Gaussian 09 GINC-KIMIK2076 CBGUSER 000024707 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29864.inp" -scrdir="/scratch/" chk=000024707.chk nprocshared=4 mem=3GB #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 000024707 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 22 6 41 21 46 4 6 8 13 5 9 23 7 12 24 11 17 10 14 25 10 26 27 11 28 29 30 31 32 33 15 34 35 36 37 38 16 18 16 39 40 19 22 20 42 21 43 21 44 45 1.4319 0.9722 1.3607 0.9726 1.5533 1.5634 1.5504 1.5421 1.5446 1.5453 1.0998 1.5464 1.5368 1.1009 1.5318 1.4695 1.538 1.5213 1.099 1.5278 1.0969 1.0974 1.5309 1.0952 1.0961 1.0961 1.0975 1.0961 1.097 1.5266 1.0934 1.0964 1.0959 1.0918 1.0952 1.4072 1.4062 1.5061 1.0967 1.0974 1.4044 1.2004 1.3945 1.0875 1.3938 1.088 1.3904 1.0867 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 21 4 4 4 6 6 8 3 3 3 5 5 9 4 4 4 7 7 12 1 1 1 3 3 11 5 5 5 10 10 14 3 3 3 10 10 26 4 4 4 11 11 28 7 7 7 8 8 30 6 6 6 9 9 32 5 5 5 15 15 34 3 3 3 36 36 37 7 7 16 12 12 12 16 16 39 14 14 15 14 14 20 16 16 21 18 18 21 2 2 19 1 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 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 41 46 6 8 13 8 13 13 5 9 23 9 23 23 7 12 24 12 24 24 3 11 17 11 17 17 10 14 25 14 25 25 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 16 18 18 16 39 40 39 40 40 15 19 19 20 42 42 21 43 43 21 44 44 19 20 20 108.6406 108.9184 100.9849 110.6094 112.219 112.5365 110.6324 109.6586 117.3459 104.1355 108.9978 111.4795 108.0246 106.3095 113.2748 112.3134 106.9147 110.2741 107.6499 105.9784 109.7231 107.8092 108.7947 104.234 114.0198 112.0376 111.8967 112.6504 107.079 110.5188 107.7979 106.5742 113.6467 110.7537 110.0144 107.6636 108.5038 105.9325 107.1839 112.5086 110.1732 109.4011 110.8873 106.7272 111.799 110.8286 110.0336 110.5121 107.9491 105.487 105.7162 112.1285 112.0736 110.4561 109.1281 107.3369 110.4105 111.1925 110.6427 108.7361 108.8873 106.8686 110.9399 112.5188 111.9602 106.4144 107.7942 106.9063 121.9026 119.1302 118.9658 113.1891 108.6366 109.3284 109.9184 108.1212 107.4923 121.792 119.5227 118.6099 120.9438 120.2034 118.8527 120.7715 119.8216 119.4064 119.9154 119.2794 120.8049 120.0446 120.077 119.8772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A93 A94 A95 A96 6 17 6 17 17 22 17 22 22 45 22 45 27 27 27 27 -1 -1 -2 -2 179.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9611 179.9773 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 41 41 41 46 46 6 6 6 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 8 8 8 3 3 3 9 9 9 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 7 7 7 24 24 24 1 1 1 3 3 3 17 17 17 5 5 5 14 14 14 25 25 25 5 5 10 10 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 34 34 34 35 35 35 7 7 18 18 7 7 16 16 12 12 39 39 40 40 14 14 15 15 14 14 42 42 16 16 43 43 18 18 44 44 1 1 1 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 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 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 21 21 