 6.297683 10.402813 10.247456 9.632845 5.782703 4.913669 4.018980 6.224217 4.774701 6.790683 6.174827 4.505010 8.202819 2.152362 3.282725 8.467074 1.105008 6.560147 7.727394 7.903569 7.101079 10.109295 11.421671 10.527026 11.284235 9.863976 10.350604 9.155649 10.713766 9.332344 6.702589 5.459469 4.645663 9.020755 3.589396 9.431789 1.778283 0.000000 5.969445 6.859387 3.341490 8.221795 7.004482 5.054450 9.428765 10.846245 8.533589 7.576093 11.601217 11.620466 11.096345 6.816006 5.742223 4.562868 6.930661 4.901030 7.217846 6.323497 4.159635 8.669961 2.149512 2.713387 9.154599 1.100619 8.056663 9.222609 9.091752 8.289337 11.250861 12.658731 11.620689 12.681343 11.319188 11.618144 10.713750 12.192960 10.750270 7.625666 6.306264 6.146503 9.360918 2.524452 10.185048 1.794952 1.794644 0.000000 6.069129 8.780877 4.779701 5.556135 1.047166 1.583090 8.673165 9.831457 8.752301 8.378111 9.735845 11.133017 10.129167 6.994065 4.700656 3.845137 4.389436 2.417023 3.263821 1.944470 2.260911 4.150096 4.693125 3.686810 5.392317 6.146996 8.307717 9.831514 7.774822 9.139696 8.911063 10.683176 9.732408 11.991466 11.424800 11.123261 10.369872 11.072430 9.362112 6.907852 7.002521 8.146293 4.148143 4.186028 6.401699 6.713693 6.710656 6.399428 0.000000 C19H23NO6 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 0 338.20639999999975 AuxInfo=1/0/N:26,11,12,13,22,25,24,9,14,23,10,19,21,18,20,17,16,15,8,7,2,6,5,4,1,3/E:(2,3,4)/CRV:5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:49OOOOOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s9;s8;s8;s8;s1s10;s1;s3s15;s4s15;s16;s17;s5s18s19;s6s18;s19;s3;s21s23;s4s22;s23;s9;s9;s7;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;s22;s24;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3330079 0.1167689 0.0897645 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= 20503 NPrTT= 104811 LenC2= 16912 LenP2D= 51414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.05D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 294 294 294 294 294 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1241.84894778842 -1241.89955106810 -0.050603279679 -1241.92121835209 -0.021667283996 -1241.69681911694 0.224399235153 -1240.78125791451 0.915561202432 -1240.78123695208 0.000020962425 -1235.92813948674 4.853097465344 -1225.23545274246 10.692686744281 -1241.76195171783 -16.526498975365 -1241.79329168799 -0.031339970168 -1242.21690707675 -0.423615388754 -1242.29902718121 -0.082120104460 -1242.32301072461 -0.023983543400 -1242.32939308405 -0.006382359444 -1242.32992005925 -0.000526975201 -1242.32997281261 -0.000052753358 -1242.32997794884 -0.000005136234 -1242.32997873472 -0.000000785878 -1242.32997891147 -0.000000176752 -1242.32997895173 -0.000000040256 -1242.32997896534 -0.000000013611 -1242.32997897082 -0.000000005481 -1242.32997897198 -0.000000001156 -1242.32997897241 -0.000000000431 -1242.32997897248 -0.000000000071 -1242.32997897278 -0.000000000301 -1242.32997897 26 1.236524041694e+03 -7.679705089031e+03 2.811576245328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 7.46D+02 1.51D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 3.91D+02 2.74D+00. 147 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.43D+00 8.33D-02. 147 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 7.01D-04 1.64D-03. 95 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.40D-07 3.02D-05. 17 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.29D-11 3.29D-07. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 5.76D-15 4.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 702 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.743 -18.268 281.421 -9.838 3.286 137.523 606.970 27.254 560.431 -24.938 11.150 223.