Gaussian 09 GINC-KIMIK2073 CBGUSER 000273189 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:14,13,19,10,17,11,15,9,8,20,16,21,12,7,5,4,18,6,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,17.3,19.1,20.1/rA:43OO1O1CCCC3CCCCC3CCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7s8;s5;s4;s7;s10;s6;s11;s12s13;s12;s1s2s15;s17;s16;s3s19s20;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29439.inp" -scrdir="/scratch/" chk=000273189.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273189 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 19 19 19 20 20 6 18 18 21 5 6 11 22 7 10 23 8 14 9 12 9 24 25 26 27 13 28 29 15 30 31 16 17 16 32 33 34 35 36 18 37 38 20 19 39 40 21 41 42 21 43 1.4683 1.3734 1.2095 1.2136 1.5524 1.5453 1.5394 1.1201 1.5163 1.5443 1.123 1.5359 1.5299 1.5025 1.3494 1.5277 1.1108 1.107 1.1152 1.1122 1.531 1.1092 1.1066 1.5265 1.1081 1.1105 1.4776 1.5078 1.5029 1.1085 1.1113 1.0966 1.1001 1.0943 1.5065 1.1141 1.1129 1.3451 1.5295 1.112 1.1121 1.5191 1.1087 1.1103 1.4763 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 6 6 11 4 4 4 7 7 10 1 1 1 4 4 8 5 5 9 6 6 6 9 9 24 7 7 7 8 8 26 5 5 5 13 13 28 4 4 4 15 15 30 7 7 16 10 10 10 16 16 32 6 6 6 34 34 35 11 11 11 18 18 37 12 12 13 12 12 12 19 19 39 1 1 2 17 17 17 21 21 41 16 16 21 3 3 19 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 18 6 11 22 11 22 22 7 10 23 10 23 23 4 8 14 8 14 14 9 12 12 9 24 25 24 25 25 8 26 27 26 27 27 13 28 29 28 29 29 15 30 31 30 31 31 16 17 17 16 32 33 32 33 33 34 35 36 35 36 36 18 37 38 37 38 38 13 20 20 19 39 40 39 40 40 2 15 15 21 41 42 41 42 42 21 43 43 19 20 20 122.8403 113.8209 111.2306 107.5722 108.4078 106.9145 108.7001 112.6507 108.8692 108.4942 112.5058 105.7105 108.4226 111.338 102.8115 105.7548 113.0581 112.5172 110.7013 114.2139 123.0284 122.5696 111.8077 109.1035 109.5971 109.3303 110.411 106.4368 111.9487 108.8691 111.5764 109.2937 109.4156 105.5144 111.9896 110.0343 109.8375 108.964 109.7756 106.0626 112.3597 110.4694 109.2324 109.6308 109.7602 105.1356 121.8516 123.7748 114.3479 109.5508 110.1354 110.7701 111.6987 109.1666 105.4622 112.232 110.4195 112.2652 106.094 107.8527 107.6789 115.5541 110.4204 110.3183 107.2685 108.3339 104.3018 115.3697 122.2373 122.388 111.8769 111.1462 108.6915 109.4813 109.7811 105.669 114.9548 120.7727 124.2157 112.4941 110.649 110.5129 109.5945 107.9669 105.3438 122.5637 122.7962 114.6401 120.9599 122.4646 116.5569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 18 18 18 6 6 6 6 6 11 11 11 22 22 22 5 5 5 11 11 11 22 22 22 5 5 5 6 6 6 22 22 22 4 4 10 10 23 23 4 4 4 7 7 7 23 23 23 1 1 1 4 4 4 14 14 14 1 1 1 4 4 4 8 8 8 5 5 5 12 12 12 5 5 9 9 6 6 6 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 7 7 17 17 7 7 7 16 16 16 10 10 32 32 33 33 11 11 37 37 38 38 12 12 13 13 12 12 12 39 39 39 40 40 40 17 17 41 41 42 42 16 16 43 43 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 6 6 6 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 4 8 14 2 15 7 10 23 7 10 23 7 10 23 1 8 14 1 8 14 1 8 14 15 30 31 15 30 31 15 30 31 9 12 9 12 9 12 13 28 29 13 28 29 13 28 29 9 24 25 9 24 25 9 24 25 34 35 36 34 35 36 34 35 36 8 26 27 8 26 27 16 17 16 17 7 26 27 7 26 27 7 26 27 16 32 33 16 32 33 16 32 33 18 37 38 18 37 38 18 37 38 13 20 13 20 19 39 40 19 39 40 12 20 12 20 12 20 1 2 1 2 1 2 21 43 21 43 21 41 42 21 41 42 21 41 42 3 20 3 20 3 20 3 19 3 19 -33.334 -154.6702 89.1731 -172.5316 10.0978 -44.6847 -170.2017 71.9925 -167.4929 66.99 -50.8157 73.5717 -51.9454 -169.7511 -68.9779 46.1742 172.4992 55.3634 170.5154 -63.1596 172.389 -72.459 53.866 68.726 -54.0462 -169.2223 -57.1437 -179.9159 64.9081 -173.0164 64.2114 -50.9646 49.354 -135.5182 172.8739 -11.9983 -68.9687 106.159 166.2949 44.9428 -71.4574 40.6935 -80.6585 162.9412 -75.8541 162.7939 46.3936 69.2333 -51.8237 -168.0022 -50.923 -171.98 71.8415 -178.2093 60.7337 -55.4449 -68.1005 50.0459 170.2162 53.6506 171.797 -68.0326 -178.7662 -60.6198 59.5506 -54.844 66.0995 -177.8524 130.0032 -109.0534 6.9947 0.5833 -177.4669 175.3094 -2.7408 54.8824 -65.8149 179.1059 175.8077 55.1105 -59.9687 -67.4175 171.8852 56.806 -58.0982 178.6657 62.3862 63.8685 -59.3676 -175.6471 179.6188 56.3827 -59.8968 34.9546 -86.9908 158.2417 158.1979 36.2526 -78.5149 -86.797 151.2576 36.4901 -18.8326 161.9624 159.3885 -19.8165 -136.6212 -13.8944 101.9903 45.1966 167.9235 -76.1919 46.7893 -134.007 169.0972 -11.6991 -74.6659 104.5378 -10.4491 172.4339 113.167 -63.95 -134.7756 48.1074 -1.155 178.8227 179.6957 -0.3266 -50.5316 -173.4844 70.2255 -174.2004 62.8468 -53.4433 70.2259 -52.7268 -169.0169 -150.7786 30.7488 -27.2364 154.2909 87.0131 -91.4596 176.7117 -4.8407 -3.2677 175.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 13082 LenP2D= 42437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.22D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00392 0.00531 0.00612 0.00664 0.00678 0.00734 0.00912 0.00926 0.01060 0.01344 0.01491 0.01591 0.01736 0.02033 0.02253 0.02764 0.02899 0.03070 0.03221 0.03425 0.03570 0.03732 0.03912 0.04211 0.04329 0.04486 0.04613 0.04741 0.04986 0.04997 0.05161 0.05338 0.05430 0.05523 0.05696 0.05753 0.05972 0.06078 0.06150 0.06308 0.06631 0.07894 0.08153 0.08165 0.08209 0.08305 0.08605 0.08961 0.09029 0.09260 0.09352 0.09427 0.09879 0.10204 0.10612 0.11200 0.11638 0.11986 0.12552 0.14106 0.15674 0.15968 0.16047 0.16202 0.16787 0.17093 0.17823 0.18858 0.19695 0.20245 0.21529 0.22932 0.23838 0.24331 0.25035 0.25734 0.25913 0.26873 0.27349 0.27786 0.28159 0.28351 0.28599 0.29034 0.29377 0.29453 0.29694 0.29981 0.30781 0.31040 0.31241 0.31507 0.31629 0.31870 0.32017 0.32130 0.32242 0.32357 0.32379 0.32404 0.32468 0.32544 0.32592 0.32673 0.32701 0.32759 0.32849 0.32864 0.32940 0.33108 0.33300 0.33698 0.33970 0.34289 0.34385 0.35037 0.35541 0.49049 0.53522 0.56647 0.87077 1.00746 RFO step: Lambda=-1.47176150D-06. 