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 11 17 19 20 5 9 23 5 9 23 5 9 23 1 11 17 1 11 17 1 11 17 10 26 27 10 26 27 10 26 27 36 37 38 36 37 38 36 37 38 7 12 24 7 12 24 7 12 24 11 28 29 11 28 29 11 28 29 10 14 25 10 14 25 10 14 25 15 34 35 15 34 35 15 34 35 9 32 33 9 32 33 9 32 33 8 30 31 8 30 31 8 30 31 16 18 16 18 16 18 7 30 31 7 30 31 7 30 31 6 32 33 6 32 33 6 32 33 16 39 40 16 39 40 16 39 40 15 19 15 19 20 42 20 42 14 19 14 19 14 19 21 43 21 43 21 44 21 44 2 20 2 20 2 19 2 19 -75.3794 171.6959 49.9857 -179.8806 -0.2698 -162.0849 -38.3502 74.79 -42.7367 80.998 -165.8618 80.0736 -156.1917 -43.0516 -73.8939 41.3291 163.7982 168.1524 -76.6245 45.8445 45.0983 160.3213 -77.2096 49.5189 -71.8232 171.404 161.6336 40.2914 -76.4813 -74.7689 163.8889 47.1162 165.4546 -75.455 44.9835 53.508 172.5985 -66.9631 -71.1999 47.8905 168.329 42.8298 -82.922 161.2408 -77.1014 157.1469 41.3097 166.4496 40.6979 -75.1393 21.8594 -98.4401 142.6029 149.3159 29.0164 -89.9407 -93.1939 146.5066 27.5496 -47.6185 -172.8626 70.2933 79.2157 -46.0285 -162.8725 -165.6029 69.153 -47.6911 -169.9439 69.2682 -49.3286 62.6878 -58.1001 -176.6969 -53.543 -174.3309 67.0723 88.1441 -32.2773 -153.0763 -28.4186 -148.84 90.361 -152.1795 87.3991 -33.3999 55.3784 -68.3967 175.32 -178.2094 58.0155 -58.2677 -62.1032 174.1217 57.8384 17.0941 -163.3452 -108.8964 70.6643 134.2378 -46.2014 -57.4862 66.4668 -178.6435 65.5661 -170.4809 -55.5912 179.7938 -56.2532 58.6366 4.1211 125.6288 -116.596 126.3798 -112.1125 5.6626 -116.1686 5.3391 123.1143 -48.2374 -170.6221 72.3485 74.0059 -48.3788 -165.4083 -169.8968 67.7185 -49.311 -3.264 179.94 177.1745 0.3786 -179.4722 0.6221 0.1016 -179.8041 19.0035 -164.1723 140.6715 -42.5043 -102.2654 74.5589 -0.7174 179.0248 -177.6154 2.1268 -0.2545 179.9277 179.6525 -0.1653 -179.8206 0.5678 0.4361 -179.1755 -179.691 -0.0795 0.124 179.7355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 82344 LenC2= 14486 LenP2D= 46703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.04D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00256 0.00539 0.00587 0.00674 0.00894 0.01083 0.01233 0.01254 0.01458 0.01575 0.01988 0.02079 0.02090 0.02096 0.02177 0.02184 0.02198 0.02209 0.02354 0.02620 0.02727 0.03074 0.03247 0.03323 0.03819 0.03965 0.04044 0.04167 0.04321 0.04583 0.04745 0.04801 0.04957 0.04997 0.05123 0.05190 0.05299 0.05338 0.05388 0.05445 0.05584 0.05653 0.05830 0.06336 0.06477 0.06788 0.07009 0.07288 0.07382 0.07467 0.07830 0.07979 0.08053 0.08225 0.08318 0.08697 0.09237 0.09490 0.10232 0.10321 0.11177 0.11706 0.12206 0.12477 0.14508 0.15619 0.15965 0.15987 0.16000 0.16006 0.16026 0.16099 0.16549 0.16686 0.17041 0.19205 0.19891 0.21792 0.22275 0.23205 0.23762 0.24515 0.24703 0.25392 0.26705 0.26876 0.27195 0.27219 0.27720 0.27828 0.28339 0.28544 0.28718 0.29099 0.29400 0.29880 0.31065 0.33450 0.33541 0.33699 0.33824 0.33950 0.33966 0.34013 0.34040 0.34054 0.34069 0.34082 0.34113 0.34128 0.34157 0.34225 0.34261 0.34549 0.34606 0.34812 0.35087 0.35094 0.35476 0.37878 0.39049 0.40372 0.41546 0.44287 0.45763 0.46753 0.47545 0.51322 0.52820 0.52974 1.03483 RFO step: Lambda=-1.71186107D-07. 