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8870.600S 2017-10-24T03:32:38.000+02:00 -18.85490 -18.85127 -18.79862 -18.78651 -18.76517 -18.75103 -13.96906 -10.01578 -10.00496 -10.00357 -9.99601 -9.99049 -9.98634 -9.97805 -9.95328 -9.94783 -9.94324 -9.93810 -9.93554 -9.93148 -9.93103 -9.92663 -9.91112 -9.88202 -9.87733 -9.87602 -1.04086 -1.03612 -0.98297 -0.97321 -0.94504 -0.91950 -0.81676 -0.80943 -0.76930 -0.75325 -0.72923 -0.71432 -0.69244 -0.67973 -0.66740 -0.62144 -0.61730 -0.61212 -0.61120 -0.60325 -0.56373 -0.54987 -0.53744 -0.52514 -0.50660 -0.49446 -0.48933 -0.48203 -0.46864 -0.45028 -0.44433 -0.43950 -0.43310 -0.42612 -0.42134 -0.40853 -0.40575 -0.40105 -0.39512 -0.39121 -0.38766 -0.38613 -0.38387 -0.37577 -0.37182 -0.37101 -0.36478 -0.35683 -0.34655 -0.34518 -0.34365 -0.33945 -0.32966 -0.32580 -0.32197 -0.31529 -0.31156 -0.29996 -0.28814 -0.28703 -0.28121 -0.27147 -0.26828 -0.25411 -0.24545 -0.23449 -0.22572 -0.21694 -0.19282 -0.16192 -0.10523 -0.07019 -0.05064 -0.01397 -0.00303 0.03261 0.04449 0.04950 0.06711 0.07261 0.07772 0.07924 0.08906 0.09998 0.10532 0.10836 0.11094 0.11522 0.11734 0.12169 0.12293 0.12566 0.12959 0.13415 0.14066 0.14754 0.14809 0.15089 0.15373 0.15963 0.16352 0.16748 0.17011 0.17255 0.18010 0.18331 0.18495 0.18936 0.20054 0.20279 0.21092 0.21276 0.21577 0.21855 0.22060 0.22320 0.22876 0.23600 0.23949 0.24247 0.24745 0.25311 0.25779 0.26238 0.26636 0.27230 0.27427 0.27937 0.28285 0.29080 0.29516 0.30269 0.30608 0.31310 0.31524 0.31802 0.32138 0.32821 0.33523 0.33726 0.34026 0.35371 0.35974 0.36137 0.36799 0.37297 0.37580 0.37886 0.38244 0.38430 0.38709 0.39054 0.39523 0.40711 0.40917 0.41161 0.42297 0.42506 0.43485 0.43570 0.45054 0.45493 0.46127 0.46773 0.47775 0.48295 0.48742 0.49697 0.50545 0.51212 0.53302 0.54476 0.54809 0.55826 0.56761 0.58118 0.59140 0.61158 0.61703 0.64032 0.64600 0.64951 0.67175 0.68834 0.70547 0.72700 0.74008 0.75226 0.76132 0.77021 0.77282 0.78863 0.79413 0.81042 0.81165 0.83732 0.84057 0.85390 0.85771 0.87020 0.88298 0.89526 0.90670 0.92719 0.93943 0.94399 0.95219 0.95865 0.96912 0.97396 0.97650 0.98744 1.00317 1.01477 1.03408 1.03869 1.04554 1.04753 1.06010 1.06600 1.08110 1.08608 1.08820 1.10745 1.10919 1.11606 1.12802 1.13419 1.14134 1.14528 1.15607 1.16156 1.17894 1.18249 1.19311 1.23704 1.24198 1.25953 1.26690 1.28644 1.29767 1.30519 1.33331 1.34829 1.36393 1.37620 1.42027 1.54802 1.64350 1.69295 1.73577 1.77594 1.80713 1.83126 22.24238 22.43151 22.45073 22.47463 22.49308 22.52503 22.53935 22.58085 22.59948 22.60512 22.63470 22.64291 22.64722 22.65401 22.65760 22.68233 22.70237 22.71931 22.78654 31.54867 41.47635 41.51535 41.53124 41.53470 41.55062 41.57057 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 O O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.298392 -0.449854 -0.226379 -0.263369 -0.378408 -0.337256 -0.366123 0.261897 -0.406382 -0.103425 -0.726618 -0.685074 -0.689310 -0.344904 0.096778 0.038881 0.103605 0.095722 0.252116 -0.101444 0.239115 -0.356690 0.369259 -0.455054 -0.166136 -0.774265 0.210744 0.226365 0.289232 0.231913 0.197885 0.209634 0.231367 0.203823 0.208786 0.226812 0.221881 0.208627 0.207386 0.245689 0.238534 0.350236 0.286361 0.268599 0.266313 0.256140 0.255758 0.242572 0.387052 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N C C C C C C C C C C C C C C C C C C C -0.298392 -0.099618 -0.226379 -0.263369 0.008643 -0.337256 -0.076891 0.261897 0.030727 0.128488 -0.087731 -0.045653 -0.051416 0.139319 0.096778 0.038881 0.103605 0.095722 0.252116 -0.101444 0.239115 -0.070329 0.369259 -0.186454 0.100177 -0.019794 0.00000 3.46162134e-01 3.05685884e-01 4.03920562e-02 3.22743434e+02 -1.82683826e+01 2.81420681e+02 -9.83822183e+00 3.28619082e+00 1.37523271e+02 -6.8498 -3.3765 -0.0006 -0.0005 0.0007 2.1146 11.4665 22.9367 27.1992 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9197 22.6742 27.1377 33.5539 50.8402 74.5451 82.7591 101.8725 110.5619 121.4793 124.8247 163.6170 170.5988 190.7840 204.2472 215.6706 224.5941 226.4049 237.0884 243.7010 254.1230 267.2187 295.4049 308.3381 318.3657 333.4743 335.4168 365.2492 375.3813 382.1711 398.9767 410.6637 429.1732 442.9346 468.0776 478.0418 510.9208 523.7449 544.2909 545.0000 565.0501 581.1182 607.5311 624.4904 659.1382 685.3637 686.7515 712.6181 738.8820 742.1252 759.2824 770.4994 825.8276 840.3289 847.1415 854.7652 868.5190 879.0476 885.9644 902.0219 919.1787 925.3279 939.2357 951.1297 959.5718 977.0771 988.6482 995.1341 1013.5143 1016.1550 1021.8484 1047.8749 1050.2865 1075.6190 1099.1034 1111.1239 1123.6095 1143.5725 1162.8482 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