Gaussian 09 GINC-KIMIK2019 CBGUSER 000187525 EM64L-G09RevD.01 12-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 387.1282999999997 0 1 AuxInfo=1/0/N:26,15,18,25,14,10,20,11,13,27,24,16,17,12,23,7,22,21,19,8,9,2,1,6,3,5,4/CRV:7.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:51ClClO1OO1O1CCCCCC3CCCC3C3CC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s8;s9;s10;s8;s3s11s13;s12s14;s9;s4s5s9;s12;s1s17;s21;s2s20s22;s22;s4;s24;s6s24;s7;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s18;s18;s18;s20;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8511.inp" -scrdir="/scratch/" chk=000187525.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 000187525 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 17 18 18 18 20 20 21 22 22 24 24 24 25 25 25 26 26 26 27 21 23 16 19 25 19 27 8 9 10 28 11 12 15 13 18 19 14 29 30 16 31 32 17 20 16 33 34 17 35 36 37 38 39 21 40 41 42 23 43 22 23 24 26 27 44 45 46 47 48 49 50 51 1.7269 1.7262 1.2083 1.3791 1.4531 1.2065 1.2078 1.5604 1.5564 1.5345 1.1264 1.5474 1.5332 1.5359 1.5404 1.529 1.5472 1.5316 1.1089 1.1092 1.5113 1.1091 1.1112 1.4087 1.4024 1.5116 1.1109 1.1151 1.5025 1.1136 1.1138 1.0975 1.0969 1.1008 1.4086 1.0985 1.1018 1.0979 1.3922 1.0935 1.4021 1.4042 1.5065 1.5291 1.5369 1.127 1.0952 1.0947 1.0942 1.0988 1.0958 1.0979 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 19 8 8 8 9 9 10 7 7 7 11 11 12 7 7 7 13 13 18 7 7 7 14 14 29 8 8 8 16 16 31 8 8 17 9 9 9 16 16 33 10 10 10 17 17 35 8 8 8 37 37 38 3 3 11 12 12 14 9 9 9 40 40 41 4 4 5 12 12 23 1 1 17 21 21 23 2 2 20 22 22 22 26 26 27 4 4 4 45 45 46 24 24 24 48 48 49 6 6 24 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 25 9 10 28 10 28 28 11 12 15 12 15 15 13 18 19 18 19 19 14 29 30 29 30 30 16 31 32 31 32 32 17 20 20 16 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 11 13 13 14 21 21 40 41 42 41 42 42 5 9 9 23 43 43 17 22 22 23 24 24 20 22 22 26 27 44 27 44 44 45 46 47 46 47 47 48 49 50 49 50 50 24 51 51 116.9133 114.7816 109.1982 106.0978 112.7922 105.6527 107.8181 108.1623 108.2767 114.0231 110.3737 109.4691 106.517 110.4884 114.7831 106.0194 110.1855 108.6812 106.3627 110.2167 111.2416 110.321 109.5982 110.0977 105.2594 111.8806 110.45 110.5698 109.2456 109.1431 105.3325 121.3918 119.4257 119.1368 112.6076 110.5176 110.6602 109.7287 108.4113 104.5912 114.1836 109.7803 108.7015 108.7787 109.8073 105.2074 111.5542 111.5922 111.8869 106.9369 107.5082 107.0852 122.2789 122.0505 115.6229 122.7932 118.7475 118.4545 112.0153 111.343 111.8727 107.793 106.415 107.1114 121.2294 110.0239 128.713 120.3031 120.3523 119.3424 117.808 118.9559 123.2295 115.9863 122.3399 121.6573 118.1284 119.319 122.5525 109.9308 112.1881 109.926 111.3071 108.6948 104.6212 110.2323 102.7544 108.7585 112.08 110.6699 112.032 110.7901 111.7822 111.7944 107.119 107.1738 107.944 121.9188 122.4268 115.5968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D148 D149 D150 D151 D152 25 25 19 19 19 9 9 9 10 10 10 28 28 28 8 8 8 10 10 10 28 28 28 8 8 8 9 9 9 28 28 28 7 7 7 12 12 12 15 15 15 7 7 11 11 15 15 7 7 7 11 11 11 12 12 12 7 7 7 18 18 18 19 19 19 7 7 7 13 13 13 19 19 19 7 7 13 13 18 18 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 8 8 20 20 8 8 17 17 9 9 33 33 34 34 10 10 35 35 36 36 12 12 14 14 12 12 43 43 1 1 17 17 21 21 24 24 21 21 21 23 23 23 22 22 22 27 27 27 44 44 44 22 22 26 26 44 44 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 19 19 25 25 25 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 20 20 20 20 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 5 9 45 46 47 11 12 15 11 12 15 11 12 15 13 18 19 13 18 19 13 18 19 14 29 30 14 29 30 14 29 30 16 31 32 16 31 32 16 31 32 17 20 17 20 17 20 37 38 39 37 38 39 37 38 39 16 33 34 16 33 34 16 33 34 40 41 42 40 41 42 40 41 42 4 5 4 5 4 5 17 35 36 17 35 36 17 35 36 3 13 3 13 3 13 14 21 14 21 23 43 23 43 3 11 3 11 3 11 12 21 12 21 12 21 1 22 1 22 2 22 2 22 23 24 23 24 2 20 2 20 26 27 44 26 27 44 48 49 50 48 49 50 48 49 50 6 51 6 51 6 51 1.6236 179.6878 -48.4988 -168.1147 72.9995 -54.9622 -174.5798 67.0607 177.2626 57.645 -60.7145 61.3036 -58.314 -176.6734 52.4289 -72.8984 170.0115 178.3637 53.0363 -64.0538 -64.092 170.5807 53.4905 -65.6377 172.5833 56.1559 165.4778 43.6989 -72.7286 49.2168 -72.5621 171.0104 53.7388 -68.1892 175.6201 172.027 50.099 -66.0916 -71.0398 167.0321 50.8415 -26.5856 155.8936 -144.8037 37.6754 96.4475 -81.0734 59.0187 178.5693 -61.4636 -179.6804 -60.1299 59.8373 -60.3412 59.2093 179.1764 -47.8229 -170.9343 73.6879 80.0668 -43.0446 -158.4224 -163.7559 73.1327 -42.2451 -58.848 61.9409 -178.24 175.6668 -63.5443 56.2747 58.0464 178.8354 -61.3456 -79.2684 98.6101 39.5142 -142.6073 158.1278 -23.9937 38.9735 -83.473 161.9422 161.7216 39.2751 -75.3097 -82.9524 154.6011 40.0163 128.0832 -54.3816 -109.3003 68.2349 5.3865 -177.0783 1.6691 -179.1399 179.197 -1.612 178.378 -1.0875 0.8008 -178.6646 -131.5799 50.8787 -8.029 174.4296 105.6393 -71.9021 -7.5033 173.3034 115.4886 -63.7047 -129.8696 50.9372 -176.6253 2.4246 2.6012 -178.3489 179.1913 -0.6929 -1.3379 178.778 176.802 -1.7421 -2.2375 179.2184 -178.5349 1.3479 0.0199 179.9028 95.1336 -140.4423 -24.4772 -83.3289 41.0953 157.0603 -57.9687 -177.361 61.5009 177.0991 57.7069 -63.4313 62.3898 -57.0024 -178.1406 57.6702 -125.027 -178.6722 -1.3693 -61.4588 115.844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 23871 NPrTT= 118978 LenC2= 19971 LenP2D= 60979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.01D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00137 0.00233 0.00331 0.00378 0.00443 0.00521 0.00733 0.00764 0.00821 0.00994 0.01083 0.01259 0.01523 0.01561 0.01697 0.01996 0.02023 0.02051 0.02104 0.02123 0.02235 0.02943 0.03130 0.03611 0.03768 0.03792 0.04472 0.04476 0.04562 0.04723 0.04910 0.04936 0.04998 0.05229 0.05320 0.05380 0.05421 0.05475 0.05610 0.05643 0.05682 0.05717 0.05793 0.05928 0.06124 0.06469 0.06546 0.06712 0.07244 0.07932 0.08405 0.09015 0.09108 0.09257 0.09634 0.09876 0.10169 0.10610 0.11684 0.13096 0.13930 0.14950 0.15709 0.15806 0.15897 0.15975 0.15993 0.16000 0.16006 0.16008 0.16024 0.16039 0.16066 0.16114 0.16165 0.16237 0.17130 0.18294 0.18865 0.19766 0.20648 0.21050 0.21785 0.22071 0.23678 0.24378 0.24671 0.24896 0.24925 0.25045 0.25194 0.25351 0.26011 0.26368 0.26651 0.27501 0.27716 0.27906 0.28477 0.28663 0.28980 0.29137 0.29442 0.29828 0.30409 0.30685 0.30761 0.31001 0.31242 0.31696 0.32041 0.32201 0.32222 0.32379 0.32513 0.32590 0.32679 0.32709 0.32776 0.32816 0.33521 0.33591 0.33823 0.33852 0.33895 0.33946 0.33968 0.34029 0.34155 0.34224 0.34277 0.34326 0.34417 0.34674 0.37712 0.38089 0.40320 0.42268 0.44085 0.46230 0.47021 0.49589 0.51842 0.87822 1.00992 1.01450 RFO step: Lambda=-1.00759593D-07. 