1 2 3 0.00100114 0.00000104 0.00000000 0.00000081 0.00000032 0.00000032 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 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 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1.81960 1.89925 1.83441 1.98348 2.00105 1.94065 1.95895 1.88616 1.94271 1.85345 1.87670 1.95983 1.91917 1.90920 1.89253 1.92344 1.85680 1.86359 1.93029 1.92877 1.92622 1.95007 1.86588 1.94688 1.91524 1.90541 1.93567 1.91060 1.84721 1.84715 1.88500 1.92676 1.97158 1.95353 1.87899 1.92486 1.93401 1.91489 1.91162 1.91326 1.86422 1.92890 1.94958 1.94654 1.86461 1.89861 1.87251 2.13771 2.07896 2.06637 1.96898 1.93033 1.89893 1.91495 1.89440 1.85214 2.11542 2.08960 2.07773 2.13156 2.07678 2.07482 2.10907 2.10524 2.06887 2.07249 2.10315 2.10754 2.04213 2.14385 2.09720 3.15474 3.14668 3.10331 3.16111 -1.27647 3.04841 0.90570 3.13877 -0.00580 -2.85280 -0.66785 1.31674 -0.81838 1.36658 -2.93201 1.36443 -2.73380 -0.74921 -1.26591 0.68277 2.88436 2.98433 -1.35018 0.85141 0.85508 2.80375 -1.27784 0.91129 -1.19756 3.05251 2.84086 0.73200 -1.30111 -1.31395 2.86037 0.82726 2.84261 -1.36711 0.72824 0.87055 2.94401 -1.24383 -1.25877 0.81470 2.91004 0.81167 -1.39863 2.85386 -1.30227 2.77062 0.73992 2.91216 0.70186 -1.32884 0.41702 -1.67920 2.54129 2.64236 0.54614 -1.51655 -1.56215 2.62481 0.56212 -0.86946 -3.05849 1.15820 1.37711 -0.81193 -2.87842 -2.90171 1.19245 -0.87404 -2.94260 1.22091 -0.83340 1.11152 -1.00816 -3.06246 -0.90780 -3.02747 1.20141 1.57988 -0.53610 -2.58614 -0.43798 -2.55396 1.67919 -2.62866 1.53855 -0.51149 0.99092 -1.16134 3.10468 -3.09420 1.03673 -0.98043 -1.05675 3.07418 1.05701 0.30307 -2.85676 -1.88484 1.23852 2.37514 -0.78468 -1.02821 1.11239 -3.13894 1.09593 -3.04666 -1.01481 3.12183 -1.02076 1.01109 0.01552 2.07456 -2.08427 2.11435 -2.10980 0.01456 -2.09523 -0.03620 2.08816 -0.85483 -3.00697 1.24840 1.27810 -0.87404 -2.90187 -2.96501 1.16604 -0.86178 -0.06365 3.11003 3.09605 -0.01345 -3.11648 0.03240 0.00763 -3.12668 0.34105 -2.83242 2.50170 -0.67176 -1.76476 1.34496 0.00904 -3.13736 -3.10116 0.03562 0.00287 -3.13641 3.13718 -0.00210 3.14036 0.00167 0.00349 -3.13521 3.13709 -0.00757 -0.00682 3.13170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000018 0.007048 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.597785e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 22 6 41 21 46 4 6 8 13 5 9 23 7 12 24 11 17 10 14 25 10 26 27 11 28 29 30 31 32 33 15 34 35 36 37 38 16 18 16 39 40 19 22 20 42 21 43 21 44 45 1.4945 0.9921 1.41 0.9892 1.5678 1.5853 1.5573 1.5468 1.5544 1.5628 1.1085 1.5568 1.5495 1.1133 1.5538 1.4737 1.5575 1.5312 1.1117 1.5449 1.1089 1.1069 1.5567 1.1058 1.1039 1.1073 1.1071 1.1024 1.1031 1.5426 1.1058 1.1074 1.1083 1.1024 1.105 1.4257 1.4173 1.526 1.1069 1.1107 1.4149 1.2329 1.4094 1.0974 1.4089 1.0956 1.4156 1.0979 1.0743 -DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 21 4 4 4 6 6 8 3 3 3 5 5 9 4 4 4 7 7 12 1 1 1 3 3 11 5 5 5 10 10 14 3 3 3 10 10 26 4 4 4 11 11 28 7 7 7 8 8 30 6 6 6 9 9 32 5 5 5 15 15 34 3 3 3 36 36 37 7 7 16 12 12 12 16 16 39 14 14 15 14 14 20 16 16 21 18 18 21 2 2 19 1 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 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 41 46 6 8 13 8 13 13 5 9 23 9 23 23 7 12 24 12 24 24 3 11 17 11 17 17 10 14 25 14 25 25 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 16 18 18 16 39 40 39 40 40 15 19 19 20 42 42 21 43 43 21 44 44 19 20 20 108.1754 110.5917 100.9251 110.1857 114.5975 110.2834 110.2014 110.2871 116.3915 104.8456 106.8745 112.6528 108.2853 107.3093 112.3913 114.2267 106.2788 110.2989 107.2349 105.8707 109.8858 104.2632 108.8179 105.0993 113.6499 114.6575 111.1869 112.2452 108.0682 111.309 106.1913 107.5294 112.2975 109.9589 109.3871 108.4276 110.2068 106.3873 106.7781 110.606 110.5056 110.3683 111.73 106.8984 111.5415 109.7365 109.1701 110.9135 109.4666 105.8394 105.8277 108.0255 110.3878 112.9721 111.9172 107.6528 110.2877 110.8082 109.7155 109.5302 109.6198 106.8122 110.5242 111.701 111.5245 106.8367 108.7769 107.2899 122.4762 119.1178 118.3979 112.8201 110.5947 108.799 109.722 108.5373 106.1201 121.2039 119.7231 119.0476 122.1267 118.9917 118.8803 120.839 120.6247 118.5358 118.7434 120.4953 120.7612 117.0033 122.8314 120.1652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 A94 A95 6 17 6 17 22 17 22 45 22 27 27 27 -1 -1 -2 180.7421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.258 177.802 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 41 41 41 46 46 6 6 6 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 8 8 8 3 3 3 9 9 9 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 7 7 7 24 24 24 1 1 1 3 3 3 17 17 17 5 5 5 14 14 14 25 25 25 5 5 10 10 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 34 34 34 35 35 35 7 7 18 18 7 7 16 16 12 12 39 39 40 40 14 14 15 15 14 14 42 42 16 16 43 43 18 18 44 1 1 1 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 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 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 6 6 6 21 21 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 11 17 19 20 5 9 23 5 9 23 5 9 23 1 11 17 1 11 17 1 11 17 10 26 27 10 26 27 10 26 27 36 37 38 36 37 38 36 37 38 7 12 24 7 12 24 7 12 24 11 28 29 11 28 29 11 28 29 10 14 25 10 14 25 10 14 25 15 34 35 15 34 35 15 34 35 9 32 33 9 32 33 9 32 33 8 30 31 8 30 31 8 30 31 16 18 16 18 16 18 7 30 31 7 30 31 7 30 31 6 32 33 6 32 33 6 32 33 16 39 40 16 39 40 16 39 40 15 19 15 19 20 42 20 42 14 19 14 19 14 19 21 43 21 43 21 44 21 44 2 20 2 20 2 19 2 -73.1599 174.6443 51.8652 179.8454 -0.3228 -163.4107 -38.2177 75.4893 -46.851 78.3421 -167.951 78.2196 -156.5874 -42.8804 -72.496 39.1555 165.3045 171.0163 -77.3321 48.8168 49.02 160.6715 -73.1795 52.1862 -68.6381 174.8749 162.7441 41.9197 -74.5673 -75.3102 163.8655 47.3785 162.8813 -78.3121 