Gaussian 09 GINC-KIMIK2035 CBGUSER 000131801 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.61936099999986 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,20,19,5,6,7,8,18,17,3,4,16,15,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:7.3,8.3,13.3,14.3,17.3,18.3/rA:46ClPCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s2;s1s15;s15;s16;s17;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27295.inp" -scrdir="/scratch/" chk=000131801.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131801 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 35 31 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 34.9688527 30.9737634 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 3 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 16 3 4 15 5 6 21 7 8 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 13 33 34 14 35 36 14 37 38 39 40 41 42 16 17 18 19 43 20 44 20 45 46 1.7317 1.8625 1.8625 1.8229 1.534 1.534 1.0869 1.5342 1.534 1.097 1.528 1.0991 1.0929 1.528 1.096 1.0984 1.5279 1.0969 1.0973 1.5279 1.0894 1.0874 1.5256 1.0959 1.0969 1.5255 1.097 1.096 1.5256 1.0958 1.0969 1.5256 1.0972 1.0962 1.0958 1.097 1.0957 1.0971 1.4004 1.3996 1.395 1.3949 1.0817 1.3949 1.0872 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 6 2 2 2 7 7 8 3 3 3 9 9 23 3 3 3 10 10 25 4 4 4 11 11 27 4 4 4 12 12 29 5 5 5 13 13 31 6 6 6 13 13 33 7 7 7 14 14 35 8 8 8 14 14 37 9 9 9 10 10 39 11 11 11 12 12 41 2 2 16 1 1 15 15 15 19 16 16 20 17 17 20 18 18 19 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 15 15 5 6 21 6 21 21 7 8 22 8 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 14 37 38 37 38 38 10 39 40 39 40 40 12 41 42 41 42 42 16 17 17 15 18 18 19 43 43 20 44 44 20 45 45 19 46 46 98.2969 102.0918 103.1562 110.6846 110.6871 113.9527 111.0985 103.6199 106.5507 110.6852 110.6925 107.3412 111.0954 108.1534 108.7435 111.4212 109.8526 113.417 108.4354 107.5902 105.8634 111.4389 111.2514 110.3394 108.2909 108.8256 106.5319 111.4195 111.221 110.4269 107.9743 109.0489 106.5892 111.4395 113.4729 113.0998 103.6602 104.5761 109.8263 111.6617 109.5968 109.5167 109.4936 109.5529 106.901 111.6475 109.4578 109.6079 109.499 109.6039 106.9075 111.6656 109.6385 109.3951 109.6429 109.4616 106.9191 111.6508 109.4661 109.8306 109.3391 109.5729 106.8609 111.5891 109.6653 109.4294 109.6753 109.4228 106.9453 111.5798 109.6582 109.425 109.6694 109.4464 106.9491 123.572 117.1578 119.2701 122.6096 117.0375 120.3529 120.3803 125.0207 114.5732 120.0038 121.0557 118.9404 120.0023 120.0882 119.9082 119.9905 120.0195 119.9899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 15 15 15 3 3 3 15 15 15 3 3 4 4 2 2 2 6 6 6 21 21 21 2 2 2 5 5 5 21 21 21 2 2 2 8 8 8 22 22 22 2 2 2 7 7 7 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 2 2 17 17 2 2 16 16 1 1 15 15 15 15 43 43 16 16 44 44 17 17 45 45 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 6 21 5 6 21 7 8 22 7 8 22 16 17 16 17 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 14 37 38 14 37 38 14 37 38 10 39 40 10 39 40 10 39 40 9 39 40 9 39 40 9 39 40 12 41 42 12 41 42 12 41 42 11 41 42 11 41 42 11 41 42 1 18 1 18 19 43 19 43 20 44 20 44 20 45 20 45 19 46 19 46 18 46 18 46 163.6373 -72.7301 47.332 58.1827 -178.1847 -58.1225 -166.3818 -42.7489 75.7922 -61.8163 61.8165 -179.6423 -149.9734 30.0016 108.3943 -71.6307 178.204 58.0174 -60.2165 54.8085 -65.378 176.3881 -59.2489 -179.4355 62.3306 -178.2093 60.8275 -57.1924 -54.8152 -175.7785 66.2017 57.3928 -63.5704 178.4098 178.2066 57.681 -60.4468 54.806 -65.7195 176.1526 -64.4651 175.0093 56.8815 -178.2122 65.2277 -60.7323 -54.8158 -171.3758 62.6641 64.1016 -52.4585 -178.4185 -54.7944 -176.297 66.7283 66.224 -55.2787 -172.2533 -179.7002 58.7971 -58.1775 54.7927 -66.6125 176.4328 177.4711 56.0659 -60.8888 -67.1045 171.4903 54.5356 -54.7979 -176.5204 66.5295 67.6165 -54.106 -171.0561 -176.9436 61.3338 -55.6163 54.8009 -66.4107 176.5572 177.2005 55.989 -61.0432 -67.7217 171.0668 54.0346 54.5591 176.2901 -66.6927 176.1215 -62.1475 54.8697 -66.9427 54.7883 171.8055 -54.548 -176.2732 66.7077 66.8333 -54.8919 -171.911 -176.1904 62.0843 -54.9348 54.5625 176.275 -66.7099 176.2825 -62.005 55.0101 -66.7263 54.9862 172.0013 -54.5529 -176.2589 66.7072 66.7324 -54.9736 -172.0076 -176.4578 61.8362 -55.1978 0.0233 179.9857 -179.9512 0.0111 -179.9875 -1.9367 -0.0113 178.0394 179.9592 -0.0128 -0.0052 -179.9772 0.0056 179.5886 -178.2392 1.3439 -0.0006 -179.9018 179.9719 0.0708 0.0004 179.9017 -179.5834 0.3179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 16290 NPrTT= 79102 LenC2= 14712 LenP2D= 45516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.92D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00518 0.00535 0.00573 0.00576 0.00655 0.00680 0.00856 0.01308 0.01799 0.01900 0.01914 0.01935 0.02005 0.02104 0.02139 0.02153 0.02155 0.02156 0.02157 0.02245 0.02781 0.03659 0.03719 0.03747 0.03948 0.03969 0.04104 0.04201 0.04223 0.04666 0.04760 0.04819 0.04827 0.04897 0.04901 0.05323 0.05399 0.05531 0.05544 0.05563 0.05671 0.06001 0.06045 0.06616 0.06675 0.07519 0.07992 0.08083 0.08087 0.08100 0.08125 0.08129 0.08153 0.08170 0.08184 0.08350 0.08370 0.08480 0.08775 0.08936 0.11951 0.12048 0.12050 0.12067 0.14158 0.14453 0.15276 0.15478 0.15835 0.15935 0.16000 0.16016 0.16087 0.17113 0.17376 0.17834 0.20469 0.20997 0.21319 0.21937 0.22462 0.22737 0.23945 0.24538 0.25128 0.27092 0.27616 0.27906 0.28151 0.28187 0.28353 0.28511 0.29385 0.29520 0.29558 0.29630 0.29720 0.30425 0.31891 0.33802 0.33867 0.33933 0.33971 0.33998 0.34012 0.34021 0.34022 0.34024 0.34057 0.34098 0.34115 0.34131 0.34140 0.34147 0.34157 0.34170 0.34425 0.34560 0.34929 0.35129 0.35239 0.35268 0.35387 0.35594 0.36778 0.42099 0.42357 0.45948 0.46173 0.46457 0.47158 RFO step: Lambda=-1.48556425D-07. 