Gaussian 09 GINC-KIMIK2075 CBGUSER 000205705 EM64L-G09RevD.01 15-Nov-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 282.2307999999998 0 1 AuxInfo=1/0/N:16,9,8,23,22,18,21,20,19,13,5,6,10,11,14,15,4,17,3,12,7,2,1/E:(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,20.3,21.3/rA:52ONCCCCC3CCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s5;s3;s4;s4;s2;s2;s7;s7;s1s10;s1s11;s8;s12;s13;s12;s17s18;s17;s19;s21s22;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8845.inp" -scrdir="/scratch/" chk=000205705.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 000205705 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 16 14 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 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 14 15 6 10 11 4 5 7 24 8 9 25 6 26 27 28 29 12 13 16 30 31 32 33 34 14 35 36 15 37 38 17 19 18 39 40 41 42 43 44 45 46 20 21 20 47 22 48 49 23 50 23 51 52 1.4426 1.4425 1.5013 1.5 1.5013 1.5562 1.5446 1.5173 1.1265 1.5448 1.535 1.1168 1.5385 1.1097 1.1066 1.111 1.1147 1.4413 1.3789 1.5269 1.1093 1.1067 1.0957 1.0962 1.0956 1.5365 1.1114 1.1112 1.5365 1.1108 1.1126 1.4201 1.4323 1.4222 1.089 1.1036 1.1041 1.1041 1.1038 1.0959 1.0957 1.096 1.4304 1.4327 1.3715 1.089 1.3712 1.0983 1.0878 1.3716 1.0885 1.4253 1.0878 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 10 4 4 4 5 5 7 3 3 3 8 8 9 3 3 3 6 6 26 2 2 2 5 5 28 3 3 12 4 4 4 16 16 30 4 4 4 32 32 33 2 2 2 14 14 35 2 2 2 15 15 37 7 7 17 7 7 18 1 1 1 10 10 40 1 1 1 11 11 42 8 8 8 44 44 45 12 12 20 13 13 20 12 12 22 17 17 18 17 17 23 19 19 23 21 21 22 1 2 2 2 3 3 3 3 3 3 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 11 11 5 7 24 7 24 24 8 9 25 9 25 25 6 26 27 26 27 27 5 28 29 28 29 29 12 13 13 16 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 17 19 19 18 39 39 10 40 41 40 41 41 11 42 43 42 43 43 44 45 46 45 46 46 20 21 21 20 47 47 22 48 48 18 49 49 23 50 50 23 51 51 22 52 52 112.3175 111.2578 110.3929 109.7089 111.7326 111.9579 107.2326 109.2173 107.1304 109.4174 110.4348 110.4659 108.6106 110.2203 108.5908 108.457 112.3007 109.3189 110.2243 109.8964 108.9649 105.9375 110.5758 112.8757 108.3146 109.529 108.9839 106.4071 120.137 120.5516 119.3044 112.5329 109.8924 109.8294 108.9461 109.9327 105.4614 110.9859 111.5956 111.6195 107.5847 107.37 107.4697 108.6641 108.1961 112.9571 109.8871 109.7648 107.3321 108.6588 113.0328 108.2184 109.79 109.6717 107.4193 119.2252 122.4171 118.3572 121.2008 120.5425 118.2548 110.6129 102.3751 108.9125 112.3068 111.7767 110.43 110.7649 108.8947 102.3686 111.7251 112.2445 110.4235 111.7628 111.6013 110.947 107.5102 107.4004 107.3948 119.7002 119.4817 120.8179 120.5006 118.6075 120.8918 121.1471 117.9316 120.9175 120.0622 118.8384 121.0994 120.5842 118.5128 120.903 120.2486 120.9258 118.8254 120.1783 120.9995 118.8222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 5 5 5 7 7 7 24 24 24 4 4 4 7 7 7 24 24 24 4 4 5 5 24 24 3 3 3 9 9 9 25 25 25 3 3 3 8 8 8 25 25 25 3 3 3 26 26 26 27 27 27 3 3 13 13 3 3 12 12 4 4 4 30 30 30 31 31 31 2 2 2 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 7 7 19 19 7 7 17 17 7 7 39 39 12 12 21 21 12 12 20 20 13 13 47 47 12 12 48 48 17 17 50 50 19 19 51 51 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 14 14 14 15 15 15 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 10 40 41 11 42 43 5 28 29 5 28 29 14 35 36 14 35 36 15 37 38 15 37 38 8 9 25 8 9 25 8 9 25 6 26 27 6 26 27 6 26 27 12 13 12 13 12 13 16 30 31 16 30 31 16 30 31 32 33 34 32 33 34 32 33 34 2 28 29 2 28 29 2 28 29 17 19 17 19 18 39 18 39 44 45 46 44 45 46 44 45 46 1 40 41 1 40 41 1 40 41 1 42 43 1 42 43 1 42 43 20 21 20 21 22 48 22 48 20 47 20 47 18 49 18 49 23 50 23 50 17 49 17 49 23 51 23 51 22 52 22 52 21 52 21 52 -58.2463 -178.0943 64.9736 58.1258 -65.1172 177.9688 -75.8011 47.2869 164.841 162.147 -74.765 42.7891 178.3942 59.1205 -59.5521 -59.1583 -178.432 62.8955 -178.0873 59.7803 -59.0617 58.9528 -63.1796 177.9784 177.315 -60.4939 58.3381 54.4434 176.6345 -64.5334 -65.5798 56.6114 175.4434 167.7932 45.5467 -70.5088 -67.7882 169.9653 53.9098 50.6263 -71.6201 172.3243 -128.2791 52.6945 107.4344 -71.5919 -9.5413 171.4324 -168.0499 -46.4528 69.1326 69.6147 -168.7882 -53.2028 -49.0611 72.536 -171.8785 178.4613 58.4716 -61.8051 -59.2217 -179.2114 60.512 59.5359 -60.4538 179.2696 -65.5153 169.4752 53.4377 56.403 -68.6065 175.3561 172.0708 47.0613 -68.9762 179.9922 -0.2953 -0.9693 178.7432 179.8223 -0.6724 0.7879 -179.7068 -61.4023 59.0294 178.7561 176.464 -63.1044 56.6223 61.3572 -178.2111 -58.4844 58.0159 171.707 -63.5292 176.2254 -70.0835 54.6803 -65.9597 47.7315 172.4953 -57.6653 63.928 -171.4047 66.4174 -171.9893 -47.3219 -175.7747 -54.1814 70.4859 0.5254 -179.6596 -179.1987 0.6163 179.8026 -0.905 -0.4825 178.8099 -0.1473 179.7185 -179.6635 0.2022 0.1107 -179.9234 -179.7017 0.2642 -0.3017 179.6385 179.5112 -0.5486 -0.3118 179.7231 179.8256 -0.1395 0.0205 -179.7995 -179.2508 0.9292 -0.1681 179.8345 179.8931 -0.1042 0.3121 -179.6905 -179.8641 0.1332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 96711 LenC2= 17343 LenP2D= 54245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.65D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00234 0.00263 0.00395 0.00421 0.00452 0.00573 0.00693 0.00823 0.00994 0.01195 0.01442 0.01673 0.01711 0.01724 0.01865 0.01922 0.01953 0.01975 0.01997 0.02073 0.02103 0.02104 0.02135 0.02178 0.02242 0.02278 0.03067 0.03351 0.03443 0.03492 0.04006 0.04238 0.04595 0.04745 0.04783 0.04804 0.04875 0.04984 0.05128 0.05288 0.05360 0.05406 0.05452 0.05513 0.05546 0.05580 0.05722 0.06190 0.06242 0.06356 0.08303 0.08540 0.08600 0.08690 0.08884 0.08969 0.09340 0.10842 0.11629 0.11750 0.12337 0.12425 0.12967 0.13264 0.14889 0.15204 0.15759 0.15960 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16007 0.16057 0.16062 0.16172 0.16599 0.17354 0.17618 0.19004 0.21161 0.21695 0.21975 0.22081 0.22504 0.22595 0.23502 0.24189 0.24581 0.25150 0.25415 0.27592 0.27920 0.28294 0.28640 0.28839 0.28935 0.29342 0.29801 0.29975 0.30992 0.31214 0.31588 0.31959 0.32044 0.32123 0.32241 0.32400 0.32458 0.32496 0.32524 0.32681 0.32695 0.32946 0.32964 0.33226 0.33269 0.33281 0.33286 0.33449 0.34043 0.34139 0.34142 0.34163 0.34237 0.34336 0.34375 0.34893 0.34936 0.34985 0.35006 0.35061 0.35085 0.36971 0.37847 0.38143 0.38781 0.39731 0.40264 0.41240 0.42558 0.45272 0.48067 0.48468 0.48801 0.49905 RFO step: Lambda=-1.27438205D-07. 1 2 0.00103897 0.00000061 0.00000033 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.78045 2.78454 2.80931 2.80733 2.80922 2.97110 2.94411 2.90588 2.08885 2.94167 2.92645 2.10123 2.91855 2.08823 2.09554 2.11698 2.09026 2.74088 2.65443 2.91882 2.09054 2.09878 2.08694 2.08670 2.09397 2.90600 2.08960 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0.00007 0.00025 0.00023 0.00004 0.00022 0.00020 0.00003 0.00021 0.00018 -0.00022 -0.00034 -0.00037 -0.00017 -0.00029 -0.00032 -0.00018 -0.00030 -0.00033 -0.00010 -0.00014 0.00006 0.00002 0.00012 -0.00002 -0.00005 -0.00019 0.00002 0.00003 0.00014 0.00015 0.00001 -0.00011 0.00005 -0.00007 0.00000 -0.00001 -0.00004 -0.00006 0.00003 0.00015 0.00002 0.00014 0.00006 -0.00006 0.00019 0.00008 0.00001 0.00004 0.00002 0.00005 -0.00004 -0.00007 0.00008 0.00005 2.78041 2.78445 2.80938 2.80744 2.80933 2.97124 2.94430 2.90579 2.08881 2.94165 2.92651 2.10128 2.91850 2.08821 2.09548 2.11700 2.09025 2.74087 2.65435 2.91880 2.09050 2.09875 2.08690 2.08660 2.09392 2.90595 2.08958 2.11694 2.90297 2.11546 2.09004 2.75087 2.71890 2.69571 2.07219 2.08387 2.10193 2.10123 2.08350 2.08871 2.09181 2.08941 2.70691 2.71300 2.63566 2.07064 2.63993 2.06600 2.07224 2.63590 2.07290 2.70297 2.07127 2.07055 1.91185 1.97772 1.95667 1.92062 1.97198 1.94423 1.85538 1.92563 1.85223 1.90999 1.92583 1.95352 1.88966 1.92983 1.87733 1.88515 1.97972 1.91151 1.91880 1.90914 1.88459 1.85586 1.97595 1.93869 1.87525 1.90400 1.90007 1.86615 2.14578 2.07189 2.06552 1.99875 1.90065 1.89621 1.89406 1.91345 1.85537 1.93432 1.96433 1.93121 1.86570 1.87829 1.88653 1.92063 1.91306 1.94051 1.90181 1.90501 1.88204 1.92291 1.94636 1.89759 1.90299 1.90463 1.88866 2.08141 2.14986 2.05191 2.13512 2.08064 2.06737 1.94504 1.84104 1.91382 1.94016 1.90965 1.91307 1.94388 1.91356 1.84050 1.91046 1.94134 1.91298 1.96153 1.93416 1.93301 1.88069 1.87311 1.87797 2.09112 2.08793 2.10413 2.09579 2.08632 2.10104 2.11984 2.08218 2.08050 2.09698 2.07761 2.10858 2.11329 2.06804 2.10185 2.10519 2.09140 2.08660 2.08796 2.10254 2.09266 -1.00469 -3.11215 1.11236 1.00297 -1.11416 3.11088 -1.27751 0.87171 2.90716 2.81872 -1.31525 0.72020 3.07848 0.98725 -1.09189 -0.99852 -3.08975 1.11429 -3.06633 1.10116 -0.97985 0.99887 -1.11683 3.08535 -3.08194 -0.92493 1.15099 1.02207 -3.10410 -1.02818 -1.05731 1.09970 -3.10757 3.04684 0.90863 -1.12447 -1.04710 3.09787 1.06478 1.02033 -1.11787 3.13221 -2.10394 1.03398 1.97435 -1.17091 -0.05740 3.08052 -2.94236 -0.81860 1.19525 1.17015 -2.98928 -0.97543 -0.88450 1.23926 -3.03008 -3.02505 1.16991 -0.94280 -0.87029 -2.95852 1.21196 1.17955 -0.90868 -3.02138 -1.05652 3.05841 1.02780 1.08300 -1.08526 -3.11586 3.09564 0.92739 -1.10322 3.10615 -0.04029 -0.03179 3.10496 -3.11782 0.01266 0.02027 -3.13243 -1.11381 0.99157 3.07449 3.04202 -1.13579 0.94713 1.02244 3.12782 -1.07245 1.01252 3.06087 -1.10695 3.11056 -1.12428 0.99109 -1.12144 0.92691 3.04227 -1.00979 1.10915 -3.05748 1.13159 -3.03265 -0.91609 -3.09198 -0.97305 1.14351 0.02094 -3.12440 -3.11608 0.02177 3.12634 -0.05472 -0.02002 3.08211 0.00324 3.13635 -3.12732 0.00579 0.00256 -3.14148 -3.13525 0.00389 -0.00712 3.13558 3.13069 -0.00979 -0.01482 3.12926 3.13532 -0.00378 0.00328 -3.14148 -3.09889 0.03954 -0.01012 3.13884 3.13034 -0.00388 0.01224 -3.13668 -3.12620 0.00807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000014 0.005615 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.094945e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 14 15 6 10 11 4 5 7 24 8 9 25 6 26 27 28 29 12 13 16 30 31 32 33 34 14 35 36 15 37 38 17 19 18 39 40 41 42 43 44 45 46 20 21 20 47 22 48 49 23 50 23 51 52 1.4714 1.4735 1.4866 1.4856 1.4866 1.5722 1.558 1.5377 1.1054 1.5567 1.5486 1.1119 1.5444 1.105 1.1089 1.1203 1.1061 1.4504 1.4047 1.5446 1.1063 1.1106 1.1044 1.1042 1.1081 1.5378 1.1058 1.1202 1.5362 1.1194 1.106 1.4557 1.4388 1.4266 1.0966 1.1027 1.1123 1.1119 1.1025 1.1053 1.107 1.1057 1.4325 1.4357 1.3948 1.0958 1.397 1.0933 1.0966 1.3949 1.0969 1.4304 1.0961 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 14 6 6 10 4 4 4 5 5 7 3 3 3 8 8 9 3 3 3 6 6 26 2 2 2 5 5 28 3 3 12 4 4 4 16 16 30 4 4 4 32 32 33 2 2 2 14 14 35 2 2 2 15 15 37 7 7 17 7 7 18 1 1 1 10 10 40 1 1 1 11 11 42 8 8 8 44 44 45 12 12 20 13 13 20 12 12 22 17 17 18 17 17 23 19 19 23 21 21 22 1 2 2 2 3 3 3 3 3 3 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 11 11 5 7 24 7 24 24 8 9 25 9 25 25 6 26 27 26 27 27 5 28 29 28 29 29 12 13 13 16 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 17 19 19 18 39 39 10 40 41 40 41 41 11 42 43 42 43 43 44 45 46 45 46 46 20 21 21 20 47 47 22 48 48 18 49 49 23 50 50 23 51 51 22 52 52 109.5408 113.3148 112.1029 110.0509 112.9868 111.3928 106.3115 110.3237 106.1282 109.4349 110.3313 111.9256 108.279 110.5808 107.559 108.0094 113.4205 109.5146 109.9467 109.3959 107.9739 106.337 113.2231 111.0835 107.4444 109.0785 108.8633 106.9226 122.9383 118.7143 118.3471 114.5155 108.9037 108.6447 108.5294 109.6288 106.3009 110.8257 112.5382 110.6567 106.9056 107.6158 108.0894 110.0496 109.6068 111.177 108.9708 109.1509 107.8305 110.18 111.5126 108.7179 109.0345 109.1373 108.2073 119.2564 123.1743 117.5688 122.3317 119.2123 118.4531 111.4408 105.4768 109.661 111.1619 109.4169 109.6114 111.3778 109.6414 105.4451 109.4653 111.2304 109.6054 112.3861 110.8186 110.7568 107.7544 107.3212 107.5996 119.812 119.6277 120.5599 120.0798 119.5394 120.379 121.4569 119.296 119.2094 120.1483 119.0398 120.8118 121.083 118.4891 120.4279 120.617 119.8288 119.554 119.6322 120.4653 119.9012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 14 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 5 5 5 7 7 7 24 24 24 4 4 4 7 7 7 24 24 24 4 4 5 5 24 24 3 3 3 9 9 9 25 25 25 3 3 3 8 8 8 25 25 25 3 3 3 26 26 26 27 27 27 3 3 13 13 3 3 12 12 4 4 4 30 30 30 31 31 31 2 2 2 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 7 7 19 19 7 7 17 17 7 7 39 39 12 12 21 21 12 12 20 20 13 13 47 47 12 12 48 48 17 17 50 50 19 19 51 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 14 14 14 15 15 15 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 10 40 41 11 42 43 5 28 29 5 28 29 14 35 36 14 35 36 15 37 38 15 37 38 8 9 25 8 9 25 8 9 25 6 26 27 6 26 27 6 26 27 12 13 12 13 12 13 16 30 31 16 30 31 16 30 31 32 33 34 32 33 34 32 33 34 2 28 29 2 28 29 2 28 29 17 19 17 19 18 39 18 39 44 45 46 44 45 46 44 45 46 1 40 41 1 40 41 1 40 41 1 42 43 1 42 43 1 42 43 20 21 20 21 22 48 22 48 20 47 20 47 18 49 18 49 23 50 23 50 17 49 17 49 23 51 23 51 22 52 22 52 21 52 21 -57.5643 -178.3066 63.7397 57.4628 -63.8476 178.2332 -73.2008 49.9351 166.5602 161.4906 -75.3735 41.2516 176.3976 56.572 -62.5449 -57.1994 -177.025 63.8581 -175.7033 63.0748 -56.145 57.2144 -64.0075 176.7727 -176.5744 -52.9836 65.9598 58.579 -177.8302 -58.8868 -60.5636 63.0272 -178.0294 174.6069 52.0945 -64.3988 -59.9677 177.5199 61.0266 58.487 -64.0254 