41.7421 49.8927 168.6993 -71.2465 -72.1014 46.7051 166.7593 46.4893 -80.1539 163.4992 -74.6438 158.713 42.3661 166.8372 40.194 -76.1529 23.7828 -96.3324 145.4924 151.2938 31.1787 -86.9966 -89.6174 150.2674 32.0922 -49.8319 -175.2558 66.3374 78.8935 -46.5304 -164.9372 -166.27 68.3061 -50.1007 -168.6027 69.9464 -47.7554 63.676 -57.7749 -175.4767 -52.0196 -173.4705 68.8277 90.4042 -30.8512 -148.3127 -25.1969 -146.4523 96.0862 -150.7201 88.0245 -29.437 56.7949 -66.5267 177.8961 -177.2604 59.418 -56.1592 -60.5225 176.1559 60.5787 17.3895 -163.6609 -107.9675 70.9821 136.114 -44.9364 -58.9097 63.7402 -179.838 62.7926 -174.5575 -58.1357 178.8656 -58.4845 57.9373 1.0194 119.0221 -119.2704 121.2872 -120.7101 0.9974 -119.913 -1.9103 119.7972 -48.9693 -172.283 71.5342 73.2378 -50.0759 -166.2586 -169.8738 66.8125 -49.3702 -3.6675 178.1823 177.3756 -0.7746 -178.5524 1.8646 0.4402 -179.1428 19.5447 -162.2928 143.3414 -38.4962 -101.1085 77.0539 0.5206 -179.7576 -177.6696 2.0522 0.1632 -179.704 179.7467 -0.1206 179.9317 0.0951 0.2042 -179.6324 179.7391 -0.4342 -0.394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.780510 0.000000 2.450613 8.545789 0.000000 2.913677 7.980778 1.553320 0.000000 4.431318 6.476464 2.646257 1.544562 0.000000 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2.847410 2.653251 3.062920 5.830953 4.065342 4.361491 5.123609 5.236193 6.987639 2.571859 0.000000 5.490708 6.211588 3.395377 2.860374 2.175546 4.380457 1.111723 2.761007 2.955682 2.151165 3.967529 3.484957 4.565668 2.146156 3.919815 3.366525 5.246292 2.707469 4.534559 4.077610 4.820100 6.174164 3.888723 2.405244 0.000000 4.129084 8.305989 2.198599 2.875588 3.397725 2.677390 2.810645 1.108895 2.855701 2.167841 2.722202 4.596951 3.493994 4.201716 5.629682 5.368872 2.976041 4.680284 6.615701 6.075058 6.916261 3.716446 3.896031 4.084045 2.545225 0.000000 4.206419 8.602914 2.189737 3.520812 4.037165 2.932156 3.526044 1.106914 4.098747 2.189391 3.784088 4.736223 2.683351 4.732095 5.875664 5.712450 2.774620 5.265115 6.905651 6.547213 7.267448 3.220386 4.318798 5.005714 3.761801 1.774121 0.000000 4.154980 8.224486 3.041960 2.209383 2.663484 3.242470 2.857076 3.158702 1.105755 3.573376 2.200958 4.192872 4.516129 4.161052 5.054727 5.066710 4.329505 4.897740 6.355051 6.224167 6.849994 5.404337 3.049623 2.579028 2.220111 2.632387 4.182241 0.000000 3.481219 9.207715 3.387611 2.206676 3.076411 3.243930 4.005168 4.207239 1.103854 4.762752 2.216795 4.297265 4.608340 5.248852 5.305693 5.787075 4.596281 6.246052 7.115271 7.495866 7.869648 5.784007 2.351638 2.783924 3.706835 3.954396 5.173678 1.775043 0.000000 5.332425 6.344803 2.869393 3.364386 2.865051 4.383174 2.194717 2.198671 4.504516 1.107282 5.029128 2.966250 2.929089 2.792494 3.723636 3.452304 4.900175 3.563539 4.549449 4.647849 5.052815 5.606692 4.089790 3.897814 3.077441 3.096851 2.533719 4.460651 5.404687 0.000000 6.004511 6.281595 3.528074 3.991681 3.521775 4.736453 2.187230 2.180002 4.589371 1.107080 5.013138 4.194009 