1 2 3 0.00149112 0.00000317 0.00000000 0.00000768 0.00000732 0.00000732 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 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 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 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-2.95304 -0.86760 -2.99242 1.25976 -3.09409 1.06427 -0.96673 -0.99887 1.08472 -3.11375 1.11465 -3.08495 -1.00024 -2.95358 -0.86999 1.21472 -0.98241 1.08108 3.13445 2.18375 -2.03595 0.01742 -0.16193 3.06890 2.95267 -0.09969 0.94192 -1.13178 3.13421 3.05021 0.97651 -1.04068 -1.16678 3.04270 1.02551 -1.00474 3.13569 1.08239 1.10563 -1.03712 -3.09042 -3.14079 0.99964 -1.05366 0.63272 -1.46121 2.78163 2.77987 0.68593 -1.35441 -1.48091 2.70834 0.66800 -0.22558 2.97915 2.83479 -0.24367 -2.47747 -0.33988 1.71551 0.74874 2.88633 -1.34146 0.80034 -2.40415 2.94214 -0.26235 -1.28629 1.79239 -0.24167 2.97817 1.90382 -1.15952 -2.43292 0.78692 -0.12819 3.05084 3.07978 -0.02438 -0.90149 -3.03291 1.18447 -3.06487 1.08689 -0.97891 1.19455 -0.93687 -3.00268 -2.62409 0.55795 -0.46518 2.71686 1.55034 -1.55081 3.13907 -0.04318 -0.03841 3.06253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000042 0.007942 0.001491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.779579e-06 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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 19 19 19 20 20 6 18 18 21 5 6 11 22 7 10 23 8 14 9 12 9 24 25 26 27 13 28 29 15 30 31 16 17 16 32 33 34 35 36 18 37 38 20 19 39 40 21 41 42 21 43 1.5223 1.4016 1.2478 1.2711 1.574 1.5527 1.5486 1.1098 1.5313 1.5497 1.1134 1.5396 1.5424 1.5151 1.3807 1.5454 1.1053 1.1077 1.1099 1.1016 1.5432 1.1087 1.1055 1.5458 1.1037 1.1045 1.4753 1.5274 1.5149 1.1046 1.1101 1.1026 1.1035 1.1055 1.5337 1.1079 1.1044 1.3804 1.5489 1.103 1.11 1.5318 1.1039 1.1098 1.4717 1.0969 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 5 6 6 11 4 4 4 7 7 10 1 1 1 4 4 8 5 5 9 6 6 6 9 9 24 7 7 7 8 8 26 5 5 5 13 13 28 4 4 4 15 15 30 7 7 16 10 10 10 16 16 32 6 6 6 34 34 35 11 11 11 18 18 37 12 12 13 12 12 12 19 19 39 1 1 2 17 17 17 21 21 41 16 16 21 3 3 19 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 18 6 11 22 11 22 22 7 10 23 10 23 23 4 8 14 8 14 14 9 12 12 9 24 25 24 25 25 8 26 27 26 27 27 13 28 29 28 29 29 15 30 31 30 31 31 16 17 17 16 32 33 32 33 33 34 35 36 35 36 36 18 37 38 37 38 38 13 20 20 19 39 40 39 40 40 2 15 15 21 41 42 41 42 42 21 43 43 19 20 20 122.0913 113.6691 112.1013 106.8559 108.8746 106.396 108.6642 111.0653 109.9556 107.4112 113.1996 106.3754 108.5798 109.807 103.858 106.6419 112.3863 113.5887 109.9528 112.901 123.0339 124.0484 112.6597 108.2611 108.167 109.9067 110.0553 107.64 111.9613 108.3592 112.4524 107.3604 109.766 106.6614 111.8014 109.3417 110.2474 108.8545 109.3705 107.1007 111.3587 110.8575 109.1377 109.6121 109.939 105.7834 120.6359 124.317 114.8687 109.938 110.71 109.0505 110.8098 109.1234 107.1394 112.2952 109.5643 110.5732 107.4959 108.3696 108.4197 116.719 110.6576 111.5387 105.0165 106.7902 105.3214 116.4263 121.9147 121.5572 111.6488 111.7069 108.9999 109.0998 108.4221 106.7937 118.2654 119.2842 122.3353 112.3705 111.3946 109.7257 108.5912 107.4904 107.0533 122.9663 120.7182 116.2825 121.717 122.1838 116.0519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 18 18 18 6 6 6 6 6 11 11 11 22 22 22 5 5 5 11 11 11 22 22 22 5 5 5 6 6 6 22 22 22 4 4 10 10 23 23 4 4 4 7 7 7 23 23 23 1 1 1 4 4 4 14 14 14 1 1 1 4 4 4 8 8 8 5 5 5 12 12 12 5 5 9 9 6 6 6 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 7 7 17 17 7 7 7 16 16 16 10 10 32 32 33 33 11 11 37 37 38 38 12 12 13 13 12 12 12 39 39 39 40 40 40 17 17 41 41 42 42 16 16 43 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 6 6 6 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 4 8 14 2 15 7 10 23 7 10 23 7 10 23 1 8 14 1 8 14 1 8 14 15 30 31 15 30 31 15 30 31 9 12 9 12 9 12 13 28 29 13 28 29 13 28 29 9 24 25 9 24 25 9 24 25 34 35 36 34 35 36 34 35 36 8 26 27 8 26 27 16 17 16 17 7 26 27 7 26 27 7 26 27 16 32 33 16 32 33 16 32 33 18 37 38 18 37 38 18 37 38 13 20 13 20 19 39 40 19 39 40 12 20 12 20 12 20 1 2 1 2 1 2 21 43 21 43 21 41 42 21 41 42 21 41 42 3 20 3 20 3 20 3 19 3 -37.6816 -158.065 85.794 -169.1149 14.693 -49.274 -175.3577 66.6651 -173.2759 60.6404 -57.3368 67.7807 -58.3029 -176.2801 -67.1858 47.8808 173.5119 58.5467 173.6134 -60.7556 175.492 -69.4413 56.1897 67.7083 -54.6138 -170.7382 -58.9291 178.7488 62.6245 -174.4193 63.2586 -52.8657 53.411 -128.0204 177.6739 -3.7576 -63.1657 115.4028 161.983 41.3668 -76.1264 37.1175 -83.4987 159.0081 -80.7656 158.6183 41.1251 68.9207 -52.8346 -169.202 -49.7039 -171.4593 72.1734 -177.2901 60.9546 -55.4128 -57.2719 62.1052 -178.451 63.8214 -176.8015 -57.3577 -169.2632 -49.8861 69.5577 -56.277 61.9393 179.5854 125.1714 -116.6123 1.0338 -9.285 175.8228 169.1234 -5.7688 53.9656 -64.8431 179.5911 174.7841 55.9753 -59.5904 -66.8372 174.354 58.7883 -57.5989 179.638 62.0013 63.3007 -59.4624 -177.0991 -179.9922 57.2447 -60.392 36.0707 -83.9147 159.1877 159.1085 39.123 -77.7745 -85.0155 154.9991 38.1015 -12.8715 170.7438 162.4797 -13.905 -141.9539 -19.4795 98.2934 42.8895 165.3639 -76.8632 45.8232 -137.7782 168.5275 -15.0739 -73.7326 102.666 -13.4009 170.5687 109.552 -66.4784 -138.9358 45.0338 -7.3913 174.7782 176.4084 -1.4221 -51.6937 -173.8021 67.8335 -175.6493 62.2423 -56.1222 68.399 -53.7094 -172.0738 -150.4271 32.0226 -26.7417 155.708 88.7512 -88.7991 179.9754 -2.4868 -2.