1 2 0.00083028 0.00000023 0.00000012 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 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2.09285 2.09781 2.92262 2.09793 2.09361 2.09266 2.09725 2.09282 2.09730 2.67727 2.68994 2.66523 2.66748 2.06876 2.66816 2.06736 2.67049 2.06999 2.06971 1.78598 1.76719 1.75818 1.90335 1.90433 1.93846 1.93087 1.90178 1.88521 1.90329 2.04069 1.79544 1.93541 1.88240 1.89616 1.94923 1.89784 1.92614 1.90544 1.92091 1.86195 1.94417 1.92884 1.90374 1.91267 1.90721 1.86540 1.94389 1.90518 1.92167 1.90342 1.92576 1.86190 1.93892 1.93376 1.90535 1.91070 1.90330 1.87030 1.94121 1.91499 1.90936 1.92613 1.90664 1.86382 1.94659 1.90526 1.91422 1.90509 1.92627 1.86446 1.94295 1.91503 1.90701 1.92626 1.90640 1.86441 1.94554 1.90566 1.91526 1.90475 1.92626 1.86444 1.93664 1.92634 1.90497 1.92349 1.90550 1.86533 1.93626 1.92656 1.90520 1.92347 1.90527 1.86554 2.10914 2.15122 2.02246 2.10502 2.02632 2.15184 2.13306 2.07737 2.07276 2.07909 2.09289 2.11120 2.09322 2.09072 2.09924 2.08669 2.08879 2.10770 3.02549 -1.14685 0.92939 1.21447 -2.95786 -0.88162 -3.07368 -0.86129 1.21448 -1.25563 0.95676 3.03253 -2.69114 0.42049 1.75893 -1.41262 3.05930 0.95553 -1.08115 0.96475 -1.13902 3.10748 -1.10532 3.07409 1.03741 -3.05393 1.09865 -0.94725 -0.95997 -3.09057 1.14671 1.12015 -1.01046 -3.05636 -3.04059 1.13986 -0.89850 0.97139 -1.13135 3.11348 -1.10280 3.07766 1.03930 3.11698 0.98909 -1.06665 -0.96971 -3.09760 1.12985 1.09616 -1.03174 -3.08747 -0.97289 -3.10899 1.13492 1.12644 -1.00966 -3.04894 -3.11860 1.02848 -1.01080 0.96932 -1.13725 3.10869 3.10925 1.00267 -1.03457 -1.13532 3.04129 1.00405 -0.97064 -3.10811 1.13642 1.13312 -1.00435 -3.04300 -3.11038 1.03534 -1.00332 0.97348 -1.13228 3.11286 3.11475 1.00899 -1.02906 -1.12729 3.05014 1.01209 0.96633 3.10381 -1.13428 3.09599 -1.04972 0.99537 -1.14306 0.99441 3.03950 -0.96747 -3.10659 1.13284 1.13921 -0.99991 -3.04367 -3.09991 1.04415 -0.99960 0.96439 3.10172 -1.13585 3.09537 -1.05048 0.99513 -1.14303 0.99431 3.03992 -0.96700 -3.10613 1.13320 1.13930 -0.99984 -3.04370 -3.10005 1.04400 -0.99986 -0.02421 3.11517 -3.13796 0.00142 -3.11053 0.02863 0.00248 -3.14155 3.13600 -0.00113 -0.00347 -3.14060 -0.00427 3.14023 3.13975 0.00107 0.00161 -3.13747 3.13870 -0.00038 0.00211 3.14116 3.14078 -0.00336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000016 0.004389 0.000830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.766018e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 16 3 4 15 5 6 21 7 8 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 13 33 34 14 35 36 14 37 38 39 40 41 42 16 17 18 19 43 20 44 20 45 46 1.8359 1.9319 1.947 1.9053 1.5505 1.5516 1.1096 1.5497 1.5458 1.1117 1.5486 1.1098 1.1067 1.5499 1.1077 1.11 1.5488 1.109 1.1063 1.5524 1.1078 1.1086 1.5468 1.1075 1.1102 1.5465 1.1101 1.1076 1.5467 1.1075 1.1101 1.5466 1.1102 1.1079 1.1074 1.1098 1.1075 1.1099 1.4168 1.4235 1.4104 1.4116 1.0947 1.4119 1.094 1.4132 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 2 2 2 5 5 6 2 2 2 7 7 8 3 3 3 9 9 23 3 3 3 10 10 25 4 4 4 11 11 27 4 4 4 12 12 29 5 5 5 13 13 31 6 6 6 13 13 33 7 7 7 14 14 35 8 8 8 14 14 37 9 9 9 10 10 39 11 11 11 12 12 41 2 2 16 1 1 15 15 15 19 16 16 20 17 17 20 18 18 19 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 15 15 5 6 21 6 21 21 7 8 22 8 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 14 37 38 37 38 38 10 39 40 39 40 40 12 41 42 41 42 42 16 17 17 15 18 18 19 43 43 20 44 44 20 45 45 19 46 46 102.3386 101.2757 100.7229 109.0596 109.1124 111.0626 110.6277 108.9678 108.0095 109.0397 116.9278 102.8691 110.8895 107.8538 108.6514 111.6826 108.7371 110.3593 109.1753 110.0609 106.6809 111.3941 110.5129 109.0752 109.5888 109.2753 106.8797 111.3763 109.1551 110.1024 109.0631 110.3365 106.6807 111.0903 110.7961 109.1706 109.4798 109.0519 107.154 111.2242 109.7184 109.399 110.3597 109.2437 106.7878 111.5318 109.1635 109.6763 109.1549 110.3671 106.8237 111.3225 109.7223 109.263 110.3656 109.232 106.8225 111.4711 109.1848 109.7363 109.1352 110.3688 106.8235 110.9611 110.3729 109.1475 110.2071 109.1767 106.8743 110.9408 110.3811 109.1596 110.2081 109.1654 106.8858 120.8351 123.2638 115.8816 120.6074 116.1054 123.2871 122.2149 119.0234 118.7616 119.1254 119.9124 120.9617 119.9315 119.7906 120.2777 119.5589 119.6782 120.7627 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 15 15 15 3 3 3 15 15 15 3 3 4 4 2 2 2 6 6 6 21 21 21 2 2 2 5 5 5 21 21 21 2 2 2 8 8 8 22 22 22 2 2 2 7 7 7 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 2 2 17 17 2 2 16 16 1 1 15 15 15 15 43 43 16 16 44 44 17 17 45 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 6 21 5 6 21 7 8 22 7 8 22 16 17 16 17 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 14 37 38 14 37 38 14 37 38 10 39 40 10 39 40 10 39 40 9 39 40 9 39 40 9 39 40 12 41 42 12 41 42 12 41 42 11 41 42 11 41 42 11 41 42 1 18 1 18 19 43 19 43 20 44 20 44 20 45 20 45 19 46 19 46 18 46 18 173.3197 -65.7368 53.2161 69.5619 -169.4947 -50.5417 -176.1256 -49.3729 69.5733 -71.936 54.8167 173.7629 -154.1726 24.1551 100.7858 -80.8865 175.2905 54.7519 -61.9389 55.2775 -65.261 178.0482 -63.323 176.1385 59.4477 -174.9849 62.9397 -54.2804 -55.0036 -177.079 65.7009 64.1776 -57.8979 -175.1179 -174.21 65.3087 -51.4803 55.6625 -64.8187 178.3922 -63.1901 176.3286 59.5396 178.5987 56.6744 -61.1042 -55.5636 -177.4879 64.7335 62.8068 -59.1175 -176.896 -55.744 -178.1334 65.0269 64.5382 -57.8513 -174.691 -178.6847 58.9259 -57.9138 55.539 -65.1613 178.1159 178.1471 57.4468 -59.276 -65.048 174.2517 57.5288 -55.6169 -178.0826 65.1122 64.9185 -57.5472 -174.3524 -178.2121 59.3222 -57.483 55.7751 -64.876 178.3549 178.4628 57.8117 -58.9574 -64.5923 174.7566 57.9874 55.3657 177.8343 -64.9903 177.3837 -60.1477 57.0276 -65.4964 56.9722 174.1475 -55.4298 -177.9946 64.9089 65.2755 -57.2892 -174.3858 -177.6096 59.8256 -57.2709 55.2543 177.7159 -65.0828 177.3484 -60.1899 57.0113 -65.4931 56.9686 174.1698 -55.4019 -177.9639 64.9317 65.2783 -57.2838 -174.3881 -177.6178 59.8202 -57.2842 -1.3835 178.5068 -179.8293 0.0609 -178.2416 1.6215 0.1624 -179.9745 179.7027 -0.0502 -0.192 -179.945 -0.2515 179.9204 179.885 0.0569 0.1007 -179.7719 179.851 -0.0216 0.1127 179.9839 179.94 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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8.150861 4.928772 6.161534 4.441946 6.868155 5.349041 6.512599 2.655334 5.886248 3.096466 2.509346 4.227493 4.084351 7.262407 7.493950 4.760605 5.686199 1.780275 0.000000 7.905274 4.636418 2.840061 4.959923 3.392336 2.182665 6.505962 4.756638 2.826827 1.110078 7.241196 5.721589 2.179610 7.104609 5.644871 7.026610 5.442296 8.022082 6.653816 7.857609 2.639232 4.679638 4.067647 4.224844 2.497043 3.096053 6.986134 6.906775 3.756692 5.328103 3.838987 2.655422 0.000000 8.249498 5.030819 3.518674 5.402781 3.984727 2.187453 6.852034 5.611994 3.512652 1.107589 7.559759 6.456913 2.193369 7.710908 6.462539 7.740937 6.604580 8.904876 7.919513 8.981620 3.820045 4.810867 4.209629 5.035526 2.515550 2.500592 7.524756 7.013661 4.781651 6.372339 4.359475 3.841192 1.780656 0.000000 5.229479 5.042223 6.518747 3.516152 7.811804 6.791489 2.186972 3.990259 9.080130 8.220014 1.107492 3.512194 9.275723 2.193421 5.431712 5.521749 6.236411 6.361530 6.999480 7.057140 6.584102 3.809743 7.949061 7.920602 6.113156 6.907228 2.496507 2.526174 5.039183 4.215226 9.974216 9.206648 8.319145 8.606373 0.000000 5.776210 4.576939 5.726285 2.838558 7.146142 5.632276 2.182996 3.401792 8.253178 6.984752 1.110131 2.829501 8.187272 2.180794 5.510036 5.980275 6.290335 7.055064 7.323473 7.666953 5.842072 2.625690 7.280016 7.489159 4.804649 5.737645 3.093322 2.508624 4.229464 4.076036 9.220452 8.415252 7.115897 7.210250 1.780607 0.000000 6.922009 4.658201 4.943192 2.830834 6.488362 4.767544 3.391554 2.185226 7.226019 5.732690 2.826239 1.110193 7.107885 2.179518 5.471770 6.425536 5.692339 7.398381 6.761947 7.546926 4.622306 2.624637 6.975119 6.884087 3.775201 5.344125 4.069841 4.220867 2.500443 3.095189 8.303059 7.090971 5.485011 5.987502 3.838621 2.654372 0.000000 7.164970 5.170389 5.371498 3.512666 6.811690 5.605670 3.986099 2.190664 7.512987 6.441359 3.512696 1.107901 7.682554 2.193705 5.376006 6.297415 5.216782 6.980222 6.008533 6.849169 4.739517 3.813802 7.493939 6.968893 4.787164 6.373443 4.215460 5.035081 2.515222 2.502768 8.556178 7.151375 5.960273 6.901549 4.359714 3.840841 1.780997 0.000000 8.744004 5.823368 4.006597 6.786351 3.517277 3.520347 8.258524 6.892580 2.193534 2.191174 9.239987 8.043602 1.107392 9.319751 6.754779 7.981268 6.611412 8.917831 7.693272 8.786668 4.214521 6.531898 3.838759 4.358765 4.354319 3.848056 8.669650 8.434017 5.994329 7.329606 2.540497 2.504426 2.502198 2.535833 10.258849 9.118975 7.846835 8.360451 0.000000 7.587103 4.873794 3.409138 6.073452 2.830444 2.836514 7.406236 6.571406 2.179573 2.179715 8.505833 7.790683 1.109837 8.870042 6.060798 7.143639 6.284803 8.220811 7.471131 8.364128 4.069146 5.761745 2.650789 3.834701 3.840660 2.665567 7.867652 7.371660 5.881366 7.058130 2.502935 3.093225 3.092496 2.504858 9.447538 8.347146 7.582200 8.327420 1.780888 0.000000 7.038529 5.897174 6.769333 3.999881 8.238508 6.911260 3.518562 3.522132 9.218335 8.056038 2.193615 2.191337 9.322056 1.107486 6.227504 6.732528 6.538495 7.456286 7.279898 7.710903 6.468180 4.193014 8.662549 8.403459 6.021749 7.359606 3.841230 4.361949 4.355241 3.842666 10.234811 9.081862 7.843094 8.392070 2.540938 2.504248 2.502057 2.536129 10.141667 9.741744 0.000000 5.800918 5.029686 6.051065 3.405898 7.376197 6.584352 2.833266 2.837126 8.470525 7.792186 2.179657 2.179668 8.857722 1.109865 4.883006 5.261073 5.110857 5.815256 5.677664 6.009035 5.695393 4.056174 7.850954 7.330833 5.905978 7.081834 2.656041 3.840091 3.839367 2.658191 9.407619 8.297378 7.569993 8.345771 2.503030 3.093103 3.092405 2.505044 9.725450 9.310756 1.781118 0.000000 5.006283 3.066476 2.712408 3.655252 3.181224 4.121044 4.657765 3.199448 4.033254 4.808488 5.740378 4.637739 5.088875 5.467254 2.176424 3.406174 1.094743 3.908659 2.162912 3.429201 2.042035 4.454015 4.077166 2.704520 4.364231 4.873772 4.350830 5.307405 2.950850 2.656368 4.740071 3.657194 4.526400 5.847676 6.535373 6.329409 5.302452 4.814288 5.845835 5.745987 6.491581 5.240831 0.000000 2.851139 5.070311 6.363274 5.874843 6.389422 7.747423 5.483669 6.279760 7.762308 8.912903 6.689272 7.357548 8.928594 7.055380 3.467021 2.173723 3.907859 1.094010 3.440444 2.186279 6.465642 6.878316 6.495344 5.587918 8.013388 7.879767 4.530948 5.571438 6.874694 5.499304 8.023376 7.877961 9.055630 9.860341 6.721147 7.602249 8.218637 7.829443 9.878254 9.086889 8.046001 6.404146 5.002537 0.000000 5.725201 5.112188 5.103998 5.671229 5.159675 6.575551 6.221851 5.101903 5.893495 7.165284 7.222876 6.286118 7.204430 6.791759 3.466027 3.890908 2.174621 3.437039 1.095402 2.181269 4.494480 6.643642 5.960875 4.288693 6.841769 7.264452 5.522544 6.891118 5.095705 4.166249 6.280581 5.391921 6.807519 8.237244 7.774180 8.048598 7.181538 6.233060 7.840749 7.859483 7.756399 6.182388 2.482596 4.353082 0.000000 4.936812 5.875266 6.550546 6.557651 6.499142 8.071610 6.566137 6.393700 7.552645 8.941216 7.636217 7.490546 8.901260 7.503590 3.970872 3.426628 3.443119 2.173602 2.186316 1.095255 6.268330 7.629527 6.970856 