4.161933 2.757733 4.713679 3.961404 5.048926 2.879606 4.913072 4.103020 4.974962 5.623366 4.983469 4.320989 2.472680 2.482818 2.507985 4.169270 5.585503 1.766599 0.000000 2.389858 10.979669 3.382665 3.269036 4.677331 2.165537 5.296212 4.200960 2.231151 5.397392 1.102377 5.852575 4.559478 6.777496 7.136730 7.541318 3.015710 7.639654 8.928458 9.012744 9.584424 4.024641 3.425243 4.831460 4.955034 3.805920 4.778022 2.967278 2.395880 6.060704 6.114543 0.000000 3.321871 10.139298 3.045502 3.261582 4.396361 2.196679 4.469968 3.155977 2.218596 4.374926 1.103130 5.758735 4.477685 5.949421 6.928229 6.977479 2.639712 6.557135 8.307135 7.958518 8.737609 3.506862 3.931096 4.689614 3.942491 2.409223 3.697098 2.353423 2.965228 5.229739 4.846196 1.780356 0.000000 5.098653 6.384985 3.226049 2.954721 2.200286 4.729531 2.784456 3.626270 4.447770 2.913729 5.341102 1.105805 2.895481 3.155628 2.177786 2.913660 5.710227 4.460594 4.111447 5.334169 5.178589 6.666791 3.099531 3.076175 3.841875 4.501776 4.230148 4.720763 4.965675 2.306529 3.856514 6.155166 5.947477 0.000000 4.853371 7.094596 3.695461 2.769054 2.187506 4.868618 3.510089 4.567396 4.103666 4.160043 5.212761 1.107410 3.583894 3.965928 2.180137 3.498066 6.137583 5.382608 4.691862 6.235381 5.935991 7.251986 2.398139 2.527684 4.330511 5.237319 5.357090 4.565136 4.220711 3.879437 5.183918 5.789364 6.029507 1.776948 0.000000 3.043547 9.741074 2.196104 3.554559 4.432175 2.732312 4.769978 2.899349 4.589932 3.793393 4.216688 4.543478 1.108288 5.953490 5.976339 6.431934 2.812281 6.915119 7.695046 8.110459 8.447240 3.384452 3.665607 5.441018 5.334238 3.792188 2.609217 5.228163 5.378621 3.516413 4.580726 4.859787 4.713545 3.884845 4.671687 0.000000 3.960381 8.103586 2.206517 3.047280 3.307295 3.537035 3.633424 2.711569 4.455846 2.831989 4.682712 3.041791 1.102371 4.544380 4.349981 4.815886 4.097374 5.609565 6.022504 6.684276 6.852113 4.856021 3.236809 4.386737 4.474798 3.790227 2.818697 4.930254 5.214799 2.209900 3.744132 5.488504 5.223782 2.199917 3.359811 1.775181 0.000000 2.664137 9.351292 2.206323 2.772539 3.619913 2.921517 4.507042 3.510650 4.057335 4.087050 4.131713 3.454653 1.105037 5.618038 4.962040 5.789263 3.742564 6.832545 7.092002 7.974112 8.076792 4.659719 2.398934 4.484844 5.176198 4.366303 3.760927 4.874127 4.560375 3.769865 5.114704 4.634533 4.953378 3.031905 3.226329 1.799397 1.777757 0.000000 7.236700 4.962500 5.520280 4.782067 3.502537 6.962248 3.984870 5.790602 6.032255 4.712895 7.266096 2.192261 5.334486 3.401685 1.106933 2.166579 8.069746 4.564246 2.699714 4.856979 4.081053 9.074710 4.805938 3.709561 4.940334 6.486152 6.495270 6.100657 6.261425 4.202161 5.391974 8.013730 7.866755 2.463955 2.572537 6.332344 4.625686 5.281146 0.000000 6.897043 5.222016 5.367264 4.212298 2.862233 6.617602 3.579996 5.717636 5.120156 4.786937 6.551862 2.171911 5.620600 3.153297 1.110653 2.154049 7.888670 4.363979 2.939405 4.813888 4.223264 9.002961 4.257870 2.530066 4.246031 6.158744 6.636502 5.094418 5.136459 