1 2 3 0.00113977 0.00000132 0.00000000 0.00000120 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 D148 D149 D150 D151 D152 3.48483 3.46120 2.38028 2.64715 2.80356 2.36378 2.36218 2.96992 2.98234 2.91665 2.09981 2.96550 2.93200 2.95054 2.96924 2.92769 2.92590 2.91176 2.09060 2.08850 2.88511 2.09605 2.08412 2.69547 2.67610 2.87804 2.08552 2.09283 2.87717 2.09647 2.08874 2.08436 2.08714 2.08219 2.68050 2.08305 2.08036 2.08426 2.64443 2.06454 2.67670 2.67646 2.87693 2.93124 2.91176 2.09940 2.08403 2.07655 2.08387 2.08488 2.08993 2.08320 2.11925 2.02016 2.02744 1.92513 1.83209 1.97887 1.82087 1.86225 1.88283 1.88413 2.01837 1.92971 1.88725 1.86151 1.90509 2.01536 1.86731 1.92011 1.87781 1.87263 1.92202 1.93284 1.93076 1.89915 1.92310 1.85475 1.94512 1.90017 1.95170 1.89525 1.87717 1.89298 2.13093 2.07655 2.07422 1.94782 1.93305 1.89544 1.90587 1.88375 1.89657 1.98443 1.90914 1.92340 1.88961 1.91083 1.84060 1.95389 1.90940 1.95798 1.87066 1.89569 1.87244 2.13072 2.13547 2.01695 2.13496 2.04976 2.09827 1.94961 1.94591 1.91650 1.89846 1.86802 1.88249 2.12830 1.94778 2.20711 2.10894 2.10340 2.07081 2.03832 2.05310 2.19172 1.99009 2.15116 2.14184 2.03894 2.09282 2.15142 1.97764 1.97246 1.87059 1.95627 1.86659 1.80634 1.92376 1.82938 1.92254 1.94203 1.90391 1.94151 1.92567 1.92346 1.94983 1.88094 1.89266 1.88945 2.18047 2.11355 1.98665 0.00634 -3.13385 -1.04477 -3.13608 1.05703 -0.94304 -3.02879 1.17177 3.05758 0.97184 -1.11079 1.05767 -1.02808 -3.11070 0.91796 -1.25542 2.94506 -3.10830 1.00151 -1.08120 -1.08910 3.02071 0.93800 -1.15506 3.02675 0.97500 2.82023 0.71886 -1.33290 0.82568 -1.27570 2.95573 0.92324 -1.16684 3.02501 2.97986 0.88978 -1.20156 -1.27137 2.92174 0.83040 -0.44280 2.75811 -2.49862 0.70228 1.73669 -1.34559 0.88221 2.95317 -1.25427 2.99465 -1.21758 0.85817 -1.21278 0.85818 2.93392 -0.86312 -2.99050 1.21134 1.36505 -0.76232 -2.84367 -2.88350 1.27230 -0.80904 -0.79281 1.33541 -2.86244 -2.95836 -0.83013 1.25520 1.28696 -2.86800 -0.78266 -1.01958 2.12350 1.02556 -2.11454 3.09104 -0.04907 0.73019 -1.38434 2.88292 2.85174 0.73721 -1.27872 -1.40440 2.76425 0.74833 2.16452 -0.98738 -2.02568 1.10561 0.01949 -3.13241 0.06719 -3.09575 -3.13363 -0.01339 3.08558 -0.04658 0.00135 -3.13081 -2.20158 0.95034 -0.05860 3.09333 2.00020 -1.13106 -0.20367 2.95985 1.92174 -1.19792 -2.36325 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0.00009 -0.00004 0.00011 -0.00009 0.00001 -0.00004 0.00011 -0.00008 0.00007 -0.00001 -0.00006 -0.00003 -0.00002 0.00005 0.00001 -0.00004 0.00003 -0.00009 0.00018 -0.00009 0.00029 0.00018 0.00010 0.00006 -0.00035 -0.00038 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00009 -0.00009 0.00009 0.00002 0.00010 -0.00002 0.00029 0.00015 -0.00047 -0.00006 -0.00026 0.00025 0.00025 0.00027 0.00051 0.00050 0.00043 0.00053 0.00052 0.00045 0.00039 0.00037 0.00030 0.00027 0.00019 0.00051 0.00035 0.00027 0.00059 0.00024 0.00015 0.00048 0.00051 0.00048 0.00076 0.00047 0.00043 0.00072 0.00071 0.00067 0.00096 -0.00092 -0.00094 -0.00089 -0.00102 -0.00105 -0.00100 -0.00098 -0.00100 -0.00095 -0.00079 -0.00065 -0.00093 -0.00079 -0.00076 -0.00062 -0.00195 -0.00177 -0.00181 -0.00180 -0.00162 -0.00166 -0.00184 -0.00166 -0.00170 -0.00058 -0.00060 -0.00064 -0.00056 -0.00058 -0.00062 -0.00071 -0.00073 -0.00077 -0.00168 -0.00154 -0.00150 -0.00163 -0.00149 -0.00145 -0.00182 -0.00167 -0.00163 -0.00117 -0.00138 -0.00116 -0.00138 -0.00104 -0.00125 -0.00133 -0.00144 -0.00132 -0.00131 -0.00141 -0.00130 -0.00156 -0.00166 -0.00154 0.00105 0.00077 0.00127 0.00099 0.00098 0.00070 0.00004 0.00012 -0.00009 -0.00002 0.00005 0.00011 0.00019 0.00025 -0.00023 0.00004 -0.00006 0.00022 -0.00026 0.00002 0.00111 0.00103 0.00131 0.00123 0.00112 0.00104 -0.00046 -0.00017 -0.00038 -0.00009 -0.00019 -0.00019 -0.00024 -0.00025 0.00046 0.00019 0.00017 -0.00011 0.00001 0.00002 0.00028 0.00029 0.00066 0.00117 0.00086 0.00037 0.00087 0.00057 -0.00091 -0.00083 -0.00079 -0.00147 -0.00138 -0.00135 -0.00085 -0.00076 -0.00073 -0.00374 -0.00421 -0.00312 -0.00360 -0.00371 -0.00419 3.48500 3.46131 2.38025 2.64714 2.80355 2.36379 2.36211 2.96990 2.98254 2.91650 2.09981 2.96543 2.93204 2.95066 2.96903 2.92751 2.92586 2.91176 2.09062 2.08853 2.88517 2.09608 2.08415 2.69544 2.67608 2.87813 2.08555 2.09281 2.87711 2.09647 2.08877 2.08438 2.08710 2.08226 2.68042 2.08310 2.08031 2.08430 2.64446 2.06455 2.67661 2.67649 2.87682 2.93128 2.91176 2.09951 2.08405 2.07655 2.08389 2.08489 2.08996 2.08316 2.11936 2.02009 2.02746 1.92523 1.83221 1.97877 1.82070 1.86229 1.88305 1.88394 2.01842 1.92971 1.88704 1.86164 1.90497 2.01537 1.86736 1.92024 1.87804 1.87234 1.92229 1.93275 1.93076 1.89908 1.92315 1.85456 1.94549 1.90029 1.95165 1.89502 1.87702 1.89291 2.13084 2.07669 2.07416 1.94782 1.93323 1.89550 1.90579 1.88367 1.89648 1.98457 1.90925 1.92333 1.88955 1.91080 1.84048 1.95406 1.90949 1.95773 1.87066 1.89563 1.87250 2.13067 2.13552 2.01695 2.13507 2.04977 2.09814 1.94953 1.94600 1.91645 1.89857 1.86794 1.88250 2.12826 1.94789 2.20703 2.10901 2.10339 2.07075 2.03829 2.05308 2.19178 1.99010 2.15112 2.14187 2.03885 2.09300 2.15133 1.97793 1.97264 1.87069 1.95633 1.86624 1.80596 1.92375 1.82938 1.92251 1.94202 1.90395 1.94150 1.92558 1.92337 1.94991 1.88096 1.89276 1.88943 2.18076 2.11371 1.98618 0.00628 -3.13410 -1.04452 -3.13583 1.05730 -0.94253 -3.02828 1.17221 3.05811 0.97236 -1.11034 1.05805 -1.02771 -3.11040 0.91823 -1.25523 2.94557 -3.10795 1.00177 -1.08061 -1.08886 3.02087 0.93848 -1.15455 3.02723 0.97576 2.82070 0.71929 -1.33217 0.82639 -1.27502 2.95670 0.92232 -1.16778 3.02411 2.97883 0.88874 -1.20255 -1.27235 2.92074 0.82945 -0.44359 