5.526338 8.355054 8.506002 5.607220 7.010699 6.747663 5.397244 7.790714 7.329006 8.805254 9.994227 7.866156 8.600107 8.464183 7.627664 9.676439 9.326578 8.468575 6.719805 4.338014 2.517103 2.525678 0.000000 0.2990825 0.2255061 0.1658976 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= 254 254 255 256 256 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 79102 LenC2= 14537 LenP2D= 44437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.88D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 256 256 256 256 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1501.10734469328 -1501.21249943661 -0.105154743334 -1501.61609669373 -0.403597257118 -1501.60675040241 0.009346291323 -1501.63951287997 -0.032762477567 -1501.64160606532 -0.002093185342 -1501.64167701876 -0.000070953442 -1501.64168889851 -0.000011879750 -1501.64169076388 -0.000001865369 -1501.64157027880 0.000120485076 -1501.64157115393 -0.000000875130 -1501.64157105812 0.000000095814 -1501.64157120226 -0.000000144144 -1501.64157120742 -0.000000005160 -1501.64157120825 -0.000000000831 -1501.64157120834 -0.000000000083 -1501.64157120832 0.000000000020 -1501.64157121 17 1.496930957676e+03 -7.399025385269e+03 2.466019988801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56431991e-01 2.39601400e-01 -1.13086342e+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 17 15 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 0.006783660 0.003586081 0.041155201 -0.015008934 -0.001330904 0.044868813 -0.014777250 -0.015336072 -0.003353269 0.010361507 0.001550966 -0.017059893 -0.008457978 -0.005879734 0.007557524 -0.000585898 0.001557028 0.003292341 0.002576633 0.003209812 0.003352337 0.006983700 0.026347171 -0.004309612 -0.002912834 -0.002141249 0.000695937 -0.002848074 0.001411398 0.000718971 0.002682135 0.002122065 0.000932570 0.004794846 0.007257235 0.000258802 -0.004707029 0.000007355 -0.002754186 0.001752297 0.005180158 -0.002409461 -0.005320453 0.010557768 -0.004859774 -0.004645339 -0.001482208 -0.028831476 0.008222565 -0.015687391 -0.016728332 0.009778466 -0.009844187 -0.000998695 -0.000585188 -0.002813081 -0.010388228 0.005463665 -0.005669449 -0.006245051 0.006212040 0.006330724 -0.010680173 -0.004772416 0.003043302 0.004584117 -0.000490532 -0.002011643 0.007478376 0.009202408 -0.001641475 -0.002178135 0.005282125 0.006533883 0.000794817 0.000699909 -0.002643226 0.006711149 0.001089494 -0.007478372 -0.003719101 -0.000697546 -0.002514986 0.006606542 -0.009247478 -0.006888322 0.000803984 0.002326616 -0.012319478 -0.000670743 -0.002325417 -0.007305580 -0.001193383 0.001118683 0.002223247 -0.008408705 0.000959525 0.002926353 -0.007866825 -0.004415177 0.005672120 0.002708693 0.007210134 0.000907287 0.002817928 -0.003450871 0.006467967 0.003973485 -0.003884217 0.006903715 0.003296943 -0.002040831 0.001079014 -0.007636809 -0.007446240 -0.000125327 -0.003127884 -0.001921781 -0.002580024 0.007309882 0.003936893 0.006506780 -0.002992265 0.004402841 -0.005667530 -0.004151424 -0.007128319 0.006701232 0.004965975 0.003018298 -0.002017148 0.004805248 -0.001256397 -0.000204153 -0.006540602 0.004067760 -0.004501122 -0.002585606 0.044868813 0.008514367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1501.67356558439 -1501.67358477541 -0.000019191014 -1501.67358458849 0.000000186911 -1501.67358485502 -0.000000266527 -1501.67358487188 -0.000000016859 -1501.67358487407 -0.000000002184 -1501.67358487413 -0.000000000066 -1501.67358487415 -0.000000000023 -1501.67358487 8 1.495382466887e+03 -7.297194220506e+03 2.416075910930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.695246 -76.327314 -9.966573 -9.924575 -9.919831 -9.918983 -9.916923 -9.914995 -9.902496 -9.902494 -9.891999 -9.889318 -9.888099 -9.887397 -9.887363 -9.887244 -9.886579 -9.884305 -9.883946 -9.883186 -9.174255 -6.999888 -6.986490 -6.985911 -6.304696 -4.522537 -4.521311 -4.515118 -0.805233 -0.755591 -0.750767 -0.744273 -0.695798 -0.672978 -0.665286 -0.663585 -0.661185 -0.658788 -0.578699 -0.555520 -0.545123 -0.540291 -0.534980 -0.531674 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22401 0.97478 1.00990 1.08925 0.92924 1.80143 1.80236 1.78366 0.22754 0.22750 0.22892 0.90522 0.91616 0.67870 0.93810 0.96324 0.61283 0.74248 1.22688 0.96013 1.02092 0.98396 0.86955 1.82533 1.82553 1.83667 0.16744 0.16750 0.16450 0.50045 0.50117 0.63691 0.17354 0.14831 0.59010 1.17436 0.81410 0.70481 0.72657 0.84940 0.86568 0.89207 0.13035 0.05449 0.24256 1.17439 0.81410 0.70569 0.73745 0.87501 0.85025 0.86946 0.11967 0.22097 0.11731 1.17430 0.81418 0.71938 0.64257 0.87124 0.87182 0.91143 0.08218 0.11506 0.18529 1.17430 0.81419 0.71949 0.64331 0.85942 0.88988 0.90308 0.06099 0.14596 0.18782 1.17430 0.81419 0.72064 0.63874 0.85796 0.87843 0.91846 0.07737 0.10463 0.18730 1.17429 0.81419 0.72080 0.63787 0.91345 0.87783 0.86409 0.17567 0.07561 0.08909 1.17431 0.81424 0.72277 0.62739 0.86013 0.89523 0.89519 0.08008 0.14743 0.18227 1.17431 0.81423 0.72262 0.62926 0.86596 0.88159 0.90244 0.10018 0.11983 0.18807 1.17431 0.81423 0.72272 0.62807 0.91139 0.87099 0.86824 0.18729 0.12379 0.09846 1.17431 0.81422 0.72193 0.63644 0.87025 0.86893 0.90947 0.10211 0.12616 0.18326 1.17431 0.81428 0.72366 0.62170 0.89158 0.85358 0.90689 0.14619 0.06017 0.18707 1.17431 0.81428 0.72374 0.62062 0.87188 0.91609 0.86388 0.12349 0.18703 0.08888 1.17442 0.81396 0.73427 0.57945 0.84675 0.83819 0.89326 0.02865 0.12386 0.03105 1.17453 0.81381 0.74505 0.74485 0.89562 0.87287 0.74919 0.08623 0.12338 0.01759 1.17440 0.81402 0.75598 0.53506 0.87635 0.83397 0.89600 0.18725 0.12864 0.01520 1.17439 0.81406 0.75450 0.51893 0.87457 0.83250 0.90705 0.17532 0.14932 0.02329 1.17440 0.81412 0.75294 0.53382 