179.4813 -120.5533 59.2385 113.1222 -67.086 -3.2892 176.5027 -168.5779 -46.8849 68.4976 67.0552 -171.2518 -55.8693 -50.6684 71.0246 -173.5929 -173.2399 67.1099 -53.9363 -49.7896 -169.4398 69.514 67.6575 -51.9928 -173.0389 -60.6032 175.1612 58.8246 61.9749 -62.2607 -178.5973 177.2985 53.0628 -63.2738 177.9627 -2.3052 -1.8299 177.9023 -178.6334 0.7368 1.1681 -179.4617 -63.851 56.7755 176.1192 174.2514 -65.122 54.2216 58.5407 179.1672 -61.4891 58.009 175.3603 -63.4371 178.2197 -64.4289 56.7737 -64.2552 53.0962 174.2988 -57.8441 63.5689 -175.1594 64.8453 -173.7417 -52.4699 -177.1475 -55.7345 65.5372 1.2055 -179.0069 -178.5416 1.246 179.1191 -3.134 -1.1445 176.6023 0.1842 179.6978 -179.1905 0.323 0.1463 -179.9873 -179.6393 0.2271 -0.4081 179.6564 179.3779 -0.5576 -0.8513 179.2847 179.6393 -0.2247 0.1844 -179.9904 -177.5643 2.2609 -0.5801 179.8403 179.3542 -0.2255 0.7034 -179.7146 -179.1223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:16,9,8,23,22,18,21,20,19,13,5,6,10,11,14,15,4,17,3,12,7,2,1/E:(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,20.3,21.3/rA:52ONCCCCC3CCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s5;s3;s4;s4;s2;s2;s7;s7;s1s10;s1s11;s8;s12;s13;s12;s17s18;s17;s19;s21s22;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3036608 0.2061658 0.1490026 -9.91539 -9.91439 -9.90879 -9.90710 -9.90429 -9.90054 -9.89955 -9.89942 -9.89942 -9.89719 -9.89516 -9.89445 -9.89444 -9.89303 -9.88881 -9.87786 -9.87442 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6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.9672 0.5928 -1.0076 1.5173 -149.7080 -131.2135 -138.3601 5.8559 1.8457 -3.2298 -9.9475 8.5470 1.4005 5.8559 1.8457 -3.2298 -125.5841 -83.1332 -5.3997 -7.7164 -1.0173 -37.0782 -3.1323 -13.7419 6.4662 1.7210 -6188.9318 -3750.1966 -1210.5750 300.5347 -17.4259 104.0869 -113.6675 -7.8787 -54.6810 -1483.1419 -1117.5477 -829.9553 8.9127 12.1862 -1.6527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:16,9,8,23,22,18,21,20,19,13,5,6,10,11,14,15,4,17,3,12,7,2,1/E:(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,20.3,21.3/rA:52ONCCCCC3CCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s5;s3;s4;s4;s2;s2;s7;s7;s1s10;s1s11;s8;s12;s13;s12;s17s18;s17;s19;s21s22;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2894412 0.2082787 0.1521909 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= 283 283 284 284 284 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 19306 NPrTT= 96711 LenC2= 17358 LenP2D= 54112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.77D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 283 283 283 284 284 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -945.878896854051 -946.021341086366 -0.142444232315 -946.276302766199 -0.254961679833 -946.277567037036 -0.001264270837 -946.287128844436 -0.009561807400 -946.287961841397 -0.000832996962 -946.288044193768 -0.000082352371 -946.288051777352 -0.000007583584 -946.288165358834 -0.000113581481 -946.288173599043 -0.000008240209 -946.288172682469 0.000000916573 -946.288173810178 -0.000001127708 -946.288173823128 -0.000000012950 -946.288173823725 -0.000000000597 -946.288173823891 -0.000000000166 -946.288173823896 -0.000000000005 -946.288173824 16 9.420216358187e+02 -6.212403603509e+03 2.317510810607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270942 IEndB= 270942 NGot= 402653184 MDV= 402482115 LenX= 402482115 LenY= 402398730 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. -3.80535962e-01 2.33231917e-01 -3.96416179e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 7 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 1 1 1 1 1 0.018708238 -0.005089322 -0.000853526 0.004696383 -0.005396233 -0.015903625 0.005327517 0.001827299 0.005729489 0.000393301 -0.003905393 0.001270126 0.004963613 0.002715719 -0.002966745 -0.004519267 -0.001588387 0.006147044 0.013967957 -0.003437320 0.012084346 -0.004458722 -0.004384809 -0.001972761 -0.001067412 0.004653498 -0.002627426 -0.008644529 0.005883628 0.009901219 -0.008554709 -0.000894273 0.009487145 0.007856889 0.009136638 0.002011036 -0.010355319 0.000997638 -0.009123766 0.006715677 0.006587268 -0.004278450 0.001977467 -0.009738577 -0.005198060 -0.002094430 0.001607369 0.004985578 -0.013368106 -0.012442617 -0.004202734 -0.002641725 0.015047156 -0.009087196 0.005190775 0.019961199 -0.003442605 0.000740120 -0.014610026 0.007469512 -0.011073958 0.005152108 -0.010089934 0.000941159 -0.014234977 0.007202537 0.010339351 -0.007814834 0.010862670 -0.006509829 0.008743484 -0.010805076 0.001107738 -0.000981177 0.002801755 -0.000522070 -0.004257261 -0.002704651 -0.001639511 -0.000361583 -0.000590960 0.005066067 -0.000281441 -0.001763587 0.004143920 0.003590433 0.001479064 0.001078475 0.002084786 -0.000632758 0.002827949 0.000152404 0.000880352 -0.001138811 0.005671560 0.000896236 0.002830833 0.004027571 -0.002523466 0.002883032 -0.004466034 0.005762838 0.002725783 -0.002972222 0.000723130 0.000875542 -0.003481145 -0.003283565 0.002953221 0.002011375 -0.002968934 0.002896287 0.002745304 0.000096460 0.000648114 0.004497060 -0.001445358 -0.003703816 0.006576551 0.000335058 -0.004567218 0.004760421 0.002052518 -0.006461202 -0.001390439 0.002417921 -0.006667944 -0.003434733 0.000533544 0.002862694 0.005027480 0.002098531 -0.003403386 0.001129201 -0.006160828 -0.004247099 -0.000328965 0.004955350 -0.003923146 0.000287586 -0.002934077 -0.000534683 -0.006284147 0.001029020 -0.004246935 -0.003905999 -0.001352893 -0.003987117 -0.003686846 -0.001258929 0.004411040 -0.000585761 0.003405453 -0.000798200 -0.004920213 0.001553978 0.019961199 0.005960298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -946.299277558048 -946.299354715756 -0.000077157707 -946.299356348362 -0.000001632606 -946.299530522488 -0.000174174126 -946.299535729095 -0.000005206607 -946.299531270030 0.000004459065 -946.299536908119 -0.000005638090 -946.299537034107 -0.000000125988 -946.299537035969 -0.000000001861 -946.299537036119 -0.000000000150 -946.299537036139 -0.000000000020 -946.299537036 11 9.412561229212e+02 -6.185005525301e+03 2.304270091103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270942 IEndB= 270942 NGot= 402653184 MDV= 402482115 LenX= 402482115 LenY= 402398730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755215 -13.991144 -9.937347 -9.935046 -9.919449 -9.916456 -9.915664 -9.913719 -9.913502 -9.910699 -9.904515 -9.903907 -9.903299 -9.903236 -9.901864 -9.899214 -9.899062 -9.898522 -9.897897 -9.892096 -9.881163 -9.879292 -9.876087 -0.928489 -0.836243 -0.791918 -0.751550 -0.733423 -0.700984 -0.695454 -0.687981 -0.667482 -0.655251 -0.645043 -0.621677 -0.594464 -0.582972 -0.561463 -0.556611 -0.550622 -0.534485 -0.509514 -0.498432 -0.487736 -0.460084 -0.451860 -0.441967 -0.436172 -0.420409 -0.417223 -0.413185 -0.406052 -0.403581 -0.393379 -0.387355 -0.378257 -0.372990 -0.370157 -0.365911 -0.359970 -0.354277 -0.347679 -0.344688 -0.340875 -0.333122 -0.331054 -0.323494 -0.319579 -0.314371 -0.311600 -0.310673 -0.300028 -0.293707 -0.289087 -0.286405 -0.278394 -0.267990 -0.266093 -0.261734 -0.252503 -0.244152 -0.219343 -0.199868 -0.188058 -0.167309 -0.066916 -0.039602 -0.006983 0.048197 0.055494 0.074924 0.079878 0.087999 0.088241 0.097536 0.104876 0.107313 0.110778 0.112421 0.118630 0.122301 0.122560 0.124589 0.129325 0.129848 0.134086 0.136980 0.140968 0.147451 0.148513 0.155137 0.155995 0.159864 0.165805 0.166959 0.177334 0.179320 0.181691 0.184677 0.192110 0.192712 0.196646 0.198553 0.202749 0.207174 0.209543 0.211879 0.214052 0.218833 0.229334 0.232012 0.233392 0.239610 0.243863 0.245423 0.248389 0.255273 0.268829 0.271596 0.279373 0.282570 0.287817 0.295686 0.301272 0.309254 0.311294 0.317020 0.318341 0.321267 0.328183 0.335316 0.337490 0.344212 0.347975 0.351456 0.356655 0.361077 0.362797 0.369953 0.373294 0.376381 0.383872 0.388727 0.390194 0.391930 0.401854 0.409032 0.415020 0.419503 0.421618 0.430321 0.431989 0.434305 0.435715 0.446073 0.455792 0.457856 0.463758 0.472342 0.479348 0.490242 0.492277 0.503037 0.508057 0.513484 0.525592 0.534816 0.542695 0.559376 0.580415 0.580732 0.588975 0.596075 0.615799 0.621648 0.629208 0.634548 0.650634 0.666118 0.669759 0.697025 0.711853 0.729496 0.736558 0.747309 0.781638 0.788313 0.825124 0.835636 0.842080 0.859327 0.869218 0.893767 0.900532 0.905125 0.919301 0.926738 0.932443 0.942810 0.956513 0.963428 0.979475 0.980384 0.996347 1.009176 1.013406 1.026356 1.040605 1.044703 1.060341 1.064919 1.073746 1.079684 1.084435 1.100357 1.106292 1.118000 1.127300 1.138328 1.145149 1.156968 1.161752 1.174115 1.179926 1.191773 1.197094 1.200229 1.224446 1.240612 1.256602 1.270580 1.284428 1.297430 1.302049 1.319062 1.343473 1.381662 1.396649 1.459518 1.478294 1.500976 1.529445 1.572984 1.589407 1.716991 22.312107 22.473461 22.482825 22.529243 22.561556 22.580920 22.586897 22.593451 22.614431 22.618823 22.635375 