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-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 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 0 264.19079999999985 AuxInfo=1/0/N:14,13,19,10,17,11,15,9,8,20,16,21,12,7,5,4,18,6,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,17.3,19.1,20.1/rA:43OO1O1CCCC3CCCCC3CCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7s8;s5;s4;s7;s10;s6;s11;s12s13;s12;s1s2s15;s17;s16;s3s19s20;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.179625 0.000000 9.005399 10.576533 0.000000 2.489003 4.079381 7.444510 0.000000 3.133604 4.463016 6.374691 1.552433 0.000000 1.468276 3.548084 8.150554 1.545340 2.595373 0.000000 3.566654 5.183107 5.455817 2.553868 1.516291 2.960416 0.000000 2.348372 4.487434 7.382382 2.570247 2.988123 1.535874 2.511434 0.000000 2.919170 4.714076 6.418687 2.971157 2.534848 2.536946 1.502501 1.527702 0.000000 4.564024 5.661762 5.902754 2.519050 1.544303 3.919999 2.544923 4.373077 3.900169 0.000000 2.883754 3.704316 8.656573 1.539429 2.551614 2.502069 3.898030 3.890396 4.330898 3.060035 0.000000 4.910373 6.452625 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4.694344 6.626915 4.933176 2.649491 4.109118 4.737774 3.930086 7.306121 6.390489 5.730575 5.983111 2.514042 2.506214 4.565209 6.080590 0.000000 5.596571 6.401629 5.470167 4.319929 2.812370 5.394311 3.101290 5.490132 4.404797 2.175294 4.890016 2.914815 1.110089 6.808477 5.138589 2.151545 4.172782 5.633240 4.931079 3.128857 4.456691 4.693338 2.799075 6.399030 5.877075 4.430099 4.974225 3.086392 2.503991 4.573897 5.937796 1.781876 0.000000 2.702450 3.944598 10.149332 2.907172 4.395836 2.210262 5.107204 3.495323 4.760226 5.392696 2.758007 6.344958 6.814998 1.102628 3.187014 7.109194 7.336737 3.032581 8.251292 8.340002 8.948788 3.188531 4.611363 3.707133 3.762525 4.931305 5.638421 5.319978 5.501289 3.754266 2.127485 7.575493 7.147176 0.000000 2.702232 4.436746 9.988255 3.532400 4.785103 2.176400 4.970537 2.679014 4.159903 6.061127 4.047952 6.177931 7.279405 1.103513 4.373558 7.244017 6.845352 3.672620 7.826456 8.427306 8.787187 3.751185 5.020004 2.440681 2.905295 4.392703 4.784200 6.042495 6.425560 5.092316 3.702823 8.178705 7.566774 1.779084 0.000000 3.437756 5.304423 9.051417 2.832115 4.267979 2.190754 4.576007 2.855273 4.259813 5.220003 3.407540 5.601259 6.510233 1.105453 4.343226 6.460491 6.379477 4.244115 7.086179 7.536869 7.912090 2.546703 4.848102 3.235109 2.582019 4.814114 4.937104 4.906820 5.646871 4.234744 2.916657 7.270525 7.035402 1.790553 1.791835 0.000000 3.130009 2.747210 9.327617 3.015109 3.048772 3.668995 4.422800 4.852605 4.820586 3.492924 2.196651 5.521486 4.630876 4.571828 1.107908 5.677320 6.930535 2.111950 8.026941 6.999502 8.140480 3.990055 2.398135 5.441171 5.601371 4.438222 5.899523 4.171385 2.902178 2.409562 3.074914 5.248599 4.449651 4.254828 5.316028 5.259612 0.000000 3.317296 2.646706 10.616446 3.497327 4.219616 3.829608 5.567011 5.286816 5.732073 4.735031 2.205121 6.771036 6.088996 4.124051 1.104366 7.043791 8.135776 2.133199 9.181966 8.359050 9.420407 4.324342 3.824594 5.720096 5.950876 5.436225 6.823275 5.107050 4.171378 2.659709 2.423577 6.657941 6.080938 3.419091 4.827054 4.846268 1.758886 0.000000 5.676941 7.643888 4.564289 4.962530 4.251475 4.923811 2.740701 3.677127 2.716518 4.981460 6.479782 2.189920 4.722126 6.021263 7.099505 3.468128 1.103001 6.767838 2.175755 3.923736 3.500190 4.846127 4.811498 4.225647 3.463707 3.546013 1.989624 5.125385 6.030660 6.842098 7.081866 5.603250 4.990909 6.987743 6.255744 5.940611 7.130056 8.180613 0.000000 6.417985 8.057098 3.855913 5.679187 4.524173 5.917019 3.140227 4.890206 3.545711 4.947428 7.053761 2.160814 4.180039 7.230832 7.507688 2.924150 1.110048 7.281184 2.172128 3.146727 2.860264 5.724270 4.875816 5.487925 4.927687 4.016522 3.013446 5.319084 5.916886 7.241895 7.848630 4.966201 4.198447 8.082914 7.563670 7.269333 7.271246 8.611157 1.776606 0.000000 8.052394 9.969326 2.599209 6.854582 6.009472 7.160957 4.681814 6.062906 5.156778 6.158831 8.290737 3.506998 5.440976 8.179548 9.102639 3.927084 2.205757 9.030782 1.103920 3.430166 2.154800 6.493737 6.694333 6.698790 5.632891 5.962737 4.530691 6.093978 7.232304 8.389079 8.896642 5.938985 5.868138 9.111925 8.530667 7.884896 9.018623 10.176077 2.548107 2.487047 0.000000 7.161803 9.171213 2.942586 5.600901 5.004554 6.049026 3.886333 5.151113 4.557057 5.069671 6.995633 2.858809 4.682820 6.922162 8.010019 3.262100 2.188895 8.105990 1.109799 3.019666 2.144717 5.045872 5.893041 5.949286 4.548248 5.534067 4.216695 4.761164 6.163716 7.054631 7.490133 5.166829 5.377830 7.806632 7.400150 6.487852 8.046612 9.031429 2.486451 3.090693 1.780129 0.000000 8.040475 9.358632 2.636350 6.196640 4.984896 7.311185 4.635699 7.028544 6.021495 4.056059 7.051504 3.494393 2.755678 8.514520 7.833931 2.157625 3.953179 8.400058 3.532256 1.096877 2.190585 5.963226 5.565888 8.022321 6.905554 6.542297 6.158899 4.074732 4.752812 6.601772 7.869295 2.429184 3.319940 9.050430 9.291169 8.329811 7.380398 8.775826 5.016271 4.118178 4.312659 3.958115 0.000000 0.7284022 0.1700082 0.1548398 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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 13046 LenP2D= 42188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.62D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 246 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.112726180056 -923.114476315891 -0.001750135835 -923.393564777012 -0.279088461121 -922.546011470851 0.847553306162 -923.490318357729 -0.944306886879 -923.566077028113 -0.075758670383 -923.568885218720 -0.002808190608 -923.568967684942 -0.000082466222 -923.569007346329 -0.000039661387 -923.569014475714 -0.000007129385 -923.569006427374 0.000008048340 -923.569010857938 -0.000004430564 -923.569007619570 0.000003238368 -923.569011541365 -0.000003921795 -923.569011658537 -0.000000117172 -923.569011661653 -0.000000003116 -923.569011661821 -0.000000000169 -923.569011661881 -0.000000000060 -923.569011661887 -0.000000000006 -923.569011662 19 9.199391197827e+02 -5.646727581341e+03 2.055506706010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.34863094e-01 4.99290932e-01 1.22707039e+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 8 8 8 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 0.006760907 -0.007517910 -0.003088562 -0.045148328 0.004371793 -0.050105228 0.081732448 0.008097439 0.012375920 0.000245418 -0.002014479 0.005615385 -0.000018669 0.005233533 -0.001407043 0.007022896 -0.009703947 0.013660929 -0.018437415 -0.001660122 -0.003462609 -0.002133783 -0.007959239 0.004345548 0.003950691 -0.008358451 -0.010953296 -0.005166912 0.005694602 -0.000371356 0.001232366 0.007813801 0.016300405 0.023766381 0.004679834 0.001162759 0.003217176 0.010950604 -0.001420317 -0.005498982 -0.003971476 0.003895226 -0.002280965 0.016117774 0.000382670 -0.027822417 -0.000362912 -0.003902581 -0.004544443 -0.012471342 -0.005269024 0.018008840 0.003135189 0.022593739 0.001474676 -0.011695470 0.000276742 0.026961208 -0.003438061 0.002370734 -0.066014249 -0.005340551 -0.008885324 -0.002940321 -0.000443227 -0.006201194 0.001741405 -0.000908910 0.004758446 -0.000841729 0.003777613 0.001588090 0.000781992 0.001883892 0.000699831 -0.000911587 -0.000416416 0.003855394 -0.006433475 0.004425867 0.001188596 0.000148018 -0.001970531 -0.000674560 0.001040051 0.000282853 -0.000944776 -0.001458535 -0.002343237 0.000046816 0.002556655 0.001083070 -0.002829415 0.000795077 -0.002506562 0.000406054 -0.002556028 -0.001733550 0.000737215 -0.002656221 0.003136224 0.001044967 0.000745678 -0.002970631 -0.002476564 0.005071668 -0.000654380 0.005203186 -0.002042617 -0.004680283 0.000608884 0.003096676 -0.003907868 -0.002723947 0.005511481 0.004733816 -0.000311227 0.001679221 0.000409441 0.001533596 0.000647333 0.003720543 0.000631585 -0.001635346 0.001841781 0.000166761 0.000353758 0.005639889 -0.000422454 0.081732448 0.012975650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.586497652941 -923.586552477429 -0.000054824488 -923.586550866993 0.000001610436 -923.586707826343 -0.000156959350 -923.586709204205 -0.000001377862 -923.586707641684 0.000001562521 -923.586711609769 -0.000003968085 -923.586711640161 -0.000000030392 -923.586711644781 -0.000000004620 -923.586711645284 -0.000000000503 -923.586711645343 -0.000000000060 -923.586711645369 -0.000000000025 -923.586711645 12 9.189683789752e+02 -5.604191497730e+03 2.034794524046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802242 -18.755523 -18.738903 -10.031721 -9.986415 -9.975559 -9.936141 -9.933699 -9.930227 -9.929984 -9.929495 -9.924692 -9.922561 -9.916202 -9.915452 -9.915135 -9.912754 -9.911458 -9.907724 -9.904813 -9.904423 -1.000809 -0.931586 -0.930228 -0.806674 -0.776524 -0.747586 -0.735047 -0.721063 -0.692695 -0.669868 -0.665814 -0.631622 -0.606282 -0.588311 -0.577833 -0.564633 -0.547243 -0.528441 -0.493801 -0.474948 -0.465326 -0.458488 -0.439432 -0.433287 -0.431580 -0.426586 -0.414760 -0.406022 -0.399922 -0.398303 -0.384818 -0.378178 -0.377215 -0.373278 -0.366771 -0.362643 -0.356365 -0.352992 -0.351363 -0.341908 -0.338106 -0.330677 -0.326164 -0.323982 -0.318634 -0.311846 -0.306279 -0.303109 -0.292556 -0.286347 -0.269184 -0.259122 -0.251409 -0.222256 -0.206198 -0.187266 -0.098498 -0.049999 -0.026780 0.029752 0.031886 0.057907 0.060687 0.071032 0.079452 0.086415 0.094570 0.097072 0.101212 0.104041 0.108424 0.116896 0.118469 0.123122 0.132546 0.134006 0.139177 0.139568 0.145487 0.151680 0.154931 0.157714 0.162270 0.166214 0.166565 0.170683 0.174139 0.178856 0.180369 0.188167 0.189263 0.196223 0.199563 0.204888 0.210252 0.212149 0.219922 0.225544 0.237941 0.243338 0.249931 0.258746 0.266450 0.274569 0.283352 0.287123 0.290158 0.295395 0.303797 0.312183 0.319331 0.324572 0.328398 0.332009 0.333113 0.336158 0.344253 0.353645 0.363387 0.370933 0.373646 0.378746 0.384984 0.389771 0.402019 0.406530 0.413090 0.419350 0.428687 0.435612 0.439731 0.446755 0.454834 0.463288 0.473273 0.477834 0.482684 0.491275 0.499743 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85924 0.94955 0.91031 1.14157 1.14311 1.12509 0.34716 0.30047 0.34153 1.13254 0.85914 0.97798 0.85679 1.03411 1.29080 1.04801 0.29208 0.44140 0.28829 1.13255 0.85914 0.97673 0.86725 1.05232 1.34642 0.96111 0.22779 0.45036 0.35821 1.17433 0.81400 0.71775 0.63074 0.86806 0.85857 0.88858 0.08015 0.01271 0.14287 1.17429 0.81392 0.71735 0.62915 0.87504 0.86813 0.88567 0.08846 0.02476 0.11450 1.17456 0.81379 0.74567 0.50694 0.82019 0.90589 0.75010 -0.01988 -0.01050 -0.05043 1.17443 0.81374 0.74766 0.46804 0.92218 0.87753 0.74997 -0.15555 -0.06979 0.17678 1.17428 0.81411 0.72386 0.64808 0.88697 0.88699 0.89505 0.13442 0.15557 0.16105 1.17420 0.81412 0.71766 0.69909 0.90612 0.89434 0.89384 0.18569 0.15575 0.16157 1.17427 0.81417 0.72022 0.65248 0.87166 0.89022 0.90152 0.10882 0.18396 0.17846 1.17425 0.81415 0.71749 0.66892 0.88127 0.90699 0.88426 0.11135 0.18725 0.14521 1.17436 0.81371 0.74344 0.49769 0.91788 0.88608 0.78737 -0.04439 -0.10288 0.22497 1.17423 0.81413 0.71858 0.70232 0.88247 0.89307 0.91112 0.16288 0.16671 0.20043 1.17422 0.81424 0.72429 0.71650 0.90549 0.92715 0.88850 0.19982 0.23237 0.17571 1.17424 0.81423 0.72618 0.63347 0.92353 0.87517 0.88864 0.20476 0.15822 0.14390 1.17447 0.81373 0.76220 0.41535 0.93530 0.90488 0.71508 -0.12783 -0.19236 0.19469 1.17424 0.81419 0.71894 0.67801 0.87479 0.89930 0.90542 0.13367 0.18076 0.17024 1.17465 0.81398 0.80328 0.27039 0.77956 0.83015 0.81775 0.09292 0.13048 0.10611 1.17426 0.81415 0.72398 0.65793 0.89072 0.88902 0.90034 0.13248 0.16453 