0.85489 0.82779 0.92683 0.08039 0.13916 0.17552 1.17442 0.81415 0.75650 0.53804 0.86201 0.83815 0.90209 0.12172 0.19200 0.02376 0.51451 0.27398 0.51179 0.25167 0.51115 0.27750 0.51492 0.26097 0.51619 0.27801 0.51143 0.27914 0.51282 0.27672 0.51345 0.26968 0.51659 0.28733 0.51287 0.27074 0.51472 0.28495 0.51339 0.29843 0.51331 0.29790 0.51481 0.28568 0.51476 0.28475 0.51329 0.29710 0.51324 0.29781 0.51478 0.28804 0.51534 0.28578 0.51297 0.29688 0.51534 0.28634 0.51304 0.29643 0.51764 0.24209 0.51166 0.23054 0.51554 0.25140 0.51493 0.24992 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 Cl P 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 -0.056671 0.658619 -0.454399 -0.484312 -0.387445 -0.398443 -0.372013 -0.342897 -0.399031 -0.398498 -0.399482 -0.407075 -0.379426 -0.384202 -0.063846 -0.223118 -0.216891 -0.223924 -0.279848 -0.222845 0.211508 0.236538 0.211354 0.224110 0.205803 0.209426 0.210462 0.216869 0.196083 0.216390 0.200322 0.188186 0.188789 0.199507 0.200496 0.189605 0.188945 0.197182 0.198877 0.190152 0.198326 0.190531 0.240263 0.257807 0.233065 0.235152 0.00000 -3.01364924e-01 1.98723961e-01 -1.11583032e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7660 0.5051 -2.8362 2.9809 -132.1038 -132.3655 -137.7645 -3.3807 -3.1516 5.9874 1.9742 1.7124 -3.6866 -3.3807 -3.1516 5.9874 -20.7694 -0.8560 -64.4452 13.4905 -15.9722 -16.5792 -10.9118 -3.5131 -24.6339 10.9962 -5026.9858 -3564.1062 -1288.9244 -104.1597 -69.6702 -120.6246 40.4080 -68.7895 43.9018 -1355.4195 -1066.2664 -797.3227 23.7430 -60.8904 -23.7385 0 -1501.6735849 5.917E-9 1.624E-5 1.4677375,1.2731223,-2.7408598,-2.5134721,-2.343131,4.4514757 C01 [X(C18H26Cl1P1)] -0.3013649 0.198724 -1.1158303 @ 0.000002557 -0.000019839 0.000036498 0.000011236 -0.000056868 -0.000010174 0.000004396 -0.000011981 -0.000038616 0.000018189 0.000018265 0.000007378 0.000025327 0.000021710 -0.000010861 0.000029147 0.000005665 -0.000002269 -0.000013666 -0.000009594 -0.000002337 0.000007371 -0.000013925 0.000006323 -0.000007198 0.000005982 -0.000013999 -0.000011496 0.000004773 -0.000021297 0.000003749 -0.000001723 -0.000001742 0.000000510 -0.000010965 0.000014927 0.000014986 0.000009412 0.000000588 -0.000006842 -0.000004870 -0.000002405 -0.000027729 0.000062945 0.000039301 -0.000007914 -0.000034864 -0.000080585 -0.000005665 -0.000027645 0.000006788 -0.000011112 0.000011439 0.000025879 -0.000006707 0.000006568 0.000013807 -0.000001934 0.000014480 0.000007628 -0.000003353 -0.000021024 -0.000008095 0.000006641 0.000002785 -0.000019491 -0.000007734 0.000004932 -0.000012677 -0.000009769 0.000005089 -0.000005867 -0.000008346 -0.000005543 -0.000001362 -0.000003429 0.000001679 -0.000004769 -0.000004151 0.000020618 0.000015867 -0.000000369 -0.000004922 -0.000003006 0.000017275 0.000020837 0.000008024 -0.000003679 0.000031667 0.000024861 -0.000005093 0.000010000 -0.000008054 0.000002480 0.000006417 0.000010679 0.000004258 -0.000002762 0.000007473 0.000005946 -0.000001521 -0.000007391 -0.000002457 -0.000005068 0.000009326 0.000007329 -0.000011174 -0.000006088 0.000015184 -0.000011613 -0.000000287 0.000010662 -0.000005579 0.000010709 0.000005030 0.000002707 -0.000013686 -0.000000615 0.000006117 -0.000023507 -0.000003212 -0.000010269 0.000004937 -0.000007798 0.000004078 0.000014453 -0.000013072 -0.000004384 0.000004417 -0.000011649 -0.000001948 0.000004994 0.000001780 0.000002461 0.000012325 -0.000009061 -0.000002546 0.000011382 282.61936099999986 AuxInfo=1/0/N:13,14,9,10,11,12,20,19,5,6,7,8,18,17,3,4,16,15,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:7.3,8.3,13.3,14.3,17.3,18.3/rA:46ClPCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s2;s1s15;s15;s16;s17;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000131801 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H26ClP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.61936099999986 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,20,19,5,6,7,8,18,17,3,4,16,15,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:7.3,8.3,13.3,14.3,17.3,18.3/rA:46ClPCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s2;s1s15;s15;s16;s17;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28351.inp" -scrdir="/scratch/" chk=000131801-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 000131801 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 35 31 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 34.9688527 30.9737634 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 3 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000291 0.000086 0.064189 0.019629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.180091e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1884.0621991430 268 608 268 83 83 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.61936099999986 AuxInfo=1/0/N:13,14,9,10,11,12,20,19,5,6,7,8,18,17,3,4,16,15,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:7.3,8.3,13.3,14.3,17.3,18.3/rA:46ClPCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s2;s1s15;s15;s16;s17;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.328775 0.000000 5.084263 1.931936 0.000000 4.245550 1.947035 3.021740 0.000000 5.344543 2.844759 1.550474 4.410159 0.000000 6.105605 2.846575 1.551645 3.410632 2.550815 0.000000 3.737762 2.856751 4.408536 1.549672 5.639478 4.852119 0.000000 5.287568 2.984406 3.381899 1.545848 4.817884 3.865373 2.549408 0.000000 6.888665 4.269006 2.564418 5.584866 1.548575 2.987285 6.952351 5.752243 0.000000 7.493666 4.268886 2.562090 4.834808 2.979770 1.549900 6.330950 4.982459 2.548722 0.000000 5.138024 4.278804 5.580163 2.559247 6.949578 5.786626 1.548758 2.986682 8.142162 7.176337 0.000000 6.355684 4.365324 4.811186 2.554738 