22.655758 22.676441 22.683636 22.687275 22.692022 22.717906 22.731789 22.757236 22.778364 22.808051 31.541903 41.529437 29.118284 22.049458 15.958496 15.958296 15.957319 15.957283 15.957969 15.953701 15.953197 15.954228 15.955433 15.955099 15.954352 15.955346 15.954169 15.953551 15.953934 15.957173 15.959156 15.956561 15.958010 15.956539 15.957497 2.394327 1.812181 1.463348 1.416856 1.447936 1.453396 1.496211 1.523098 1.635290 1.552289 1.475302 1.586898 1.473912 1.543061 1.468274 1.442187 1.476017 1.389800 1.394528 1.287339 1.267323 1.069521 1.404138 1.188041 1.182187 1.273354 1.209304 1.122626 1.022755 1.163491 1.163681 1.216694 1.244053 1.173216 1.182590 1.416041 1.123170 1.288743 1.188294 1.248864 1.121840 1.170051 1.220863 1.253384 1.255626 1.217024 1.209589 1.243307 1.324332 1.424654 1.268508 1.094898 1.214259 1.297528 1.317182 1.377218 1.980370 1.193355 1.168774 2.224398 1.246631 1.678890 1.394345 1.419121 1.426799 1.578835 1.890860 1.153183 1.117900 1.193119 1.102670 1.233991 1.125344 1.219439 1.205845 1.120293 1.251267 1.236448 1.222808 1.194870 1.231870 1.236162 1.194477 1.209985 1.220809 1.291319 1.209269 1.269156 1.194909 1.229051 1.501122 1.231463 1.264939 1.410185 1.322448 1.295472 1.208550 1.406059 1.333708 1.340799 1.219164 1.360392 1.297883 1.299424 1.302431 1.308538 1.222951 1.238714 1.492565 1.385472 1.189653 1.393163 1.444968 1.154883 1.424991 1.515854 1.421923 1.298806 1.410641 1.506076 1.414316 1.543947 1.489241 1.776201 1.646688 1.954652 1.599009 1.895921 1.607283 1.916115 1.869601 1.680001 1.805701 1.844612 1.790743 1.706761 1.733602 1.697137 1.808715 1.764945 1.583193 2.084034 2.331733 2.244903 1.851407 1.793900 1.985401 2.139806 2.298738 2.248473 2.152298 2.011881 2.125753 1.923290 1.905026 1.895353 2.107230 2.079092 1.964816 1.877585 2.036388 2.057402 1.931442 2.012865 1.901474 2.032873 2.031852 2.112217 1.983734 2.029887 2.145718 2.136794 2.272117 2.078726 3.324491 2.143767 2.455139 2.531642 2.477588 2.370777 2.444633 2.208167 2.037034 2.391504 2.424704 2.428453 2.367766 2.698790 2.701919 2.933747 2.866685 2.771796 2.912698 2.925996 2.938646 2.961805 2.850550 3.000552 2.874877 2.875411 2.966122 2.881921 3.024508 2.752167 2.725877 2.996236 2.959380 2.896074 2.691276 2.753491 2.764062 2.692253 2.690456 2.670999 2.633545 2.689644 2.702292 2.705621 2.736873 2.672211 2.737680 2.730747 2.621298 2.720348 2.811641 2.859594 2.763390 2.769816 2.896368 2.742683 2.875011 3.157125 2.914227 2.834366 2.883971 2.976310 2.893532 3.028307 3.112167 3.413159 3.290673 5.179771 57.409227 57.403002 57.407483 57.416088 57.411278 57.401415 57.401109 57.399142 57.403692 57.393073 57.402753 57.390726 57.397956 57.391640 57.386902 57.394769 57.407543 57.385030 57.399972 57.391918 57.381375 80.072711 105.847039 9.412561229212D+02 PT8906.700S 2017-11-15T17:08:46.000+01:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13234 0.85942 0.94554 0.88281 1.11679 0.96117 1.35575 0.34751 0.14148 0.49047 1.15953 0.83075 0.83729 0.78834 0.95683 0.89618 1.11890 0.14798 0.05993 0.32739 1.17427 0.81391 0.71481 0.65548 0.87550 0.87054 0.89128 0.02884 -0.00191 0.11316 1.17435 0.81406 0.72184 0.58877 0.87084 0.85573 0.88243 0.02772 0.02686 0.07523 1.17428 0.81405 0.72154 0.65824 0.89185 0.88512 0.88562 0.18242 0.14528 0.15263 1.17435 0.81411 0.72883 0.65069 0.86398 0.91547 0.84407 0.13320 0.12092 0.13352 1.17436 0.81371 0.75308 0.41177 0.87432 0.89508 0.82628 -0.00065 -0.18544 0.03347 1.17428 0.81419 0.72235 0.62817 0.89156 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13243 0.85935 0.94999 0.90130 1.09381 0.96368 1.34326 0.34113 0.17604 0.48408 1.15941 0.83088 0.82959 0.76334 0.98593 0.89637 1.12248 0.15813 0.04842 0.31725 1.17430 0.81393 0.71640 0.65521 0.87180 0.85837 0.89519 0.04264 0.00271 0.11803 1.17438 0.81407 0.72245 0.58726 0.87033 0.84431 0.88045 0.04115 0.00903 0.07975 1.17429 0.81408 0.72125 0.66500 0.88783 0.88574 0.88381 0.18193 0.14864 0.14556 1.17435 0.81413 0.72969 0.64544 0.87602 0.91023 0.83869 0.13763 0.11519 0.12357 1.17441 0.81375 0.75059 0.45284 0.85154 0.88249 0.83677 0.03576 -0.18082 0.01575 1.17430 0.81420 0.72249 0.63156 0.88647 0.89134 0.87522 0.12518 0.13304 0.11983 1.17425 0.81427 0.72252 0.71694 0.89603 0.89612 0.91362 0.20455 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0.000006626 0.000027933 0.000025995 -0.000011353 -0.000000975 0.000007247 0.000007345 -0.000007924 -0.000006955 0.000016558 -0.000012370 -0.000009258 -0.000002472 -0.000009958 0.000007707 -0.000003010 -0.000014725 -0.000010313 0.000004177 0.000040639 -0.000023044 -0.000005543 -0.000003091 0.000012762 -0.000002331 0.000014769 0.000024707 0.000004802 -0.000003230 0.000018720 -0.000001497 -0.000004728 0.000020741 -0.000004955 0.000016172 -0.000001355 -0.000000944 0.000010591 -0.000008412 0.000006651 0.000010258 -0.000003970 -0.000013607 0.000005373 -0.000004453 0.000006030 -0.000000896 -0.000009601 -0.000006621 -0.000000982 -0.000016251 -0.000024704 -0.000006632 0.000008735 -0.000010162 0.000018925 0.000013729 -0.000002030 -0.000012443 0.000018400 0.000002194 0.000008929 -0.000011045 -0.000036813 -0.000000361 0.000019520 0.000012221 -0.000007104 0.000010412 0.000006337 -0.000002950 -0.000011537 0.000000463 -0.000015352 -0.000000610 0.000014782 -0.000018985 282.2307999999998 AuxInfo=1/0/N:16,9,8,23,22,18,21,20,19,13,5,6,10,11,14,15,4,17,3,12,7,2,1/E:(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,20.3,21.3/rA:52ONCCCCC3CCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s5;s3;s4;s4;s2;s2;s7;s7;s1s10;s1s11;s8;s12;s13;s12;s17s18;s17;s19;s21s22;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000205705 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:16,9,8,23,22,18,21,20,19,13,5,6,10,11,14,15,4,17,3,12,7,2,1/E:(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,20.3,21.3/rA:52ONCCCCC3CCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s5;s3;s4;s4;s2;s2;s7;s7;s1s10;s1s11;s8;s12;s13;s12;s17s18;s17;s19;s21s22;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21062.inp" -scrdir="/scratch/" chk=000205705-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205705 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 16 14 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 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000114 0.060828 0.024024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.489112e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1993.1797638579 288 668 288 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C21H29NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:16,9,8,23,22,18,21,20,19,13,5,6,10,11,14,15,4,17,3,12,7,2,1/E:(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,20.3,21.3/rA:52ONCCCCC3CCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s5;s3;s4;s4;s2;s2;s7;s7;s1s10;s1s11;s8;s12;s13;s12;s17s18;s17;s19;s21s22;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2894413 0.2082787 0.1521909 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= 19306 NPrTT= 96711 LenC2= 17358 LenP2D= 54112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.77D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 281 281 283 283 283 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -945.909932241924 -946.045106052824 -0.135173810900 -946.288581230602 -0.243475177778 -946.288873241865 -0.000292011263 -946.298563943656 -0.009690701791 -946.299399321126 -0.000835377470 -946.299490799332 -0.000091478206 -946.299498783377 -0.000007984045 -946.299410493516 0.000088289861 -946.299418335524 -0.000007842008 -946.299417518361 0.000000817163 -946.299418525016 -0.000001006655 -946.299418539196 -0.000000014180 -946.299418540583 -0.000000001387 -946.299418540721 -0.000000000137 -946.299418540725 -0.000000000004 -946.299418541 16 9.412566078734e+02 -6.185006152515e+03 2.304270362243e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271426 IEndB= 271426 NGot= 402653184 MDV= 402481631 LenX= 402481631 LenY= 402398246 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652372 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= 800000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 157 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 4.67D+02 9.98D+00. AX will form 157 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 9.84D+01 1.73D+00. 156 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 3.48D-01 4.21D-02. 156 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 7.78D-05 7.47D-04. 73 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 1.46D-08 1.09D-05. 3 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 1.94D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 1.24D-15 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 703 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.858 -6.598 265.617 -33.819 -20.326 202.638 392.607 -16.281 483.268 -117.162 -66.811 401.