0.17720 1.17436 0.81394 0.74602 0.61081 0.91942 0.92271 0.78278 0.08705 0.22198 0.26323 1.17464 0.81390 0.79193 0.34528 0.85859 0.92425 0.67832 0.03837 0.04355 0.17058 0.51380 0.24887 0.51339 0.23282 0.51144 0.25074 0.51162 0.27463 0.50643 0.24500 0.51615 0.25537 0.51325 0.26658 0.51665 0.26096 0.51587 0.24041 0.51611 0.25043 0.51322 0.25545 0.50892 0.26354 0.51199 0.25868 0.50819 0.24907 0.50887 0.27060 0.50730 0.23686 0.50744 0.23091 0.51597 0.26963 0.50926 0.26091 0.50910 0.24153 0.50692 0.26418 0.51149 0.23055 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 O O O 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 -0.250443 -0.221145 -0.231879 -0.187745 -0.191264 0.363676 0.295000 -0.480355 -0.602391 -0.495788 -0.491147 0.101783 -0.625946 -0.758275 -0.542344 0.404499 -0.549548 0.180724 -0.524624 -0.542300 0.160601 0.237334 0.253786 0.237824 0.213749 0.248574 0.228480 0.220167 0.222392 0.243720 0.233456 0.231329 0.227535 0.229328 0.242740 0.220536 0.255842 0.261655 0.214399 0.229834 0.249372 0.228896 0.257964 0.00000 -1.01947651e+00 2.06130306e-01 1.26350092e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5913 0.5239 3.2115 4.1597 -186.4688 -112.5629 -126.5559 -6.1286 -21.2679 -1.0313 -44.6063 29.2996 15.3066 -6.1286 -21.2679 -1.0313 -172.9076 3.2673 9.5965 6.4540 -1.7104 60.9548 22.3024 -3.7038 -1.1428 2.4987 -9649.4502 -1461.3143 -689.8339 -92.4251 -458.9613 22.2926 9.5722 23.1052 6.7094 -1328.8497 -1402.3269 -368.4759 15.7689 11.3257 2.0035 0 -923.5867116 5.885E-9 9.1E-5 -33.1636727,21.7835668,11.3801059,-4.5564965,-15.8121506,-0.766774 C01 [X(C18H22O3)] -1.0194765 0.2061303 1.2635009 @ 0.000341218 -0.000089621 -0.000107832 0.000011548 -0.000013747 -0.000255863 0.000180528 0.000048188 -0.000010490 -0.000007451 0.000053891 0.000062447 0.000037037 0.000051318 0.000042174 -0.000107593 -0.000058438 -0.000084099 0.000057432 0.000015431 -0.000021774 0.000038202 -0.000071741 0.000021723 0.000039448 -0.000056619 -0.000059796 -0.000069949 0.000033614 0.000060422 0.000034781 0.000072340 0.000052195 -0.000049032 -0.000068294 -0.000048605 0.000043175 0.000121147 0.000020302 -0.000141718 -0.000036406 0.000017833 0.000118407 0.000124301 -0.000062757 0.000009520 0.000045982 -0.000018780 -0.000056216 -0.000027335 0.000002819 -0.000505844 0.000057473 0.000550626 -0.000026575 -0.000101402 -0.000060684 0.000021620 -0.000061999 -0.000036947 -0.000163576 -0.000037882 0.000116846 -0.000015429 0.000003582 -0.000013093 0.000016050 -0.000032474 0.000006342 -0.000000825 0.000006053 -0.000017871 0.000003709 0.000043416 -0.000013091 -0.000002069 0.000023430 0.000019416 0.000038871 -0.000004292 0.000026448 0.000005974 -0.000031172 -0.000014168 -0.000007864 -0.000006432 0.000003649 -0.000012713 0.000011898 -0.000031535 0.000024158 0.000011219 -0.000062464 0.000012536 -0.000035119 0.000011119 -0.000023099 -0.000057594 0.000008996 0.000019999 -0.000047541 0.000020445 0.000017503 0.000000445 -0.000030311 0.000052632 -0.000001366 -0.000031385 0.000071068 0.000005595 0.000014034 0.000013500 -0.000026457 -0.000042234 -0.000010989 -0.000009726 -0.000020699 -0.000006184 0.000055026 0.000000802 -0.000011997 -0.000003097 -0.000028908 0.000016878 0.000056576 0.000006269 -0.000006673 0.000037828 0.000008480 264.19079999999985 AuxInfo=1/0/N:14,13,19,10,17,11,15,9,8,20,16,21,12,7,5,4,18,6,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,17.3,19.1,20.1/rA:43OO1O1CCCC3CCCCC3CCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7s8;s5;s4;s7;s10;s6;s11;s12s13;s12;s1s2s15;s17;s16;s3s19s20;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000273189 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:14,13,19,10,17,11,15,9,8,20,16,21,12,7,5,4,18,6,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,17.3,19.1,20.1/rA:43OO1O1CCCC3CCCCC3CCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7s8;s5;s4;s7;s10;s6;s11;s12s13;s12;s1s2s15;s17;s16;s3s19s20;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29555.inp" -scrdir="/scratch/" chk=000273189-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 000273189 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000544 0.000105 0.052172 0.011843 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.921463e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1726.8418882505 254 592 254 77 77 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 43 43 43 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 0 264.19079999999985 AuxInfo=1/0/N:14,13,19,10,17,11,15,9,8,20,16,21,12,7,5,4,18,6,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,17.3,19.1,20.1/rA:43OO1O1CCCC3CCCCC3CCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7s8;s5;s4;s7;s10;s6;s11;s12s13;s12;s1s2s15;s17;s16;s3s19s20;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275470 0.000000 9.211852 10.893861 0.000000 2.515922 4.169324 7.528637 0.000000 3.133730 4.550450 6.497410 1.573985 0.000000 1.522272 3.674444 8.308516 1.552659 2.617322 0.000000 3.628108 5.381476 5.599465 2.560284 1.531325 2.993747 0.000000 2.410506 4.666139 7.588068 2.569458 3.004996 1.539641 2.536814 0.000000 2.991700 4.946980 6.621414 2.979880 2.538973 2.567532 1.515147 1.545433 0.000000 4.548315 5.655767 6.006574 2.558141 1.549730 3.963047 2.572227 4.430900 3.925631 0.000000 2.934322 3.778570 8.703784 1.548570 2.590297 2.522787 3.937133 3.910173 4.383098 3.056665 0.000000 5.007996 6.708523 4.235238 3.703017 2.560527 4.292323 1.380666 3.669695 2.558203 2.907971 5.032541 0.000000 5.637683 6.705390 4.930085 3.917799 2.561120 5.143745 2.872165 5.255669 4.346721 1.543156 4.568728 2.541796 0.000000 2.457891 4.256175 9.391522 2.589687 3.996933 1.542415 4.407688 2.523944 3.917841 5.140065 3.042174 5.609250 6.446661 0.000000 2.533732 2.440592 