6.302668 4.988222 2.980294 1.552407 7.146380 6.020562 2.548398 0.000000 7.670264 4.753066 3.001002 5.804155 2.554416 2.559973 7.240075 6.049359 1.546814 1.546544 8.283506 7.266868 0.000000 6.034469 4.844906 5.786766 2.995181 7.219098 6.067677 2.555979 2.561197 8.260926 7.277814 1.546708 1.546634 8.458984 0.000000 2.833052 1.905268 2.966792 2.966716 3.409841 4.351782 3.439369 3.382341 4.819452 5.525190 4.848751 4.809660 5.774482 5.120502 0.000000 1.835855 2.899043 4.274823 3.869492 4.512773 5.600445 3.798067 4.443021 5.973704 6.831823 5.207065 5.695834 6.981251 5.653772 1.416767 0.000000 4.125756 2.937930 3.205910 3.694208 3.537765 4.695351 4.379413 3.508315 4.644867 5.576402 5.583823 4.932004 5.773381 5.469346 1.423467 2.407101 0.000000 2.763764 4.237379 5.389356 5.069855 5.468248 6.815120 4.905294 5.369342 6.813125 7.934232 6.164144 6.541059 7.985574 6.420539 2.487955 1.410422 2.814054 0.000000 4.629826 4.259418 4.570169 4.933003 4.677282 6.078772 5.372650 4.612198 5.660262 6.863267 6.489760 5.877720 6.934033 6.256547 2.482181 2.795578 1.411596 2.441170 0.000000 4.092376 4.780209 5.507808 5.514602 5.534852 7.016756 5.598107 5.439106 6.673958 7.945598 6.749820 6.620491 7.962314 6.695973 2.875640 2.433401 2.445478 1.411945 1.413174 0.000000 5.586634 2.550340 1.109551 3.142610 2.180233 2.168703 4.584302 2.963398 2.825341 2.814483 5.605997 4.381858 3.388150 5.511294 3.067863 4.477230 2.845038 5.417305 4.144958 5.279480 0.000000 4.979795 2.447642 3.179251 1.111684 4.625076 3.030454 2.166489 2.173630 5.655972 4.447896 2.801806 2.804376 5.574242 3.370120 3.900069 4.825693 4.635545 6.094774 5.941429 6.571916 3.447389 0.000000 5.110015 2.943542 2.177387 4.694929 1.109771 2.820654 5.777446 5.406280 2.181430 3.384238 7.152693 6.857730 2.827421 7.642258 3.763736 4.643150 4.228024 5.693548 5.349220 5.995673 3.090005 4.803724 0.000000 4.982198 3.035583 2.196088 4.675940 1.106730 3.515424 5.757234 4.980842 2.190594 3.988237 7.132463 6.523765 3.513968 7.340722 2.934266 3.913355 2.870814 4.664933 3.810581 4.618733 2.518551 5.124091 1.778072 0.000000 6.316628 3.049996 2.199800 2.923623 3.516978 1.107686 4.371970 3.266451 3.991267 2.186396 5.062262 4.144062 3.514858 5.268907 4.602806 5.851823 4.956977 7.083575 6.350971 7.295365 2.497513 2.329093 3.835345 4.366389 0.000000 5.928225 2.946835 2.183027 3.732980 2.829859 1.110050 4.980084 4.544237 3.400754 2.184096 5.981830 5.624002 2.840016 6.520758 4.663994 5.741563 5.269580 7.040618 6.652322 7.432211 3.084823 3.227635 2.646291 3.838502 1.781358 0.000000 3.212796 3.061051 4.689447 2.181524 5.768582 5.434612 1.108954 2.823249 7.143694 6.877296 2.179527 3.388336 7.651245 2.830504 2.979308 3.072930 3.866507 3.997035 4.641113 4.698155 4.763293 3.084098 5.967292 5.671463 5.086324 5.631625 0.000000 3.347176 2.943601 4.678913 2.191783 5.767252 5.018315 1.106315 3.510099 7.146977 6.557737 2.193973 3.986721 7.371692 3.516849 3.770714 3.919896 4.942727 5.124631 5.952684 6.031649 5.090498 2.498140 5.690692 5.937925 4.644647 4.898582 1.777081 0.000000 5.941341 3.173028 2.890121 2.198366 4.332251 3.253388 3.517549 1.107779 5.021583 4.127558 3.992222 2.187260 5.240744 3.515305 3.701870 4.962521 3.581899 5.882655 4.755793 5.793787 2.260399 2.515497 5.050309 4.606556 2.683000 4.126195 3.838916 4.362401 0.000000 4.982541 3.185357 3.702178 2.178124 4.937723 4.541267 2.821733 1.108622 5.936356 5.611579 3.391290 2.182335 6.492327 2.833344 2.911563 3.867438 2.798554 4.574258 3.697854 4.500990 3.164104 3.088816 5.596226 4.851272 4.137464 5.236233 2.642592 3.828486 1.783440 0.000000 7.288859 5.028631 3.520038 6.522008 2.186751 3.991140 7.812695 6.754156 1.107480 3.512366 9.078894 8.187653 2.193431 9.250353 5.408923 6.410722 5.227299 7.140724 6.077954 6.989583 3.833302 6.633292 2.500371 2.519404 5.038749 4.225712 7.936021 7.935069 6.070556 6.856592 0.000000 7.312379 4.639777 2.845951 5.725196 2.184671 3.402329 7.139288 5.591871 1.110228 2.830157 8.239839 6.943945 2.181112 8.150861 4.928771 6.161534 4.441946 6.868155 5.349040 6.512599 2.655334 5.886248 3.096466 2.509345 4.227492 4.084350 7.262407 7.493950 4.760605 5.686198 1.780275 0.000000 7.905274 4.636418 2.840061 4.959923 3.392337 2.182665 6.505962 4.756638 2.826827 1.110078 7.241197 5.721589 2.179610 7.104610 5.644872 7.026611 5.442297 8.022083 6.653816 7.857609 2.639232 4.679639 4.067647 4.224843 2.497043 3.096053 6.986134 6.906776 3.756693 5.328103 3.838987 2.655422 0.000000 8.249498 5.030819 3.518674 5.402781 3.984728 2.187454 6.852034 5.611994 3.512653 1.107589 7.559759 6.456913 2.193369 7.710909 6.462539 7.740938 6.604581 8.904876 7.919514 8.981621 3.820046 4.810867 4.209630 5.035526 2.515550 2.500593 7.524756 7.013661 4.781652 6.372340 4.359476 3.841192 1.780656 0.000000 5.229480 5.042224 6.518748 3.516152 7.811804 6.791489 2.186972 3.990260 9.080130 8.220014 1.107492 3.512195 9.275723 2.193421 5.431712 5.521750 6.236412 6.361530 6.999479 7.057141 6.584101 3.809743 7.949062 7.920602 6.113157 6.907228 2.496508 2.526173 5.039183 4.215226 9.974217 9.206647 8.319145 8.606373 0.000000 5.776210 4.576939 5.726285 2.838558 7.146141 5.632275 2.182995 3.401792 8.253177 6.984751 1.110130 2.829501 8.187271 2.180794 5.510036 5.980274 6.290335 7.055064 7.323472 7.666953 5.842071 2.625690 7.280016 7.489158 4.804650 5.737645 3.093322 2.508623 4.229463 4.076036 9.220452 8.415251 7.115897 7.210250 1.780606 0.000000 6.922008 4.658201 4.943192 2.830834 6.488361 4.767544 3.391554 2.185226 7.226018 5.732689 2.826239 1.110193 7.107884 2.179519 5.471770 6.425536 5.692339 7.398381 6.761946 7.546927 4.622305 2.624637 6.975119 6.884086 3.775201 5.344125 4.069841 4.220867 2.500442 3.095189 8.303059 7.090970 5.485011 5.987502 