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12562.300S 2017-11-15T18:02:20.000+01:00 -18.75520 -13.99109 -9.93733 -9.93504 -9.91943 -9.91645 -9.91566 -9.91372 -9.91350 -9.91069 -9.90452 -9.90391 -9.90330 -9.90325 -9.90187 -9.89922 -9.89907 -9.89853 -9.89791 -9.89209 -9.88116 -9.87929 -9.87609 -0.92848 -0.83623 -0.79193 -0.75156 -0.73343 -0.70098 -0.69545 -0.68798 -0.66748 -0.65525 -0.64504 -0.62167 -0.59446 -0.58296 -0.56146 -0.55661 -0.55062 -0.53448 -0.50952 -0.49843 -0.48774 -0.46010 -0.45186 -0.44196 -0.43617 -0.42040 -0.41722 -0.41318 -0.40605 -0.40358 -0.39338 -0.38735 -0.37825 -0.37299 -0.37015 -0.36591 -0.35997 -0.35427 -0.34768 -0.34469 -0.34088 -0.33312 -0.33105 -0.32349 -0.31958 -0.31437 -0.31160 -0.31067 -0.30003 -0.29371 -0.28909 -0.28641 -0.27839 -0.26799 -0.26609 -0.26173 -0.25250 -0.24415 -0.21934 -0.19986 -0.18806 -0.16729 -0.06692 -0.03959 -0.00698 0.04820 0.05551 0.07492 0.07987 0.08799 0.08824 0.09754 0.10487 0.10732 0.11078 0.11242 0.11862 0.12230 0.12255 0.12459 0.12933 0.12986 0.13409 0.13697 0.14096 0.14744 0.14852 0.15513 0.15600 0.15987 0.16581 0.16696 0.17733 0.17931 0.18169 0.18468 0.19210 0.19271 0.19666 0.19855 0.20275 0.20717 0.20954 0.21187 0.21405 0.21882 0.22933 0.23201 0.23340 0.23960 0.24385 0.24545 0.24840 0.25528 0.26882 0.27161 0.27939 0.28259 0.28782 0.29569 0.30127 0.30925 0.31130 0.31702 0.31835 0.32128 0.32817 0.33532 0.33750 0.34422 0.34798 0.35146 0.35666 0.36108 0.36279 0.36997 0.37330 0.37637 0.38386 0.38871 0.39021 0.39193 0.40186 0.40903 0.41502 0.41951 0.42164 0.43033 0.43199 0.43429 0.43572 0.44609 0.45580 0.45787 0.46374 0.47235 0.47937 0.49023 0.49228 0.50304 0.50807 0.51347 0.52558 0.53481 0.54267 0.55935 0.58039 0.58074 0.58894 0.59605 0.61576 0.62161 0.62920 0.63453 0.65062 0.66612 0.66976 0.69704 0.71188 0.72949 0.73655 0.74732 0.78161 0.78835 0.82514 0.83565 0.84209 0.85939 0.86924 0.89378 0.90053 0.90513 0.91931 0.92676 0.93246 0.94281 0.95653 0.96342 0.97950 0.98038 0.99637 1.00916 1.01340 1.02639 1.04061 1.04471 1.06033 1.06491 1.07377 1.07968 1.08444 1.10036 1.10630 1.11801 1.12730 1.13834 1.14516 1.15697 1.16176 1.17411 1.17993 1.19178 1.19709 1.20023 1.22445 1.24061 1.25661 1.27058 1.28444 1.29741 1.30204 1.31906 1.34345 1.38167 1.39663 1.45952 1.47828 1.50098 1.52948 1.57297 1.58938 1.71696 22.31210 22.47347 22.48282 22.52924 22.56157 22.58092 22.58689 22.59345 22.61443 22.61883 22.63537 22.65577 22.67644 22.68363 22.68728 22.69202 22.71791 22.73179 22.75724 22.77836 22.80806 31.54195 41.52945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N 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 H H H H H -0.245043 -0.111560 -0.148900 -0.023510 -0.508163 -0.364885 0.366490 -0.372973 -0.778482 -0.333027 -0.327992 0.140411 -0.426384 -0.322523 -0.333170 -0.716675 0.402987 -0.271778 -0.378087 -0.478942 -0.441616 -0.277379 -0.253474 0.213163 0.184225 0.222941 0.207119 0.188409 0.229148 0.230198 0.187686 0.223887 0.220068 0.208552 0.208947 0.191237 0.196399 0.221897 0.229592 0.214105 0.185341 0.194614 0.213846 0.209982 0.209811 0.217937 0.223482 0.244661 0.238327 0.236693 0.224854 0.227553 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 O N C C C C C C C C C C C C C C C C C C C C C -0.245043 -0.111560 0.064263 0.160715 -0.078103 0.052672 0.366490 0.044910 -0.125975 0.067157 0.090304 0.140411 -0.196793 0.076922 0.075291 -0.078945 0.402987 -0.048296 -0.133426 -0.240615 -0.204923 -0.052525 -0.025920 0.00000 -4.78853640e-01 -2.56706974e-01 4.07808237e-01 2.32857880e+02 -6.59792869e+00 2.65616860e+02 -3.38185543e+01 -2.03263548e+01 2.02637567e+02 -12.9706 -10.0917 -6.6272 -0.0008 -0.0007 -0.0004 13.7393 26.9445 31.8341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6228 26.8383 31.4850 35.5237 41.3741 53.6254 66.6454 110.4182 132.0973 137.5282 154.3172 181.5084 203.2709 220.2032 235.5364 245.1182 273.5002 279.9269 285.9455 314.8416 333.4937 371.0767 388.8816 405.4084 406.2529 420.0510 442.3966 466.5939 471.7985 473.7597 500.3806 521.9140 539.2863 579.8619 584.4432 618.1412 661.7972 700.6892 736.2869 743.0473 760.4627 784.2706 789.3934 799.5309 806.9343 810.2022 833.6585 839.7857 870.5871 878.6963 894.7656 907.1045 916.7577 937.3259 956.6773 963.0836 978.9704 988.1671 989.3090 997.1298 1010.5781 1027.5728 1031.6341 1036.8254 1044.6624 1052.1920 1073.8853 1083.8088 1089.9193 1102.6490 1115.8038 1126.4130 1137.9046 1141.3442 1151.3721 1155.9605 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