9.600220 2.555618 3.149100 2.979928 4.472398 4.357864 4.674466 3.818762 1.545790 5.687719 5.148164 3.619569 0.000000 5.927223 7.372835 3.660568 4.257781 2.974441 5.234108 2.481648 4.923629 3.898984 2.504134 5.304520 1.475276 1.514923 6.523089 6.020871 0.000000 5.973266 7.798022 3.700905 4.966718 3.991880 5.245469 2.572344 4.228891 3.092687 4.424541 6.403095 1.527393 3.891082 6.459319 7.042636 2.530731 0.000000 1.401594 1.247768 9.903738 2.932455 3.475777 2.559067 4.398750 3.726159 4.105882 4.607938 2.621781 5.743490 5.776026 3.266983 1.533734 6.397919 6.898616 0.000000 7.247170 9.136848 2.451412 5.871117 5.006231 6.318449 3.773208 5.366233 4.467871 5.077763 7.267181 2.545141 4.415175 7.374063 8.119292 2.904268 1.548941 8.152310 0.000000 7.273325 8.752198 2.403041 5.529101 4.334335 6.502152 3.740520 6.076108 5.053564 3.694908 6.563886 2.496985 2.527677 7.717017 7.358956 1.380354 2.871991 7.775275 2.548016 0.000000 7.942604 9.635014 1.271146 6.312020 5.262975 7.064227 4.328408 6.359405 5.373935 4.894535 7.526654 2.965480 3.900943 8.191543 8.387504 2.506421 2.559602 8.645271 1.531773 1.471709 0.000000 3.449346 5.221788 7.110045 1.109842 2.173073 2.148332 2.829524 2.847726 3.389577 2.739236 2.174819 3.689747 4.046660 2.760958 3.503709 4.176005 4.854734 3.976586 5.501230 5.291138 5.953041 0.000000 2.822302 3.794397 7.204486 2.183099 1.113419 2.890908 2.132146 3.375906 2.769755 2.177370 2.782268 3.207921 2.969836 4.337633 2.745124 3.603882 4.564740 2.902114 5.748043 4.978988 5.973691 3.078523 0.000000 2.544964 4.668728 8.444461 3.504286 3.987391 2.158364 3.486432 1.105258 2.184751 5.469881 4.668150 4.584163 6.264726 2.746871 4.883877 5.911062 4.937808 3.946468 6.128592 7.041824 7.234073 3.852059 4.164380 0.000000 3.377718 5.651685 7.211341 2.894125 3.446965 2.158945 2.848999 1.107721 2.188499 4.652690 4.302404 3.695621 5.452282 2.700365 5.056831 4.927271 4.087114 4.633452 4.962743 5.928578 6.042699 2.729624 4.087352 1.786244 0.000000 2.637234 4.244811 7.344799 3.334376 2.785007 2.821520 2.141712 2.154966 1.109908 4.231106 4.490682 3.233540 4.628469 4.234881 4.403395 4.428082 3.829029 3.615785 5.308450 5.646852 6.099681 4.023335 2.551763 2.458842 3.080676 0.000000 3.947751 5.884904 6.334817 4.002568 3.508335 3.513533 2.187254 2.180214 1.101595 4.753305 5.453873 2.711883 4.922565 4.700876 5.771592 4.170949 2.649032 5.128996 4.040064 5.118584 5.152545 4.250181 3.770862 2.515521 2.513867 1.773844 0.000000 5.003321 6.303525 5.852813 2.642517 2.183836 4.118216 3.015530 4.596913 4.345530 1.108740 3.151921 3.202728 2.171746 5.055695 4.277916 2.762838 4.611817 5.159601 4.991201 3.733116 4.808156 2.369364 3.070048 5.685994 4.569583 4.864576 5.114239 0.000000 4.729706 5.408845 6.930313 2.937185 2.193052 4.376281 3.494502 5.120533 4.710831 1.105462 2.856982 3.953556 2.176003 5.464467 3.403915 3.460283 5.476524 4.453287 6.155241 4.575311 5.872502 3.292989 2.402317 6.098746 5.454437 4.827944 5.626973 1.781059 0.000000 3.950378 4.593650 8.466313 2.198466 2.805048 3.496308 4.262141 4.749513 5.021120 2.663989 1.103688 5.142443 4.167553 4.045674 2.180110 5.101352 6.599203 3.522696 7.317531 6.270260 7.357116 2.543273 3.075439 5.609572 5.040995 5.175433 6.067175 2.659330 2.210963 0.000000 3.328379 4.180852 9.390146 2.177027 3.533215 2.767627 4.731170 4.229874 5.019638 3.989795 1.104496 5.822930 5.526046 2.676009 2.184911 6.159287 7.109909 3.087135 7.892675 7.364065 8.235206 2.450254 3.821202 4.882478 4.474300 5.211372 6.045622 3.853440 3.829122 1.761019 0.000000 6.602915 7.551060 4.930203 4.725569 3.522484 6.070560 3.935553 6.270678 5.429200 2.192484 5.174337 3.472567 1.104574 7.282701 5.817182 2.168880 4.694344 6.626915 4.933176 2.649491 4.109118 4.737774 3.930086 7.306122 6.390490 5.730576 5.983112 2.514043 2.506214 4.565210 6.080591 0.000000 5.596571 6.401629 5.470166 4.319928 2.812371 5.394311 3.101290 5.490132 4.404797 2.175295 4.890016 2.914814 1.110089 6.808477 5.138589 2.151545 4.172782 5.633240 4.931079 3.128857 4.456691 4.693338 2.799076 6.399031 5.877076 4.430100 4.974225 3.086392 2.503991 4.573897 5.937797 1.781876 0.000000 2.702450 3.944598 10.149332 2.907173 4.395836 2.210263 5.107203 3.495323 4.760226 5.392696 2.758007 6.344957 6.814998 1.102628 3.187014 7.109194 7.336737 3.032581 8.251291 8.340002 8.948788 3.188531 4.611363 3.707133 3.762525 4.931305 5.638421 5.319978 5.501289 3.754265 2.127485 7.575494 7.147176 0.000000 2.702232 4.436746 9.988256 3.532400 4.785103 2.176400 4.970537 2.679014 4.159903 6.061127 4.047952 6.177932 7.279405 1.103513 4.373557 7.244018 6.845353 3.672621 7.826456 8.427306 8.787188 3.751186 5.020004 2.440681 2.905295 4.392704 4.784200 6.042496 6.425560 5.092316 3.702822 8.178706 7.566774 1.779084 0.000000 3.437756 5.304423 9.051417 2.832116 4.267979 2.190754 4.576007 2.855273 4.259813 5.220003 3.407540 5.601258 6.510233 1.105454 4.343226 6.460492 6.379478 4.244116 7.086178 7.536869 7.912090 2.546703 4.848102 3.235109 2.582019 4.814114 4.937104 4.906820 5.646871 4.234744 2.916657 7.270525 7.035402 1.790553 1.791836 0.000000 3.130009 2.747209 9.327617 3.015109 3.048773 3.668996 4.422800 4.852605 4.820586 3.492924 2.196651 5.521486 4.630876 4.571828 1.107908 5.677320 6.930535 2.111950 8.026941 6.999502 8.140480 3.990055 2.398134 5.441171 5.601372 4.438222 5.899524 4.171386 2.902179 2.409562 3.074915 5.248600 4.449652 4.254828 5.316028 5.259612 0.000000 3.317295 2.646706 10.616445 3.497326 4.219616 3.829608 5.567010 5.286816 5.732072 4.735030 2.205120 6.771035 6.088995 4.124051 1.104366 7.043791 8.135776 2.133199 9.181965 8.359049 9.420406 4.324342 3.824593 5.720095 5.950876 5.436224 6.823275 5.107050 4.171377 2.659709 2.423578 6.657941 6.080938 3.419091 4.827054 4.846268 1.758885 0.000000 5.676941 