3.838621 2.654372 0.000000 7.164970 5.170390 5.371498 3.512667 6.811690 5.605670 3.986099 2.190665 7.512987 6.441359 3.512696 1.107901 7.682555 2.193704 5.376006 6.297416 5.216782 6.980223 6.008533 6.849169 4.739517 3.813802 7.493939 6.968893 4.787164 6.373444 4.215461 5.035081 2.515221 2.502768 8.556178 7.151375 5.960274 6.901549 4.359713 3.840840 1.780996 0.000000 8.744004 5.823368 4.006597 6.786351 3.517278 3.520348 8.258525 6.892580 2.193534 2.191175 9.239988 8.043603 1.107392 9.319752 6.754780 7.981269 6.611412 8.917832 7.693273 8.786669 4.214522 6.531898 3.838760 4.358765 4.354319 3.848056 8.669650 8.434018 5.994330 7.329606 2.540497 2.504427 2.502198 2.535834 10.258849 9.118975 7.846835 8.360452 0.000000 7.587102 4.873793 3.409138 6.073451 2.830443 2.836514 7.406236 6.571406 2.179573 2.179715 8.505833 7.790683 1.109837 8.870042 6.060797 7.143638 6.284803 8.220812 7.471131 8.364127 4.069146 5.761745 2.650789 3.834700 3.840659 2.665567 7.867651 7.371661 5.881366 7.058130 2.502934 3.093225 3.092495 2.504859 9.447538 8.347146 7.582200 8.327420 1.780888 0.000000 7.038528 5.897174 6.769333 3.999881 8.238507 6.911260 3.518562 3.522132 9.218335 8.056038 2.193615 2.191337 9.322056 1.107485 6.227503 6.732528 6.538494 7.456286 7.279897 7.710903 6.468180 4.193013 8.662549 8.403458 6.021749 7.359606 3.841230 4.361949 4.355240 3.842666 10.234811 9.081861 7.843094 8.392070 2.540937 2.504248 2.502057 2.536128 10.141667 9.741744 0.000000 5.800917 5.029686 6.051065 3.405898 7.376197 6.584351 2.833265 2.837126 8.470525 7.792186 2.179657 2.179667 8.857722 1.109865 4.883005 5.261073 5.110857 5.815256 5.677664 6.009035 5.695392 4.056173 7.850953 7.330833 5.905977 7.081834 2.656041 3.840090 3.839367 2.658191 9.407618 8.297377 7.569993 8.345771 2.503030 3.093102 3.092404 2.505044 9.725450 9.310756 1.781117 0.000000 5.006284 3.066476 2.712408 3.655252 3.181224 4.121044 4.657765 3.199448 4.033253 4.808488 5.740378 4.637740 5.088875 5.467255 2.176424 3.406175 1.094743 3.908659 2.162913 3.429202 2.042035 4.454015 4.077166 2.704519 4.364230 4.873772 4.350829 5.307406 2.950850 2.656367 4.740070 3.657193 4.526400 5.847677 6.535374 6.329408 5.302451 4.814288 5.845835 5.745986 6.491581 5.240831 0.000000 2.851139 5.070311 6.363274 5.874844 6.389422 7.747424 5.483669 6.279760 7.762308 8.912903 6.689272 7.357549 8.928594 7.055381 3.467022 2.173723 3.907859 1.094010 3.440444 2.186279 6.465642 6.878316 6.495344 5.587919 8.013388 7.879767 4.530948 5.571439 6.874695 5.499304 8.023376 7.877961 9.055630 9.860341 6.721148 7.602249 8.218637 7.829444 9.878255 9.086889 8.046001 6.404147 5.002537 0.000000 5.725202 5.112189 5.103998 5.671230 5.159675 6.575552 6.221852 5.101903 5.893495 7.165285 7.222877 6.286119 7.204430 6.791760 3.466027 3.890909 2.174621 3.437040 1.095403 2.181270 4.494481 6.643642 5.960875 4.288693 6.841769 7.264453 5.522544 6.891119 5.095706 4.166249 6.280581 5.391921 6.807520 8.237245 7.774181 8.048598 7.181538 6.233060 7.840749 7.859483 7.756399 6.182388 2.482597 4.353082 0.000000 4.936812 5.875265 6.550545 6.557650 6.499141 8.071609 6.566136 6.393699 7.552644 8.941216 7.636217 7.490546 8.901260 7.503590 3.970871 3.426627 3.443118 2.173601 2.186316 1.095254 6.268329 7.629527 6.970856 5.526337 8.355053 8.506002 5.607219 7.010698 6.747663 5.397244 7.790714 7.329006 8.805253 9.994227 7.866156 8.600106 8.464183 7.627664 9.676438 9.326577 8.468574 6.719804 4.338014 2.517103 2.525678 0.000000 C18H26ClP 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 0 282.61936099999986 AuxInfo=1/0/N:13,14,9,10,11,12,20,19,5,6,7,8,18,17,3,4,16,15,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:7.3,8.3,13.3,14.3,17.3,18.3/rA:46ClPCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s2;s1s15;s15;s16;s17;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2990825 0.2255061 0.1658976 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= 16290 NPrTT= 79102 LenC2= 14537 LenP2D= 44437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.88D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 256 256 256 256 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1501.17962879450 -1501.26059607863 -0.080967284135 -1501.65057993088 -0.389983852248 -1501.64123699614 0.009342934743 -1501.67036528932 -0.029128293176 -1501.67365442882 -0.003289139506 -1501.67374771929 -0.000093290468 -1501.67377023395 -0.000022514659 -1501.67377307998 -0.000002846030 -1501.67351555825 0.000257521729 -1501.67352173758 -0.000006179325 -1501.67352143888 0.000000298698 -1501.67352187536 -0.000000436485 -1501.67352188235 -0.000000006982 -1501.67352188597 -0.000000003629 -1501.67352188601 -0.000000000038 -1501.67352188605 -0.000000000038 -1501.67352188609 -0.000000000040 -1501.67352189 18 1.495382600137e+03 -7.297194216538e+03 2.416075895372e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237778 IEndB= 237778 NGot= 402653184 MDV= 402504139 LenX= 402504139 LenY= 402431874 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652452 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= 810000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 3.02D+02 7.50D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 4.39D+01 1.14D+00. 138 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.18D-01 4.74D-02. 138 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 6.37D-05 5.06D-04. 70 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 8.27D-09 7.66D-06. 4 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 9.03D-13 7.85D-08. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 9.51D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 629 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.975 16.650 224.444 5.807 -15.922 200.955 373.172 54.133 367.141 27.426 -37.911 408.