2.75746 -2.49955 0.70149 1.73593 -1.34621 0.88027 2.95140 -1.25608 2.99285 -1.21921 0.85650 -1.21462 0.85652 2.93222 -0.86370 -2.99110 1.21070 1.36449 -0.76291 -2.84429 -2.88421 1.27157 -0.80981 -0.79450 1.33388 -2.86393 -2.95999 -0.83162 1.25375 1.28514 -2.86967 -0.78430 -1.02075 2.12212 1.02440 -2.11592 3.08999 -0.05032 0.72885 -1.38578 2.88160 2.85043 0.73579 -1.28001 -1.40596 2.76259 0.74679 2.16557 -0.98660 -2.02441 1.10660 0.02047 -3.13170 0.06723 -3.09564 -3.13373 -0.01341 3.08563 -0.04647 0.00154 -3.13056 -2.20182 0.95039 -0.05866 3.09355 1.99994 -1.13104 -0.20256 2.96088 1.92305 -1.19669 -2.36213 0.80132 -3.10695 0.02439 0.01384 -3.13801 -3.13824 0.00161 -0.00597 3.13389 3.11046 -0.01705 -0.02079 3.13488 -3.13618 0.00720 -0.00859 3.13479 1.86367 -2.16944 -0.19104 -1.26264 0.98745 2.96584 -1.05073 -3.12575 1.05621 2.97405 0.89903 -1.20220 1.00656 -1.06846 3.11350 0.63393 -2.58380 2.89509 -0.32264 -1.38345 1.68200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000012 0.009102 0.001140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.702432e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 17 18 18 18 20 20 21 22 22 24 24 24 25 25 25 26 26 26 27 21 23 16 19 25 19 27 8 9 10 28 11 12 15 13 18 19 14 29 30 16 31 32 17 20 16 33 34 17 35 36 37 38 39 21 40 41 42 23 43 22 23 24 26 27 44 45 46 47 48 49 50 51 1.8441 1.8316 1.2596 1.4008 1.4836 1.2509 1.25 1.5716 1.5782 1.5434 1.1112 1.5693 1.5515 1.5614 1.5713 1.5493 1.5483 1.5408 1.1063 1.1052 1.5267 1.1092 1.1029 1.4264 1.4161 1.523 1.1036 1.1075 1.5225 1.1094 1.1053 1.103 1.1045 1.1018 1.4185 1.1023 1.1009 1.1029 1.3994 1.0925 1.4165 1.4163 1.5224 1.5511 1.5408 1.111 1.1028 1.0989 1.1027 1.1033 1.1059 1.1024 1.1215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 19 8 8 8 9 9 10 7 7 7 11 11 12 7 7 7 13 13 18 7 7 7 14 14 29 8 8 8 16 16 31 8 8 17 9 9 9 16 16 33 10 10 10 17 17 35 8 8 8 37 37 38 3 3 11 12 12 14 9 9 9 40 40 41 4 4 5 12 12 23 1 1 17 21 21 23 2 2 20 22 22 22 26 26 27 4 4 4 45 45 46 24 24 24 48 48 49 6 6 24 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 25 9 10 28 10 28 28 11 12 15 12 15 15 13 18 19 18 19 19 14 29 30 29 30 30 16 31 32 31 32 32 17 20 20 16 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 11 13 13 14 21 21 40 41 42 41 42 42 5 9 9 23 43 43 17 22 22 23 24 24 20 22 22 26 27 44 27 44 44 45 46 47 46 47 47 48 49 50 49 50 50 24 51 51 115.7469 116.1637 110.3017 104.9712 113.3807 104.3283 106.6992 107.8784 107.9529 115.6443 110.5644 108.1317 106.6564 109.1535 115.4717 106.9888 110.0141 107.5904 107.2939 110.1234 110.7433 110.6244 108.8133 110.1853 106.2695 111.447 108.872 111.824 108.59 107.5539 108.4599 122.0934 118.9773 118.844 111.6017 110.7555 108.6006 109.1983 107.931 108.6653 113.6994 109.3854 110.2028 108.2667 109.4824 105.4588 111.9494 109.4008 112.1842 107.1807 108.6148 107.2832 122.0811 122.3536 115.5625 122.3241 117.4426 120.222 111.7043 111.4924 109.8072 108.774 107.0298 107.8588 121.9425 111.5995 126.4579 120.8332 120.516 118.6486 116.7869 117.6339 125.5765 114.024 123.2523 122.7184 116.8229 119.9099 123.2671 113.3106 113.0139 107.1768 112.0862 106.9478 103.4958 110.223 104.8155 110.1534 111.27 109.0861 111.2404 110.3326 110.2063 111.7168 107.7699 108.4417 108.2575 124.9318 121.0977 113.8268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D147 D148 D149 D150 D151 25 25 19 19 19 9 9 9 10 10 10 28 28 28 8 8 8 10 10 10 28 28 28 8 8 8 9 9 9 28 28 28 7 7 7 12 12 12 15 15 15 7 7 11 11 15 15 7 7 7 11 11 11 12 12 12 7 7 7 18 18 18 19 19 19 7 7 7 13 13 13 19 19 19 7 7 13 13 18 18 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 8 8 20 20 8 8 17 17 9 9 33 33 34 34 10 10 35 35 36 36 12 12 14 14 12 12 43 43 1 1 17 17 21 21 24 24 21 21 21 23 23 23 22 22 22 27 27 27 44 44 44 22 22 26 26 44 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 19 19 25 25 25 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 20 20 20 20 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 5 9 45 46 47 11 12 15 11 12 15 11 12 15 13 18 19 13 18 19 13 18 19 14 29 30 14 29 30 14 29 30 16 31 32 16 31 32 16 31 32 17 20 17 20 17 20 37 38 39 37 38 39 37 38 39 16 33 34 16 33 34 16 33 34 40 41 42 40 41 42 40 41 42 4 5 4 5 4 5 17 35 36 17 35 36 17 35 36 3 13 3 13 3 13 14 21 14 21 23 43 23 43 3 11 3 11 3 11 12 21 12 21 12 21 1 22 1 22 2 22 2 22 23 24 23 24 2 20 2 20 26 27 44 26 27 44 48 49 50 48 49 50 48 49 50 6 51 6 51 6 0.3632 -179.5561 -59.8608 -179.6842 60.5633 -54.0323 -173.5367 67.1378 175.1866 55.6822 -63.6433 60.5998 -58.9047 -178.2302 52.595 -71.9305 168.7393 -178.0925 57.3821 -61.9482 -62.4006 173.074 53.7437 -66.1801 173.4201 55.8631 161.5873 41.1875 -76.3694 47.3078 -73.092 169.3511 52.8976 -66.8548 173.3202 170.7332 50.9808 -68.8442 -72.8442 167.4034 47.5784 -25.3703 158.0279 -143.1602 40.2379 99.5053 -77.0966 50.5471 169.2042 -71.8642 171.5806 -69.7623 49.1693 -69.4872 49.1699 168.1015 -49.4531 -171.3428 69.4048 78.2118 -43.6779 -162.9303 -165.2126 72.8977 -46.3547 -45.4249 76.5136 -164.0056 -169.5016 -47.5631 71.9178 73.7373 -164.3242 -44.8433 -58.4177 121.6674 58.7605 -121.1544 177.1034 -2.8115 41.8367 -79.3171 165.1791 163.3926 42.2388 -73.265 -80.4662 158.38 42.8762 124.018 -56.5725 -116.0629 63.3466 1.1168 -179.4737 3.8498 -177.3736 -179.544 -0.7674 176.791 -2.6686 0.0775 -179.3821 -126.1415 54.4508 -3.3576 177.2347 114.6028 -64.8049 -11.6694 169.5871 110.1076 -68.6359 -135.404 45.8525 -177.9887 1.4068 0.8149 -179.7896 -179.7975 0.1033 -0.328 179.5728 178.1899 -0.9876 -1.201 179.6215 -179.6906 0.4115 -0.5081 179.594 106.7422 -124.3664 -10.9951 -72.3649 56.5266 169.8979 -60.1502 -179.0451 60.5617 170.4848 51.5899 -68.8033 57.7203 -61.1746 178.4322 36.5358 -147.7995 166.0551 -18.2802 -79.0532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1282999999997 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -1.5026 -3.1854 -3.8360 5.2076 -182.9060 -187.2852 -168.8829 3.3042 -4.8906 3.6291 -3.2146 -7.5938 10.8084 3.3042 -4.8906 3.6291 -148.7946 -54.5185 -8.6654 23.2845 -55.4779 -148.1430 -67.9921 -4.2537 -18.8549 -29.4766 -12045.9276 -3458.1607 -1321.3410 -156.2481 130.1161 230.5994 -90.3667 404.0777 -79.6910 -2747.9063 -2222.0905 -731.6468 82.1597 219.0764 12.4267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1282999999997 AuxInfo=1/0/N:26,15,18,25,14,10,20,11,13,27,24,16,17,12,23,7,22,21,19,8,9,2,1,6,3,5,4/CRV:7.