7.643887 4.564290 4.962530 4.251474 4.923811 2.740701 3.677127 2.716517 4.981460 6.479782 2.189921 4.722126 6.021263 7.099504 3.468128 1.103001 6.767837 2.175755 3.923737 3.500191 4.846127 4.811498 4.225647 3.463707 3.546012 1.989623 5.125385 6.030660 6.842098 7.081866 5.603251 4.990909 6.987742 6.255744 5.940611 7.130056 8.180612 0.000000 6.417985 8.057097 3.855914 5.679187 4.524172 5.917019 3.140227 4.890206 3.545711 4.947428 7.053761 2.160815 4.180039 7.230832 7.507687 2.924149 1.110048 7.281183 2.172128 3.146726 2.860264 5.724269 4.875816 5.487925 4.927687 4.016522 3.013446 5.319084 5.916886 7.241894 7.848631 4.966201 4.198446 8.082913 7.563671 7.269333 7.271246 8.611156 1.776607 0.000000 8.052394 9.969326 2.599209 6.854583 6.009472 7.160957 4.681815 6.062907 5.156778 6.158831 8.290738 3.506999 5.440977 8.179549 9.102639 3.927083 2.205758 9.030782 1.103920 3.430166 2.154800 6.493737 6.694334 6.698791 5.632891 5.962738 4.530691 6.093978 7.232305 8.389080 8.896643 5.938986 5.868138 9.111925 8.530668 7.884897 9.018624 10.176077 2.548108 2.487047 0.000000 7.161802 9.171213 2.942587 5.600900 5.004553 6.049025 3.886333 5.151113 4.557056 5.069671 6.995633 2.858809 4.682820 6.922162 8.010019 3.262099 2.188895 8.105990 1.109799 3.019667 2.144717 5.045871 5.893041 5.949286 4.548247 5.534068 4.216695 4.761163 6.163716 7.054631 7.490133 5.166829 5.377830 7.806631 7.400150 6.487851 8.046612 9.031428 2.486451 3.090693 1.780129 0.000000 8.040475 9.358632 2.636351 6.196640 4.984896 7.311185 4.635699 7.028545 6.021495 4.056060 7.051505 3.494394 2.755678 8.514521 7.833931 2.157625 3.953179 8.400058 3.532256 1.096877 2.190586 5.963226 5.565889 8.022321 6.905555 6.542297 6.158899 4.074732 4.752813 6.601773 7.869296 2.429183 3.319939 9.050430 9.291170 8.329811 7.380399 8.775826 5.016272 4.118178 4.312660 3.958116 0.000000 C18H22O3 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 0 264.19079999999985 AuxInfo=1/0/N:14,13,19,10,17,11,15,9,8,20,16,21,12,7,5,4,18,6,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,17.3,19.1,20.1/rA:43OO1O1CCCC3CCCCC3CCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7s8;s5;s4;s7;s10;s6;s11;s12s13;s12;s1s2s15;s17;s16;s3s19s20;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7284022 0.1700082 0.1548398 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= 14535 NPrTT= 73660 LenC2= 13046 LenP2D= 42188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.62D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.139613207839 -923.278049168467 -0.138435960628 -923.313285234538 -0.035236066071 -922.805221226077 0.508064008460 -923.552174219956 -0.746952993878 -923.579633138357 -0.027458918401 -923.585896721912 -0.006263583555 -923.586492946333 -0.000596224420 -923.586547741101 -0.000054794768 -923.586558012142 -0.000010271041 -923.586710965918 -0.000152953776 -923.586711273655 -0.000000307737 -923.586711312542 -0.000000038887 -923.586711798295 -0.000000485753 -923.586711862242 -0.000000063947 -923.586711863861 -0.000000001618 -923.586711864163 -0.000000000302 -923.586711864221 -0.000000000058 -923.586711864170 0.000000000050 -923.586711864 19 9.189684083563e+02 -5.604191624672e+03 2.034794616201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713461. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 8.36D+02 2.49D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 3.63D+02 2.78D+00. 129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.14D+00 6.71D-02. 129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 5.63D-04 1.55D-03. 74 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 4.12D-08 1.31D-05. 4 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 3.59D-12 9.85D-08. 1 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.87D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 595 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.932 0.277 180.452 12.117 -1.214 143.111 587.300 13.729 302.472 61.707 -2.661 264.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4861.500S 2018-03-13T17:03:19.000+01:00 -18.80224 -18.75552 -18.73890 -10.03172 -9.98642 -9.97556 -9.93613 -9.93370 -9.93023 -9.92998 -9.92950 -9.92469 -9.92256 -9.91620 -9.91545 -9.91514 -9.91275 -9.91146 -9.90773 -9.90481 -9.90442 -1.00081 -0.93159 -0.93023 -0.80667 -0.77652 -0.74759 -0.73505 -0.72106 -0.69269 -0.66987 -0.66581 -0.63162 -0.60628 -0.58831 -0.57783 -0.56463 -0.54724 -0.52844 -0.49380 -0.47495 -0.46532 -0.45849 -0.43943 -0.43329 -0.43158 -0.42659 -0.41476 -0.40602 -0.39992 -0.39830 -0.38482 -0.37818 -0.37721 -0.37328 -0.36677 -0.36264 -0.35636 -0.35299 -0.35136 -0.34191 -0.33810 -0.33068 -0.32616 -0.32398 -0.31863 -0.31185 -0.30628 -0.30311 -0.29256 -0.28635 -0.26918 -0.25912 -0.25141 -0.22226 -0.20619 -0.18726 -0.09849 -0.05000 -0.02678 0.02975 0.03189 0.05791 0.06068 0.07103 0.07945 0.08641 0.09457 0.09708 0.10121 0.10404 0.10842 0.11689 0.11847 0.12312 0.13255 0.13401 0.13918 0.13957 0.14549 0.15168 0.15493 0.15772 0.16227 0.16622 0.16657 0.17068 0.17414 0.17886 0.18037 0.18817 0.18927 0.19622 0.19957 0.20489 0.21025 0.21215 0.21992 0.22555 0.23794 0.24334 0.24993 0.25875 0.26646 0.27458 0.28335 0.28713 0.29016 0.29540 0.30380 0.31219 0.31933 0.32457 0.32840 0.33201 0.33312 0.33616 0.34426 0.35365 0.36339 0.37094 0.37365 0.37875 0.38499 0.38978 0.40202 0.40653 0.41310 0.41935 0.42868 0.43562 0.43973 0.44676 0.45484 0.46329 0.47327 0.47784 0.48268 0.49128 0.49974 0.50959 0.51398 0.52071 0.52932 0.53655 0.54598 0.55302 0.56313 0.57192 0.58055 0.58383 0.60936 0.61794 0.63382 0.66321 0.68438 0.69240 0.72281 0.73481 0.76062 0.77384 0.79721 0.80554 0.81880 0.82880 0.84132 0.85068 0.87295 0.87792 0.88148 0.89775 0.91095 0.91961 0.93043 0.93911 0.95304 0.95461 0.97784 0.98645 1.00606 