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7548.800S 2017-07-16T01:52:06.000+02:00 -100.69524 -76.32733 -9.96657 -9.92458 -9.91983 -9.91898 -9.91692 -9.91499 -9.90250 -9.90249 -9.89200 -9.88932 -9.88810 -9.88740 -9.88736 -9.88724 -9.88657 -9.88431 -9.88394 -9.88318 -9.17425 -6.99988 -6.98649 -6.98591 -6.30471 -4.52255 -4.52132 -4.51513 -0.80523 -0.75559 -0.75076 -0.74427 -0.69580 -0.67298 -0.66529 -0.66359 -0.66118 -0.65879 -0.57870 -0.55552 -0.54512 -0.54029 -0.53498 -0.53168 -0.49681 -0.48991 -0.48305 -0.45522 -0.42324 -0.41874 -0.41435 -0.40381 -0.39206 -0.38460 -0.38339 -0.38127 -0.37977 -0.37931 -0.37110 -0.34945 -0.34765 -0.33336 -0.33091 -0.32785 -0.32539 -0.31895 -0.30950 -0.30794 -0.29998 -0.29482 -0.29450 -0.28612 -0.28271 -0.27092 -0.26639 -0.26334 -0.26302 -0.25551 -0.25390 -0.24384 -0.22908 -0.21857 -0.18455 -0.05500 -0.04651 -0.01643 0.03653 0.04269 0.06686 0.08242 0.08814 0.08909 0.10282 0.10765 0.11042 0.11230 0.11811 0.11952 0.12399 0.12543 0.12738 0.13480 0.13956 0.14209 0.14526 0.15296 0.15778 0.16841 0.17289 0.17571 0.17901 0.18336 0.18515 0.19028 0.19380 0.20072 0.20410 0.20750 0.21224 0.21302 0.21589 0.22007 0.22113 0.22283 0.22596 0.23152 0.23548 0.23867 0.24416 0.25362 0.26408 0.26901 0.28024 0.28808 0.29480 0.29613 0.30057 0.30756 0.31332 0.31480 0.32017 0.33008 0.33868 0.34510 0.35207 0.35907 0.36139 0.36564 0.36817 0.37554 0.38040 0.38337 0.38891 0.39630 0.40073 0.40551 0.41242 0.41941 0.42628 0.42958 0.43944 0.44301 0.45771 0.46492 0.46660 0.47674 0.47864 0.48267 0.49103 0.49565 0.50541 0.50701 0.52000 0.53098 0.53989 0.55220 0.56341 0.57385 0.57943 0.60548 0.61473 0.62699 0.64006 0.68068 0.69088 0.70546 0.71321 0.72914 0.73743 0.75396 0.76240 0.77362 0.79163 0.82906 0.83608 0.86526 0.86911 0.88174 0.89438 0.91609 0.93417 0.95699 0.96799 0.97582 0.97759 0.98389 0.98910 1.00275 1.02129 1.03886 1.04868 1.05313 1.05902 1.07888 1.11080 1.11657 1.11763 1.12174 1.13440 1.13528 1.14950 1.16177 1.17101 1.18734 1.19708 1.19981 1.22127 1.22769 1.24157 1.26458 1.28410 1.29665 1.30529 1.34623 1.37863 1.41420 1.46439 1.47620 1.48854 1.52442 4.75674 4.87658 4.92622 5.90347 5.92084 5.94852 6.62530 8.85975 22.30313 22.47896 22.48861 22.53193 22.56355 22.60365 22.60988 22.61327 22.61642 22.65267 22.66377 22.67372 22.67963 22.69115 22.69904 22.70548 22.71328 22.77878 167.04836 217.76420 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 Cl P 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 -0.056659 0.658860 -0.454299 -0.484685 -0.387668 -0.398319 -0.372024 -0.342815 -0.398881 -0.398666 -0.399225 -0.407114 -0.379349 -0.384426 -0.064070 -0.222871 -0.216937 -0.223950 -0.279808 -0.222879 0.211496 0.236648 0.211343 0.224125 0.205795 0.209384 0.210508 0.216880 0.196067 0.216388 0.200295 0.188128 0.188785 0.199509 0.200450 0.189555 0.188989 0.197195 0.198879 0.190123 0.198357 0.190599 0.240274 0.257804 0.233032 0.235172 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 Cl P C C C C C C C C C C C C C C C C C C -0.056659 0.658860 -0.242803 -0.248037 0.047800 0.016861 0.055364 0.069640 -0.010458 -0.010371 -0.009219 -0.020931 0.009653 0.004531 -0.064070 -0.222871 0.023338 0.033854 -0.046776 0.012293 0.00000 3.35195625e-01 2.29254405e-01 1.10036791e+00 2.38975193e+02 1.66499740e+01 2.24443571e+02 5.80683399e+00 -1.59223149e+01 2.00955263e+02 -10.4870 0.0009 0.0010 0.0015 4.6955 10.8432 33.4311 45.7305 50.7077 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2234 45.0727 50.5248 54.8158 63.8396 65.7245 121.0823 139.2120 147.3679 157.0952 202.9143 212.6215 230.9271 234.9599 241.4986 290.3686 308.4761 334.2277 352.9576 368.4645 395.5389 416.5741 422.4172 430.9990 436.5798 446.7087 459.9148 488.2229 494.5503 527.8380 640.2108 688.7911 701.1632 711.9770 720.9402 758.3517 784.2242 785.2217 807.4000 808.9638 844.6009 848.9610 867.2695 881.8412 887.9533 889.7037 891.1837 911.8921 916.8302 951.0160 985.7210 989.1939 990.9117 1000.8885 1029.8980 1046.4979 1048.1028 1053.6570 1059.0450 1070.5971 1075.4310 1084.6172 1098.3094 1110.3813 1112.8373 1115.1819 1122.7442 1170.7800 1173.7756 1180.5258 1186.1581 1203.9757 1249.2474 1253.2970 1256.8564 1259.3793 1261.5946 1267.3826 1271.5085 1296.8026 1306.1518 1322.7110 1328.1622 1330.4868 1332.0788 1333.0825 1337.2859 1341.5769 1343.6130 1350.9365 1353.1430 1355.2158 1409.9705 1438.7055 1456.8850 1461.0432 1461.2767 1461.5210 1462.2998 1464.7714 1468.0016 1469.3800 1474.8343 1477.5478 1563.0149 1583.3579 2956.9115 2959.6141 2962.6184 2963.2741 2963.6529 2964.5707 2965.3422 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1.0654 1.0685 1.0676 1.0987 1.0965 1.0962 1.0955 1.1014 1.1010 1.1018 1.1021 1.1032 1.1023 1.0853 1.0901 1.0951 1.0996 0.0045 0.0039 0.0065 0.0055 0.0085 0.0102 0.0289 0.0535 0.0543 0.0568 0.0790 0.0715 0.0628 0.1374 0.0855 0.1304 0.1252 0.2093 0.2546 0.4535 0.3747 0.3358 0.2757 0.3279 0.3591 0.4645 0.4665 0.2478 0.2491 0.6660 1.5584 0.8633 1.8166 0.9556 1.2127 0.4114 0.5266 0.5272 1.2113 1.1798 0.6778 0.6896 0.5867 1.0671 0.7868 0.7104 1.0426 0.8865 0.9432 0.7282 0.7601 1.1765 1.2808 4.2819 2.1200 1.1664 1.2189 0.8621 0.8214 0.9020 0.9098 1.2857 1.3568 1.8872 1.9320 1.3950 1.2534 0.9249 1.1203 1.2421 1.2406 1.1801 1.2485 1.2158 1.1974 1.2194 1.1865 1.2175 1.2093 1.2299 1.2279 1.4001 1.3903 1.4956 1.4250 1.4302 1.4309 1.5921 1.6090 1.5808 3.0984 2.0986 2.4813 2.6472 1.3602 1.3669 1.3697 1.3695 1.3721 1.3731 1.3738 1.3792 1.4034 1.4051 8.3300 9.7897 5.5523 5.4805 5.5002 5.4936 5.4940 5.5106 5.5005 5.5223 5.5201 5.5289 5.5748 5.5740 5.8988 5.9038 5.9100 5.9099 5.9525 5.9546 5.9737 5.9868 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