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:51ClClO1OO1O1CCCCCC3CCCC3C3CC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s8;s9;s10;s8;s3s11s13;s12s14;s9;s4s5s9;s12;s1s17;s21;s2s20s22;s22;s4;s24;s6s24;s7;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s18;s18;s18;s20;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2897619 0.0952290 0.0810016 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= 315 316 318 319 319 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 118978 LenC2= 19859 LenP2D= 60479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.32D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 320 320 320 320 320 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2033.37671068720 -2033.34142033596 0.035290351245 -2033.82248976637 -0.481069430411 -2033.66298528863 0.159504477740 -2033.97388295244 -0.310897663813 -2033.99628913214 -0.022406179699 -2033.99763364384 -0.001344511697 -2033.99802780977 -0.000394165935 -2033.99804455487 -0.000016745095 -2033.99819102085 -0.000146465986 -2033.99820330750 -0.000012286647 -2033.99819839022 0.000004917280 -2033.99820487932 -0.000006489097 -2033.99820510257 -0.000000223256 -2033.99820510764 -0.000000005063 -2033.99820510801 -0.000000000373 -2033.99820510814 -0.000000000131 -2033.99820510815 -0.000000000013 -2033.99820511 18 2.027588816373e+03 -1.069579121497e+04 3.677954853309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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. -5.91158897e-01 -1.25323626e+00 -1.50919965e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012501804 -0.046311983 -0.000273269 0.026137225 0.037757474 -0.014686223 -0.022132251 0.074859559 0.017102580 0.007925847 0.011958472 -0.010478416 -0.027205423 -0.048848254 0.041165614 0.009828087 0.012593609 0.068343223 0.003667625 -0.005012166 -0.005701421 0.001600963 -0.002802796 -0.006661968 -0.010056706 -0.008212821 -0.002823187 -0.004379736 -0.005201599 0.003912341 0.013599012 0.007332035 -0.002759854 -0.003848671 0.001635278 -0.000292024 -0.012076272 0.002913188 -0.009463613 -0.005096554 -0.012420001 0.004411277 -0.003367029 0.004599314 0.010279972 0.014932879 -0.057497126 -0.016193886 -0.000625923 -0.004468162 0.000520629 0.000592512 0.002791249 0.013803940 0.025926447 0.046338057 -0.025842361 -0.002149669 0.005859879 -0.000400913 -0.009227372 0.035185971 0.001091629 0.003412087 -0.002384602 0.004412084 -0.022282448 -0.020279307 0.008887479 0.008438512 -0.009181059 -0.001472038 0.001443694 -0.000967801 -0.006594993 -0.000996642 -0.003745528 -0.009200991 -0.009342853 -0.017197330 -0.046459816 -0.000230603 0.002222677 0.007834133 0.002289779 0.001257338 -0.000791554 -0.000084765 -0.000442932 -0.002927516 -0.002116299 -0.003733961 -0.000115297 -0.006729989 -0.001107845 0.000831909 0.004464075 0.001106749 0.001801105 0.005177569 -0.000544270 0.005194309 0.000012217 0.001310441 0.002116243 -0.000323180 0.001592858 -0.004191434 0.001309075 -0.001959038 0.002511586 0.004389157 0.003250304 -0.001923803 0.005533860 0.003597279 0.000208585 0.000907778 -0.002427406 0.000820180 -0.006901281 -0.002940059 -0.000351784 -0.004442675 0.000275270 -0.002645936 0.001513810 -0.000676498 -0.000878329 -0.004814674 0.009887182 -0.003924133 -0.000893530 -0.005729965 0.000114106 -0.003303141 -0.004120415 -0.004737920 -0.006333370 -0.003054309 -0.001205099 -0.001998625 -0.002738362 -0.001057488 0.006355420 -0.001594388 -0.000824634 -0.000239435 0.004364719 -0.001155698 0.009239684 0.002911080 -0.009327327 0.074859559 0.015334858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2034.03176965233 -2034.03178706611 -0.000017413780 -2034.03178709127 -0.000000025153 -2034.03178720372 -0.000000112454 -2034.03178726279 -0.000000059073 -2034.03178727024 -0.000000007450 -2034.03178727049 -0.000000000251 -2034.03178727055 -0.000000000059 -2034.03178727058 -0.000000000026 -2034.03178727 9 2.025957649290e+03 -1.060162226797e+04 3.631898171672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.771202 -18.766478 -10.040041 -9.999885 -9.995479 -9.983480 -9.982140 -9.964719 -9.953749 -9.952469 -9.949751 -9.943634 -9.941339 -9.936893 -9.928562 -9.926986 -9.918216 -9.917778 -9.917660 -9.910890 -9.904069 -9.898357 -9.893843 -9.198784 -9.196015 -7.024176 -7.021644 -7.011006 -7.010680 -7.007988 -7.007914 -1.023673 -0.964922 -0.961254 -0.945081 -0.842378 -0.805822 -0.801594 -0.769555 -0.749431 -0.737303 -0.731225 -0.689255 -0.680512 -0.673207 -0.665316 -0.635938 -0.635186 -0.606240 -0.586694 -0.575956 -0.570053 -0.548636 -0.527770 -0.508048 -0.497307 -0.479506 -0.476226 -0.465501 -0.452957 -0.440749 -0.434522 -0.429687 -0.424497 -0.422545 -0.420094 -0.411139 -0.410128 -0.402201 -0.399127 -0.393596 -0.392101 -0.389672 -0.382859 -0.373528 -0.365062 -0.361760 -0.357196 -0.356106 -0.352015 -0.347773 -0.346267 -0.343704 -0.341230 -0.331775 -0.328747 -0.327125 -0.324259 -0.320795 -0.319312 -0.313869 -0.312009 -0.293936 -0.287005 -0.286114 -0.282585 -0.278990 -0.277350 -0.271807 -0.242019 -0.236710 -0.227438 -0.210194 -0.206290 -0.082766 -0.082302 -0.063697 -0.059750 -0.058382 -0.049011 -0.007165 0.021428 0.053593 0.059597 0.070465 0.076779 0.088687 0.091691 0.096241 0.096946 0.101003 0.105140 0.109095 0.112329 0.113754 0.121042 0.125460 0.128278 0.129927 0.133042 0.139145 0.140294 0.145609 0.150920 0.152097 0.156051 0.158946 0.164784 0.165327 0.172192 0.175181 0.178741 0.181567 0.185059 0.189540 0.193851 0.196687 0.202853 0.205381 0.208053 0.218380 0.221920 0.227334 0.229555 0.236989 0.239388 0.242505 0.249616 0.253471 0.264785 0.268442 0.269168 0.279758 0.281189 0.289280 0.292416 0.296733 0.300836 0.309502 0.317625 0.319005 0.327855 0.328658 0.334759 0.335339 0.338596 0.345876 0.357436 0.358574 0.362490 0.369085 0.378907 0.382343 0.389048 0.396970 0.397318 0.403351 0.405686 0.420767 0.426996 0.431278 0.432752 0.441705 0.448053 0.459225 0.462727 0.469340 0.471325 0.479794 0.485050 0.489996 0.503093 0.505091 0.511482 0.515750 0.522549 0.531010 0.540924 0.542443 