1.01050 1.02849 1.05283 1.06413 1.06882 1.08329 1.09540 1.11137 1.11796 1.12469 1.14336 1.15461 1.16607 1.17343 1.17870 1.21709 1.22768 1.23744 1.24318 1.26566 1.28249 1.30402 1.32413 1.34812 1.37372 1.38076 1.40745 1.43793 1.46438 1.57456 1.65476 1.69294 1.79940 22.34534 22.40477 22.48049 22.52309 22.56603 22.58734 22.60160 22.60824 22.62505 22.62917 22.65944 22.66016 22.66399 22.67227 22.68600 22.71990 22.73641 22.81459 41.51201 41.56329 41.58146 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 O O O 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 -0.250427 -0.221147 -0.231881 -0.187522 -0.191369 0.363451 0.295038 -0.480268 -0.602350 -0.495894 -0.491179 0.101777 -0.625842 -0.758244 -0.542360 0.404577 -0.549574 0.180725 -0.524615 -0.542313 0.160597 0.237281 0.253807 0.237832 0.213746 0.248543 0.228465 0.220174 0.222404 0.243722 0.233468 0.231307 0.227499 0.229324 0.242738 0.220539 0.255846 0.261657 0.214402 0.229833 0.249373 0.228894 0.257966 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 O O O C C C C C C C C C C C C C C C C C C -0.250427 -0.221147 -0.231881 0.049759 0.062437 0.363451 0.295038 -0.028690 -0.125341 -0.053316 -0.013989 0.101777 -0.167035 -0.065643 -0.024856 0.404577 -0.105339 0.180725 -0.046349 -0.284348 0.160597 0.00000 -1.03706114e+00 1.73003209e-01 1.25421705e+00 2.98931591e+02 2.77297180e-01 1.80452109e+02 1.21167323e+01 -1.21422767e+00 1.43110667e+02 -8.2046 -0.0005 0.0003 0.0007 11.9768 16.6261 27.2867 49.4104 57.2874 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7460 49.3621 57.2394 78.5368 110.0489 132.0954 146.5127 176.0673 184.2427 214.4152 229.4454 272.8792 276.8500 286.1523 328.8913 349.0966 357.9335 382.2374 399.5221 423.7472 437.9338 458.7644 468.8655 473.8792 487.5766 508.4500 519.5006 526.5545 551.6359 589.4352 602.6818 634.7975 653.4206 687.9466 706.2286 738.7701 775.2907 791.9368 826.0330 844.4575 859.1253 868.3518 874.0048 894.3196 910.4856 941.5646 954.8292 963.5917 970.9592 1000.2611 1005.6175 1023.9789 1029.0593 1033.7120 1057.0419 1066.8249 1088.7086 1105.4677 1126.3935 1133.5526 1149.2789 1156.0886 1164.3669 1176.5915 1186.3119 1195.4546 1201.6050 1210.3692 1218.9718 1233.6577 1240.8061 1254.6415 1273.9070 1275.4084 1290.8573 1298.4078 1307.0169 1320.1900 1325.4769 1328.3682 1336.8798 1345.3310 1351.6437 1355.0283 1360.5319 1388.7204 1392.6612 1442.1430 1448.8719 1449.6234 1457.9929 1459.5369 1462.6531 1463.4416 1469.3021 1473.6917 1506.4992 1573.2470 1600.4483 1623.4997 1648.8913 2928.5193 2965.7809 2967.5796 2973.2383 2976.9294 2979.2695 2981.2265 2989.1068 2994.1319 2997.1035 3020.9452 3042.9410 3051.2378 3057.6064 3057.9606 3060.3017 3068.1701 3070.2173 3078.3912 3088.4507 3098.1996 3132.2617 6.7912 5.3918 5.4562 4.2274 3.3380 3.0591 3.4243 2.2775 1.2140 3.3624 2.4795 3.2302 2.5849 3.0817 2.6560 2.4664 5.2179 2.6399 3.5381 3.0257 4.0372 3.8693 3.6128 3.1724 4.0246 4.1993 3.0281 3.0664 3.3020 2.7291 3.8767 3.9077 3.1985 3.2296 3.3116 2.6792 2.3633 2.3007 2.1421 2.5859 2.7009 2.8175 2.2931 1.4788 2.3145 2.0681 2.0617 2.2107 1.8756 2.0491 2.2087 2.2095 1.9299 2.0676 2.2177 2.4681 2.2391 1.7932 3.1508 2.2046 1.4784 1.4700 1.7634 1.7057 1.8827 1.9864 1.4589 1.5450 1.4104 1.7214 1.3353 1.5121 1.6775 1.7220 1.4710 1.3937 1.5938 1.3805 1.5824 1.3989 1.6549 1.5486 1.4268 1.4693 1.5782 1.2265 3.7027 1.0885 1.0841 1.0731 1.0919 1.0912 1.0809 1.0726 1.0949 1.0612 1.0725 10.1953 7.3709 8.6670 12.1650 1.0803 1.0665 1.0688 1.0686 1.0625 1.0636 1.0793 1.0428 1.0557 1.0651 1.0638 1.0998 1.0969 1.1002 1.0952 1.0938 1.0962 1.1004 1.0908 1.0986 1.0992 1.0915 0.0029 0.0077 0.0105 0.0154 0.0238 0.0315 0.0433 0.0416 0.0243 0.0911 0.0769 0.1417 0.1167 0.1487 0.1693 0.1771 0.3939 0.2273 0.3327 0.3201 0.4562 0.4798 0.4679 0.4197 0.5637 0.6396 0.4815 0.5009 0.5920 0.5587 0.8296 0.9278 0.8046 0.9005 0.9731 0.8615 0.8369 0.8501 0.8612 1.0865 1.1746 1.2517 1.0320 0.6969 1.1305 1.0803 1.1075 1.2094 1.0418 1.2079 1.3160 1.3650 1.2041 1.3017 1.4599 1.6550 1.5637 1.2911 2.3553 1.6691 1.1505 1.1576 1.4086 1.3913 1.5611 1.6725 1.2411 1.3336 1.2348 1.5436 1.2112 1.4024 1.6039 1.6504 1.4442 1.3844 1.6042 1.4177 1.6380 1.4544 1.7427 1.6514 1.5358 1.5895 1.7212 1.3936 4.2312 1.3338 1.3408 1.3287 1.3675 1.3696 1.3624 1.3535 1.3926 1.3579 1.4341 14.8677 11.1239 13.4593 19.4870 5.4587 5.5271 5.5455 5.5660 5.5478 5.5622 5.6519 5.4895 5.5762 5.6370 5.7199 5.9999 6.0168 6.0601 6.0338 6.0356 6.0797 6.1112 6.0903 6.1741 6.2164 6.3096 5.7526 3.0355 0.7367 3.9369 5.1255 0.1567 0.7706 2.1120 0.1626 1.9091 0.1831 0.9041 1.9379 2.9624 1.7754 1.9768 7.5094 4.3172 3.9328 1.7250 3.0554 1.6763 1.9953 0.3962 1.1938 8.6267 1.4456 5.5598 1.0357 0.7769 4.0677 0.9202 0.3727 5.5312 25.0792 1.5466 3.9506 4.8594 9.3560 0.6296 30.4688 7.0137 10.7565 12.3934 41.1839 2.1048 26.4451 34.9758 7.9990 5.1145 14.6689 46.1091 4.2407 6.2252 81.6737 15.5906 0.6702 2.5115 18.1348 40.0608 49.1208 10.0788 29.5364 34.4343 5.6838 54.1230 16.0843 25.2672 21.8604 29.2781 6.0731 21.3579 27.4465 23.1736 1.4413 4.2019 7.7480 0.3172 4.2283 1.9304 15.0446 5.3549 2.3467 0.4376 4.4700 26.0858 14.0570 11.5472 3.3815 17.5372 11.6557 0.4124 3.5976 20.0082 22.1976 4.9184 23.9120 165.9982 332.2284 32.8007 338.4138 11.6496 15.5522 17.4170 8.5834 28.5350 22.4823 15.3640 1.8828 48.2930 10.2277 40.1561 35.5002 28.0767 17.4919 19.5755 21.4963 21.0943 29.4127 33.4000 31.4642 23.1989 6.7698 8 8 8 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 -0.03 -0.01 0.04 -0.19 -0.06 0.21 -0.07 -0.07 0.31 0.07 0.02 -0.07 0.01 0.04 -0.12 0.07 0.01 -0.03 0.01 0.04 -0.14 0.06 0.02 -0.11 -0.01 0.05 -0.15 0.01 0.05 -0.16 0.07 0.01 -0.01 0.01 0.02 -0.10 0.04 0.02 -0.12 0.17 -0.02 0.04 0.00 -0.01 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