0.549901 0.556945 0.560864 0.566044 0.575394 0.586584 0.590899 0.605852 0.620312 0.633090 0.634796 0.659729 0.671869 0.676484 0.688849 0.705514 0.717657 0.723243 0.728892 0.732080 0.740727 0.761846 0.775952 0.792439 0.808987 0.817664 0.825056 0.830827 0.835610 0.849079 0.857174 0.859529 0.864926 0.885934 0.894022 0.904466 0.914324 0.925486 0.941364 0.944421 0.953013 0.962962 0.977984 0.994152 1.000388 1.009865 1.012482 1.025317 1.037317 1.047293 1.049360 1.055363 1.076599 1.084826 1.091572 1.096601 1.105820 1.120042 1.128112 1.137444 1.142968 1.146664 1.151929 1.172691 1.180777 1.190852 1.200845 1.215944 1.235119 1.256993 1.262514 1.287364 1.293193 1.312740 1.346636 1.365333 1.371664 1.396315 1.443331 1.478292 1.501456 1.543482 1.686580 1.691935 1.695905 1.760435 5.877229 5.890561 5.901807 5.910848 5.949645 5.962774 8.850270 8.887810 22.297705 22.449880 22.465956 22.492452 22.502264 22.542768 22.575986 22.581338 22.601017 22.608888 22.630756 22.639912 22.654229 22.664524 22.672252 22.695472 22.704647 22.717187 22.749463 22.782419 22.817155 41.502519 41.524111 41.535222 41.557034 217.755630 217.803199 137.016797 137.016807 29.115828 29.116514 29.116920 29.116741 15.955269 15.955793 15.956267 15.954347 15.954201 15.958422 15.958043 15.953947 15.958624 15.953583 15.953320 15.955993 15.952002 15.957188 15.954331 15.956246 15.954383 15.956177 15.956857 15.955064 15.955314 21.398170 21.398162 20.479680 20.479318 20.497265 20.496935 20.497452 20.497201 2.485492 2.681301 2.638093 2.825469 1.732282 1.670526 2.345803 1.803522 2.132808 1.564355 1.503835 1.763384 1.671400 1.656648 1.703072 1.431005 1.456676 1.483586 1.529116 1.598251 1.568865 1.614123 1.495425 1.803020 1.556129 1.174066 1.237418 1.534988 1.241412 1.276853 1.144564 1.676696 1.437822 1.415283 1.287328 1.435943 1.358553 1.447352 1.545189 1.325002 1.708523 1.519841 1.402141 1.525550 1.460585 1.610495 1.261725 1.476008 1.316955 1.649798 1.280275 1.513058 1.431534 1.538144 1.350091 1.487848 1.681492 1.665617 1.649594 1.508362 1.658053 1.419622 1.743505 1.778202 2.027366 2.176413 2.141644 2.256357 2.415932 1.575644 1.651911 2.209895 2.324826 2.026986 2.086137 1.799126 1.950970 1.799951 2.723952 2.716563 1.871037 1.438538 1.495770 1.144699 1.211516 1.270842 1.312924 1.233929 1.153313 1.258562 1.276609 1.197813 1.355581 1.174042 1.226751 1.363951 1.503868 1.406457 1.424853 1.296665 1.248298 1.488439 1.224503 1.258051 1.328583 1.250404 1.424706 1.536829 1.328529 1.535759 1.476030 1.307219 1.417985 1.454569 1.312150 1.353010 1.444339 1.497294 1.647947 1.277244 1.566099 1.954352 1.649209 1.609110 1.322826 1.458372 1.658912 1.513200 1.432762 1.656003 1.713666 1.734442 1.777387 1.568158 1.857080 1.726957 1.618388 1.795309 1.841535 1.935884 1.683984 1.918825 1.845923 1.896553 1.840434 2.067989 1.980458 1.998224 2.123886 2.404240 1.775951 2.286140 2.200184 2.156003 2.092986 1.816362 1.788504 2.177430 2.210670 2.028370 2.139544 1.989466 2.249485 1.990671 2.182814 2.232081 1.977990 2.155061 2.676278 2.606501 2.236038 2.758349 2.324895 2.445061 2.192109 2.292375 2.094338 2.158404 2.300252 2.087858 2.400392 2.270463 2.466871 2.475479 2.145240 2.181987 2.161803 3.062569 2.332879 2.321133 2.459265 2.482762 2.824161 2.452004 2.667429 2.648339 2.652791 2.827792 2.587676 2.331999 2.644746 2.553366 2.427040 2.715996 2.625498 2.711399 2.537605 2.857963 2.816340 2.655503 2.843671 2.725605 2.767146 2.736158 2.866565 2.879629 2.839252 2.836248 2.901137 2.985534 2.909933 2.822557 2.953597 2.934106 2.878372 2.852040 2.766032 2.748745 2.732731 2.942287 2.726558 2.930755 2.826333 2.908823 2.810772 2.864378 2.859527 2.747105 2.877495 2.887311 3.020133 2.752452 2.943241 2.731111 2.865561 3.114306 2.977064 3.403413 2.830810 2.797267 3.378299 3.013711 3.082043 3.160881 3.140306 3.117378 3.174138 3.217181 3.270551 3.372424 5.089029 5.058268 5.120687 5.414826 16.516361 16.515969 16.580469 16.573223 16.508760 16.508075 34.882134 34.915966 57.409409 57.408998 57.398730 57.395523 57.405131 57.415055 57.405463 57.406653 57.405774 57.388548 57.406768 57.400637 57.389005 57.393392 57.404284 57.383323 57.399083 57.396526 57.402473 57.407717 57.390196 105.848176 105.844563 105.842858 105.838920 561.986833 562.040572 2.025957649290D+03 PT18147S 2017-10-12T05:20:20.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74381 1.22404 0.97463 1.00895 1.08970 0.92101 1.80262 1.78438 1.80203 0.22674 0.22822 0.22737 0.92826 0.69602 0.91426 0.89897 0.55619 0.94765 0.74382 1.22403 0.97478 1.00886 1.08890 0.93156 1.79449 1.79318 1.80128 0.22730 0.22759 0.22735 0.82559 0.80737 0.90553 0.73610 0.72782 0.92852 1.13245 0.85920 0.97604 0.83702 1.33915 1.11763 0.94775 0.39276 0.21127 0.32830 1.13232 0.85933 0.94531 0.88523 1.21506 1.17938 1.05217 0.42907 0.37506 0.20531 1.13244 0.85920 0.97196 0.84007 1.05651 1.10148 1.25737 0.33221 0.25693 0.38351 1.13248 0.85918 0.97905 0.82879 1.20377 1.08899 1.10456 0.39526 0.35632 0.18300 1.17432 0.81393 0.71239 0.65449 0.84234 0.87033 0.90560 -0.02157 0.01691 0.15754 1.17431 0.81371 0.71557 0.60163 0.86095 0.86260 0.86870 0.04125 -0.03280 -0.09269 1.17431 0.81375 0.72042 0.58354 0.86783 0.84586 0.88462 0.02715 -0.04606 -0.05950 1.17422 0.81409 0.71401 0.68307 0.88639 0.89208 0.90385 0.15335 0.16670 0.16986 1.17424 0.81402 0.72228 0.68900 0.88323 0.90863 0.90368 0.12392 0.16979 0.22162 1.17435 0.81361 0.75029 0.44416 0.90270 0.91523 0.78360 -0.09097 -0.27084 0.18587 1.17422 0.81404 0.72045 0.69677 0.90440 0.87569 0.92090 0.19593 0.07088 0.23053 1.17421 0.81413 0.71770 0.65403 0.87723 0.89652 0.91793 0.12080 0.16907 0.23753 1.17420 0.81411 0.72011 0.73774 0.93570 0.92693 0.86598 0.22290 0.24067 0.14063 1.17458 0.81372 0.79198 0.34026 0.93399 0.88065 0.66614 0.07747 0.04003 0.14675 1.17430 0.81370 0.74913 0.37517 0.89890 0.91975 0.79630 -0.16851 -0.06719 0.16613 1.17417 0.81419 0.71922 0.73516 0.92878 0.93933 0.86723 0.21477 0.23476 0.14852 1.17458 0.81364 0.80082 0.26298 0.78137 0.88074 0.80036 0.15575 0.11325 0.06063 1.17427 0.81387 0.74470 0.53582 0.90340 0.95254 0.80000 0.01937 0.21103 0.23454 1.17431 0.81364 0.73061 0.83070 0.95577 0.78759 0.86556 0.28804 -0.02026 0.29647 1.17431 0.81377 0.75248 0.31023 0.90100 0.89988 0.81352 -0.13557 -0.52626 0.13249 1.17431 0.81366 0.73354 0.78484 0.88643 0.86977 0.85462 0.14030 0.01084 0.26315 1.17425 0.81401 0.72117 0.62033 0.85657 0.91670 0.88649 0.04825 0.19618 0.05372 1.17433 0.81429 0.75331 0.66534 0.91211 0.83519 0.90219 0.16090 0.12117 0.16496 1.17420 0.81432 0.72405 0.69344 0.93229 0.93683 0.85713 0.24125 0.23911 0.12030 1.17464 0.81380 0.79783 0.49104 0.84697 0.74881 0.89103 0.14896 0.15159 0.09217 0.50822 0.24595 0.51288 0.23195 0.51501 0.25504 0.50646 0.24265 0.51037 0.25337 0.50748 0.24785 0.49886 0.22028 0.50844 0.24513 0.50746 0.23969 0.51481 0.24951 0.51396 0.24509 0.51850 0.25824 0.51256 0.22789 0.51695 0.26414 0.51267 0.25679 0.51424 0.23322 0.49854 0.23553 0.51214 0.24425 0.51517 0.25136 0.51436 0.24453 0.51179 0.24840 0.51395 0.25648 0.51142 0.25367 0.51902 0.28844 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl Cl O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.025144 0.025932 -0.141576 -0.278250 -0.191684 -0.131395 -0.126289 0.186772 0.188073 -0.557628 -0.610411 0.391996 -0.603810 -0.579153 -0.778971 0.134435 0.342319 -0.776141 0.155882 -0.389538 -0.722438 0.864153 -0.531459 -0.287674 -0.503799 -0.732916 -0.156846 0.245828 0.255170 0.229957 0.250888 0.236265 0.244671 0.280854 0.246429 0.252849 0.235682 0.240952 0.223258 0.259545 0.218903 0.230535 0.252536 0.265926 0.243612 0.233469 0.241116 0.239803 0.229574 0.234902 0.192549 0.00000 -18.76648 -10.04004 -9.99989 -9.99548 -9.98348 -9.98214 -9.96472 -9.95375 -9.95247 -9.94975 -9.94363 -9.94134 -9.93689 -9.92856 -9.92699 -9.91822 -9.91778 -9.91766 -9.91089 -9.90407 -9.89836 -9.89384 -9.19878 -9.19601 -7.02418 -7.02164 -7.01101 -7.01068 -7.00799 -7.00791 -1.02367 -0.96492 -0.96125 -0.94508 -0.84238 -0.80582 -0.80159 -0.76955 -0.74943 -0.73730 -0.73123 -0.68926 -0.68051 -0.67321 -0.66532 -0.63594 -0.63519 -0.60624 -0.58669 -0.57596 -0.57005 -0.54864 -0.52777 -0.50805 -0.49731 -0.47951 -0.47623 -0.46550 -0.45296 -0.44075 -0.43452 -0.42969 -0.42450 -0.42255 -0.42009 -0.41114 -0.41013 -0.40220 -0.39913 -0.39360 -0.39210 -0.38967 -0.38286 -0.37353 -0.36506 -0.36176 -0.35720 -0.35611 -0.35202 -0.34777 -0.34627 -0.34370 -0.34123 -0.33178 -0.32875 -0.32712 -0.32426 -0.32079 -0.31931 -0.31387 -0.31201 -0.29394 -0.28700 -0.28611 -0.28258 -0.27899 -0.27735 -0.27181 -0.24202 -0.23671 -0.22744 -0.21019 -0.20629 -0.08277 -0.08230 -0.06370 -0.05975 -0.05838 -0.04901 -0.00717 0.02143 0.05359 0.05960 0.07046 0.07678 0.08869 0.09169 0.09624 0.09695 0.10100 0.10514 0.10910 0.11233 0.11375 0.12104 0.12546 0.12828 0.12993 0.13304 0.13914 0.14029 0.14561 0.15092 0.15210 0.15605 0.15895 0.16478 0.16533 0.17219 0.17518 0.17874 0.18157 0.18506 0.18954 0.19385 0.19669 0.20285 0.20538 0.20805 0.21838 0.22192 0.22733 0.22956 0.23699 0.23939 0.24250 0.24962 0.25347 0.26479 0.26844 0.26917 0.27976 0.28119 0.28928 0.29242 0.29673 0.30084 0.30950 0.31763 0.31901 0.32786 0.32866 0.33476 0.33534 0.33860 0.34588 0.35744 0.35857 0.36249 0.36908 0.37891 0.38234 0.38905 0.39697 0.39732 0.40335 0.40569 0.42077 0.42700 0.43128 0.43275 0.44171 0.44805 0.45922 0.46273 0.46934 0.47132 0.47979 0.48505 0.49000 0.50309 0.50509 0.51148 0.51575 0.52255 0.53101 0.54092 0.54244 0.54990 0.55695 0.56086 0.56604 0.57539 0.58658 0.59090 0.60585 0.62031 0.63309 0.63480 0.65973 0.67187 0.67648 0.68885 0.70551 0.71766 0.72324 0.72889 0.73208 0.74073 0.76185 0.77595 0.79244 0.80899 0.81766 0.82506 0.83083 0.83561 0.84908 0.85717 0.85953 0.86493 0.88593 0.89402 0.90447 0.91432 0.92549 0.94136 0.94442 0.95301 0.96296 0.97798 0.99415 1.00039 1.00986 1.01248 1.02532 1.03732 1.04729 1.04936 1.05536 1.07660 1.08483 1.09157 1.09660 1.10582 1.12004 1.12811 1.13744 1.14297 1.14666 1.15193 1.17269 1.18078 1.19085 1.20084 1.21594 1.23512 1.25699 1.26251 1.28736 1.29319 1.31274 1.34664 1.36533 1.37166 1.39632 1.44333 1.47829 1.50146 1.54348 1.68658 1.69194 1.69591 1.76044 5.87723 5.89056 5.90181 5.91085 5.94965 5.96277 8.85027 8.88781 22.29770 22.44988 22.46596 22.49245 22.50226 22.54277 22.57599 22.58134 22.60102 22.60889 22.63076 22.63991 22.65423 22.66452 22.67225 22.69547 22.70465 22.71719 22.74946 22.78242 22.81715 41.50252 41.52411 41.53522 41.55703 217.75563 217.80320 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71973 -100.71698 -18.82305 -18.77596 -18.77120 -18.76648 -10.04004 -9.99989 -9.99548 -9.98348 -9.98214 -9.96472 -9.95375 -9.95247 -9.94975 -9.94363 -9.94134 -9.93689 -9.92856 -9.92699 -9.91822 -9.91778 -9.91766 -9.91089 -9.90407 -9.89836 -9.89384 -9.19878 -9.19601 -7.02418 -7.02164 -7.01101 -7.01068 -7.00799 -7.00791 -1.02367 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6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74383 1.22401 0.97493 1.00945 1.08927 0.93138 1.80213 1.78310 1.80221 0.22718 0.22897 0.22772 0.91696 0.67139 0.91229 0.92596 0.60813 0.96999 0.74384 1.22401 0.97491 1.00962 1.08951 0.93335 1.79419 1.79167 1.80154 0.22784 0.22812 0.22768 0.81538 0.78267 0.90460 0.78690 0.74841 0.95404 1.13255 0.85912 0.97974 0.86076 1.33444 1.08313 0.94436 0.41039 0.23469 0.33732 1.13239 0.85929 0.94849 0.89998 1.21496 1.14760 1.05435 0.43295 0.36215 0.23467 1.13253 0.85913 0.97668 0.85672 1.03918 1.11202 1.22526 0.29652 0.32782 0.38497 1.13257 0.85910 0.98322 0.85230 1.31352 0.97887 1.06567 0.43169 0.34399 0.20466 1.17433 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0.84090 0.78094 0.14520 0.11724 0.07494 1.17430 0.81389 0.74641 0.53931 0.89654 0.95406 0.79397 0.00066 0.21646 0.23622 1.17448 0.81365 0.73027 0.87381 0.94043 0.73252 0.85586 0.23380 -0.00314 0.28979 1.17434 0.81384 0.75214 0.35389 0.89856 0.88897 0.80892 -0.14088 -0.49678 0.14351 1.17445 0.81368 0.73116 0.82724 0.85965 0.83881 0.84053 0.11832 -0.01565 0.25801 1.17427 0.81399 0.72156 0.63494 0.84420 0.93118 0.87466 0.04250 0.20668 0.04619 1.17437 0.81431 0.75174 0.67452 0.90828 0.80796 0.91155 0.16352 0.11868 0.17516 1.17424 0.81434 0.72359 0.70495 0.92204 0.94092 0.84607 0.22046 0.23670 0.12940 1.17472 0.81390 0.80032 0.48419 0.92261 0.66712 0.85641 0.14098 0.15771 0.07430 0.51258 0.23994 0.51469 0.24912 0.51543 0.25579 0.50652 0.24829 0.51220 0.24745 0.50897 0.23972 0.50467 0.23320 0.50956 0.24375 0.50992 0.23302 0.51239 0.25781 0.51146 0.24423 0.51461 0.25072 0.51231 0.24787 0.51413 0.26199 0.50830 0.24337 0.51328 0.22788 0.50268 0.22861 0.50983 0.24711 0.51279 0.25271 0.50959 0.24415 0.50950 0.25484 0.50977 0.27025 0.50828 0.24981 0.50968 0.31616 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl Cl O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.048925 -0.038285 -0.176505 -0.286833 -0.210847 -0.165573 -0.112337 0.172571 0.176282 -0.548303 -0.587824 0.333667 -0.578742 -0.572521 -0.767987 0.149256 0.356385 -0.759814 0.158552 -0.371823 -0.641473 0.803490 -0.446222 -0.290174 -0.500089 -0.712720 -0.092259 0.247481 0.236193 0.228779 0.245181 0.240351 0.251311 0.262126 0.246687 0.257056 0.229796 0.244310 0.234672 0.239821 0.223876 0.248332 0.258845 0.268714 0.243054 0.234500 0.246258 0.235660 0.219983 0.241911 0.174157 0.00000 -3.74508436e-01 -1.38536022e+00 -1.65243229e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9519 -3.5212 -4.2001 5.5629 -184.5319 -186.1165 -170.6317 4.5124 -4.0437 4.0660 -4.1052 -5.6898 9.7950 4.5124 -4.0437 4.0660 -48.9202 -66.2237 -8.5645 11.3088 -56.3522 -159.0278 -66.6150 -4.9945 -21.0028 -22.0989 -12254.7999 -3625.7549 -1361.8523 -156.6762 276.0692 344.0505 -134.1595 479.8616 -105.7605 -2783.2947 -2299.4330 -763.9246 111.4778 271.6403 31.7272 0 -2034.0317873 5.803E-9 1.915E-5 -3.0521167,-4.2302244,7.2823411,3.3548512,-3.006415,3.0230052 C01 [X(C21H24Cl2O4)] -0.3745084 -1.3853602 -1.6524323 @ 0.000006650 -0.000009934 0.000006775 0.000005156 0.000028509 -0.000010124 0.000004812 -0.000009705 -0.000012205 -0.000022016 -0.000011553 -0.000033242 0.000002413 -0.000004283 -0.000003889 0.000003434 -0.000014398 -0.000034970 0.000054167 0.000010282 0.000015948 -0.000020996 -0.000013252 -0.000007428 0.000019922 -0.000001858 0.000040007 0.000010027 0.000044472 -0.000032895 0.000014387 -0.000019471 0.000022703 -0.000006867 -0.000020056 -0.000015860 -0.000021573 -0.000049454 -0.000011234 0.000005222 0.000001830 -0.000007556 0.000035161 0.000023483 0.000000682 -0.000006913 0.000042625 0.000003526 0.000005636 0.000024797 -0.000008675 0.000001410 0.000018771 -0.000050557 -0.000021274 0.000009314 0.000042118 0.000015088 -0.000019101 -0.000000498 0.000006897 0.000033202 -0.000011537 -0.000041424 -0.000053944 0.000018040 -0.000002105 0.000016500 -0.000001578 -0.000034844 0.000038412 -0.000036196 0.000015182 -0.000001466 0.000018745 -0.000007689 -0.000002541 0.000000338 -0.000008240 0.000034905 0.000095742 -0.000009298 -0.000006112 0.000007522 -0.000004415 -0.000002512 0.000000849 -0.000004511 -0.000008359 0.000011059 -0.000005045 0.000007986 -0.000007950 -0.000004642 0.000006300 0.000002561 -0.000005273 0.000008150 -0.000005733 0.000006609 0.000004194 0.000004057 0.000007693 -0.000009014 0.000003858 0.000005131 -0.000000746 0.000007111 -0.000007816 0.000003847 0.000013592 -0.000003028 -0.000007296 0.000006171 -0.000013928 0.000007181 -0.000011214 0.000004683 -0.000019872 0.000002418 -0.000006942 -0.000019492 -0.000003562 -0.000009332 -0.000002769 -0.000003461 0.000001518 0.000004148 0.000008529 0.000016791 -0.000022423 0.000003193 -0.000000797 -0.000005725 0.000004549 0.000000172 -0.000006565 -0.000000687 -0.000004510 0.000002771 -0.000005900 0.000001050 -0.000008931 0.000004934 0.000009064 0.000003819 0.000002897 0.000002905 -0.000004194 0.000000666 0.000012299 -0.000020472 -0.000031638 387.1282999999997 AuxInfo=1/0/N:26,15,18,25,14,10,20,11,13,27,24,16,17,12,23,7,22,21,19,8,9,2,1,6,3,5,4/CRV:7.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:51ClClO1OO1O1CCCCCC3CCCC3C3CC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s8;s9;s10;s8;s3s11s13;s12s14;s9;s4s5s9;s12;s1s17;s21;s2s20s22;s22;s4;s24;s6s24;s7;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s18;s18;s18;s20;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000187525 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H24Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.1282999999997 0 1 AuxInfo=1/0/N:26,15,18,25,14,10,20,11,13,27,24,16,17,12,23,7,22,21,19,8,9,2,1,6,3,5,4/CRV:7.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:51ClClO1OO1O1CCCCCC3CCCC3C3CC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s8;s9;s10;s8;s3s11s13;s12s14;s9;s4s5s9;s12;s1s17;s21;s2s20s22;s22;s4;s24;s6s24;s7;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s18;s18;s18;s20;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9603.inp" -scrdir="/scratch/" chk=000187525-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 000187525 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000495 0.000104 0.082910 0.024258 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.780467e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2909.7347248326 334 768 334 108 108 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 51 51 51 1.00e+00 60 F C21H24Cl2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1282999999997 AuxInfo=1/0/N:26,15,18,25,14,10,20,11,13,27,24,16,17,12,23,7,22,21,19,8,9,2,1,6,3,5,4/CRV:7.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:51ClClO1OO1O1CCCCCC3CCCC3C3CC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s8;s9;s10;s8;s3s11s13;s12s14;s9;s4s5s9;s12;s1s17;s21;s2s20s22;s22;s4;s24;s6s24;s7;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s18;s18;s18;s20;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2897619 0.0952290 0.0810016 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= 23871 NPrTT= 118978 LenC2= 19859 LenP2D= 60479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.32D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 316 316 317 317 318 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2033.44597403389 -2032.78819556492 0.657778468962 -2031.94882970309 0.839365861832 -2033.79463096488 -1.845801261790 -2033.98550102949 -0.190870064611 -2034.00788028848 -0.022379258988 -2034.02918265452 -0.021302366043 -2034.03099346290 -0.001810808375 -2034.03149562603 -0.000502163130 -2034.03165492493 -0.000159298897 -2034.03170092549 -0.000046000563 -2034.03171356362 -0.000012638126 -2034.03186991130 -0.000156347682 -2034.03187942591 -0.000009514610 -2034.03187419546 0.000005230448 -2034.03188072643 -0.000006530973 -2034.03188094047 -0.000000214034 -2034.03188094790 -0.000000007433 -2034.03188094827 -0.000000000367 -2034.03188094832 -0.000000000053 -2034.03188094841 -0.000000000092 -2034.03188095 21 2.025957078850e+03 -1.060162138540e+04 3.631897700774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 939524096 MDV= 939294747 LenX= 939294747 LenY= 939182750 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523248 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= 730000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.44D-14 1.00D-09 XBig12= 4.30D+02 6.37D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.44D-14 1.00D-09 XBig12= 1.10D+02 1.63D+00. 153 vectors produced by pass 2 Test12= 2.44D-14 1.00D-09 XBig12= 3.60D-01 5.47D-02. 153 vectors produced by pass 3 Test12= 2.44D-14 1.00D-09 XBig12= 2.71D-04 1.22D-03. 103 vectors produced by pass 4 Test12= 2.44D-14 1.00D-09 XBig12= 3.01D-08 1.15D-05. 12 vectors produced by pass 5 Test12= 2.44D-14 1.00D-09 XBig12= 4.58D-12 2.86D-07. 3 vectors produced by pass 6 Test12= 2.44D-14 1.00D-09 XBig12= 2.79D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 730 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.155 -2.789 260.692 -16.212 2.218 185.519 475.438 -9.240 513.086 -48.264 16.903 339.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11832.200S 2017-10-12T06:10:04.000+02:00 -100.71973 -100.71699 -18.82306 -18.77596 -18.77120 -18.76649 -10.04005 -9.99989 -9.99548 -9.98349 -9.98214 -9.96472 -9.95375 -9.95247 -9.94976 -9.94365 -9.94135 -9.93689 -9.92857 -9.92699 -9.91823 -9.91778 -9.91767 -9.91089 -9.90407 -9.89836 -9.89385 -9.19879 -9.19602 -7.02418 -7.02165 -7.01101 -7.01068 -7.00799 -7.00792 -1.02367 -0.96492 -0.96126 -0.94508 -0.84238 -0.80583 -0.80160 -0.76956 -0.74943 -0.73731 -0.73123 -0.68926 -0.68051 -0.67321 -0.66532 -0.63594 -0.63519 -0.60624 -0.58669 -0.57596 -0.57005 -0.54864 -0.52777 -0.50805 -0.49731 -0.47951 -0.47623 -0.46550 -0.45296 -0.44075 -0.43453 -0.42969 -0.42450 -0.42255 -0.42010 -0.41114 -0.41013 -0.40221 -0.39913 -0.39360 -0.39210 -0.38968 -0.38286 -0.37353 -0.36506 -0.36176 -0.35720 -0.35611 -0.35202 -0.34778 -0.34627 -0.34371 -0.34123 -0.33178 -0.32875 -0.32713 -0.32426 -0.32080 -0.31931 -0.31387 -0.31201 -0.29393 -0.28701 -0.28611 -0.28259 -0.27899 -0.27735 -0.27181 -0.24202 -0.23671 -0.22744 -0.21020 -0.20629 -0.08277 -0.08231 -0.06369 -0.05976 -0.05838 -0.04902 -0.00717 0.02143 0.05359 0.05959 0.07046 0.07677 0.08868 0.09168 0.09624 0.09695 0.10100 0.10514 0.10910 0.11233 0.11375 0.12104 0.12545 0.12828 0.12992 0.13304 0.13914 0.14030 0.14560 0.15092 0.15209 0.15605 0.15895 0.16479 0.16533 0.17219 0.17517 0.17874 0.18155 0.18506 0.18954 0.19385 0.19668 0.20284 0.20537 0.20805 0.21837 0.22192 0.22733 0.22953 0.23699 0.23939 0.24249 0.24962 0.25346 0.26479 0.26843 0.26915 0.27974 0.28118 0.28927 0.29242 0.29671 0.30082 0.30948 0.31761 0.31899 0.32786 0.32867 0.33475 0.33531 0.33858 0.34588 0.35740 0.35857 0.36247 0.36907 0.37888 0.38233 0.38904 0.39697 0.39730 0.40335 0.40565 0.42076 0.42695 0.43126 0.43273 0.44168 0.44803 0.45918 0.46271 0.46932 0.47131 0.47978 0.48503 0.48997 0.50307 0.50507 0.51146 0.51572 0.52254 0.53098 0.54091 0.54244 0.54988 0.55694 0.56086 0.56603 0.57535 0.58656 0.59090 0.60582 0.62029 0.63307 0.63480 0.65972 0.67187 0.67646 0.68884 0.70548 0.71763 0.72320 0.72889 0.73208 0.74071 0.76183 0.77596 0.79242 0.80896 0.81767 0.82504 0.83084 0.83561 0.84907 0.85720 0.85955 0.86492 0.88594 0.89400 0.90447 0.91433 0.92548 0.94134 0.94443 0.95300 0.96295 0.97798 0.99414 1.00038 1.00985 1.01247 1.02532 1.03731 1.04730 1.04935 1.05535 1.07659 1.08482 1.09156 1.09661 1.10583 1.12004 1.12809 1.13742 1.14296 1.14667 1.15192 1.17269 1.18079 1.19083 1.20085 1.21595 1.23513 1.25696 1.26252 1.28737 1.29313 1.31271 1.34663 1.36531 1.37165 1.39632 1.44331 1.47830 1.50148 1.54349 1.68658 1.69191 1.69590 1.76044 5.87725 5.89057 5.90181 5.91085 5.94965 5.96278 8.85027 8.88781 22.29770 22.44987 22.46595 22.49245 22.50226 22.54277 22.57598 22.58133 22.60101 22.60889 22.63075 22.63991 22.65422 22.66452 22.67224 22.69547 22.70464 22.71718 22.74946 22.78241 22.81715 41.50251 41.52411 41.53521 41.55703 217.75563 217.80320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl Cl O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.048902 -0.038286 -0.176472 -0.286798 -0.210779 -0.165570 -0.112422 0.172124 0.176493 -0.548344 -0.587607 0.334246 -0.578930 -0.572548 -0.767886 0.149092 0.355955 -0.759862 0.158501 -0.371821 -0.641494 0.803579 -0.446302 -0.290147 -0.499994 -0.712748 -0.092270 0.247490 0.236213 0.228803 0.245186 0.240345 0.251341 0.262173 0.246684 0.257047 0.229788 0.244321 0.234674 0.239877 0.223869 0.248340 0.258872 0.268688 0.243060 0.234471 0.246244 0.235663 0.219990 0.241897 0.174156 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O O C C C C C C C C C C C C C C C C C C C C C -0.048902 -0.038286 -0.176472 -0.286798 -0.210779 -0.165570 0.135068 0.172124 0.176493 -0.083328 -0.102077 0.334246 -0.065416 -0.068817 -0.059103 0.149092 0.355955 -0.047775 0.158501 -0.112949 -0.641494 0.803579 -0.446302 -0.021459 0.223781 -0.015197 0.081886 0.00000 2.40684405e-01 -1.57960812e+00 1.49549863e+00 3.16155347e+02 -2.78854337e+00 2.60692129e+02 -1.62122130e+01 2.21803381e+00 1.85518960e+02 -3.3612 0.0011 0.0019 0.0021 0.7527 6.1036 25.3301 30.0830 36.6488 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2226 30.0049 36.6322 50.3852 61.8770 64.6924 68.2006 80.4094 91.9083 95.5057 113.3095 122.5510 136.1606 145.7461 160.9530 170.5684 181.2255 182.3750 185.8780 200.6289 211.6322 216.2421 238.0538 267.0032 280.4793 286.7906 288.2114 309.5773 328.7352 335.6049 352.2630 371.1273 389.6610 395.9346 406.5142 421.7627 434.6066 466.6304 476.6016 493.4117 519.4596 539.9132 557.2497 568.8001 628.4906 637.0550 651.0334 671.1526 678.4092 711.1264 732.9246 748.8107 764.5685 778.0717 803.4406 829.5609 852.3929 864.1188 880.6400 887.2360 901.6758 906.7759 918.2429 937.3285 946.1886 950.4774 970.9154 992.6189 1017.0186 1031.7859 1041.6761 1075.0971 1085.1774 1089.7708 1100.9184 1111.8209 1113.6829 1118.8460 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