4.672542 5.505113 7.209431 7.152095 3.077968 2.434867 6.709149 5.194112 5.528352 1.772441 0.000000 0.992083 11.212727 2.790561 3.520152 4.941538 2.035331 5.767745 4.130502 3.994057 5.317727 3.280920 5.333309 2.621176 7.156386 6.873371 7.600237 2.530902 8.251868 8.983222 9.545192 9.863015 3.381471 3.166451 5.603336 6.054578 4.562151 4.241626 4.972599 4.393986 5.381466 6.227795 3.337407 4.097608 5.141074 5.053569 2.526059 3.705018 2.317889 7.374398 7.262524 0.000000 7.794816 4.638518 5.431496 5.221234 4.211519 6.573302 2.720941 4.318564 5.482321 3.117930 6.335997 4.942174 6.277232 2.172776 4.740001 3.435750 7.132079 1.097436 3.898803 2.164466 3.422676 7.812372 6.212180 4.453827 2.536831 4.202847 4.924655 4.674712 6.225483 3.728651 2.530904 7.370157 6.092703 5.040139 6.001611 6.909095 5.826587 7.045185 5.517806 5.234896 8.217493 0.000000 9.263937 2.589199 7.234333 6.492491 4.970396 8.709713 4.774831 7.040148 7.453879 5.641052 8.780295 4.215293 7.319359 3.455150 2.742298 2.186687 9.729855 3.896789 1.095592 3.430573 2.158715 10.672192 6.806269 4.943533 5.488105 7.535021 7.744414 7.160274 7.727052 5.314110 5.890778 9.626799 9.149777 4.493468 4.877459 8.261378 6.531948 7.503461 2.526395 2.994309 9.502328 4.994156 0.000000 10.036694 2.752225 7.632407 7.294812 5.997071 8.916204 4.724948 6.619173 7.712456 5.215601 8.726175 6.263623 8.235470 3.465101 5.468283 3.943451 9.524839 2.182315 3.447039 1.097944 2.190717 10.195571 8.150398 6.085212 4.789089 6.654483 7.148749 6.928833 8.316401 5.446565 4.645455 9.737902 8.555689 6.363067 7.312440 8.916550 7.569456 8.915915 5.935828 5.885505 10.403765 2.496672 4.339210 0.000000 4.468007 12.484983 4.653099 6.026080 7.217795 3.780270 7.110766 4.578129 5.990288 6.026748 4.665949 8.005807 4.924703 8.495008 9.384799 9.466739 2.307106 9.015189 10.737231 10.343660 11.134679 1.074250 6.435650 8.013866 7.056700 4.536535 3.899260 6.382509 6.828206 6.359754 6.281322 4.980382 4.398366 7.572150 8.255608 4.136832 5.663978 5.568084 9.997657 9.999417 4.283478 8.505153 11.541782 10.859988 0.000000 11.487480 0.989170 9.138436 8.642516 7.164163 10.555035 6.228995 8.363367 9.273347 6.851931 10.456606 6.974461 9.493601 4.724433 5.766465 4.437445 11.304989 3.934604 3.241370 2.539123 1.986882 12.054228 9.301575 7.155189 6.542668 8.586297 8.917143 8.616752 9.732477 6.790775 6.496680 11.427734 10.463917 7.102504 7.896658 10.264446 8.688265 10.005048 5.867751 6.068558 11.791766 4.656315 3.560182 2.388449 12.769711 0.000000 0.7788203 0.1405289 0.1333582 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= 260 260 260 260 260 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 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= 82344 LenC2= 14437 LenP2D= 46399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.50D-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= 260 260 260 260 260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -925.202969485872 -925.336947110123 -0.133977624252 -925.631784546860 -0.294837436737 -925.643488776753 -0.011704229893 -925.655629156276 -0.012140379522 -925.657477438147 -0.001848281871 -925.657600358005 -0.000122919857 -925.657625708809 -0.000025350804 -925.657635156142 -0.000009447333 -925.657644145330 -0.000008989188 -925.657642567180 0.000001578150 -925.657644661999 -0.000002094819 -925.657644730359 -0.000000068360 -925.657644732956 -0.000000002597 -925.657644733366 -0.000000000410 -925.657644733378 -0.000000000013 -925.657644733414 -0.000000000036 -925.657644733 17 9.221144159685e+02 -5.839601727698e+03 2.149519717127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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. -3.81659036e-02 -7.49588818e-01 -1.46178957e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009904712 0.026530116 0.013826314 -0.030178377 0.014548047 -0.008230120 -0.012328975 0.003465879 -0.011726968 -0.005024823 -0.004373689 0.010628708 0.002709629 0.002111467 -0.010363487 -0.001272157 -0.026298707 0.000867954 -0.002965053 0.002325852 0.000522043 0.004892531 -0.000035098 0.000072368 -0.003141564 0.005862044 0.007318688 0.002834492 -0.000481069 -0.000028010 0.000906773 0.001181794 0.012560407 -0.003366224 -0.000415273 0.002266829 0.003075718 -0.001467937 0.000176532 0.010275406 -0.001122175 0.002641626 0.002060467 0.001301931 -0.003843085 -0.005161969 0.001729461 0.000416961 -0.035979909 0.041039505 0.017414060 0.001655227 -0.000171890 -0.000240852 -0.002146750 0.007876650 -0.003844819 0.009147930 -0.015217698 0.005586331 0.016529554 0.004492431 0.000952066 0.033947025 -0.044574985 -0.020088393 0.002254382 0.003454140 -0.004385609 -0.001623131 0.002556342 0.006411785 0.003557412 -0.005686961 0.005717275 0.003024555 -0.002290582 0.007214696 0.005287779 -0.002388902 -0.004227734 -0.007006349 -0.002709460 0.001767858 -0.001142719 0.004445868 0.003439305 -0.002904580 0.004054030 -0.005547519 -0.004258620 -0.005058642 0.000793542 0.007632053 0.000104174 -0.002850068 0.004224857 -0.004956270 -0.002753923 0.002642259 -0.003518058 -0.006735334 0.004595666 0.005474007 0.000534561 0.005648414 -0.005237722 -0.004464824 -0.006336833 -0.001398674 -0.001786123 0.000744080 0.006277717 0.001162499 -0.005493849 0.004199232 -0.003323894 -0.001471575 0.006329193 0.004888839 0.005544689 0.002243065 -0.015216607 0.004249243 -0.004276886 0.002237001 -0.003702013 0.003571421 -0.001858566 -0.005391275 -0.006761168 0.001559676 0.003942279 -0.004801781 -0.001868053 -0.010390388 -0.011930739 0.002406065 0.044574985 0.009785510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -925.672912327076 -925.672932185616 -0.000019858539 -925.672931442728 0.000000742888 -925.672932395354 -0.000000952626 -925.672932413876 -0.000000018522 -925.672932425051 -0.000000011175 -925.672932425533 -0.000000000482 -925.672932425545 -0.000000000012 -925.672932425529 0.000000000016 -925.672932426 9 9.208254491820e+02 -5.798459236097e+03 2.129751395938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787202 -18.760541 -9.975584 -9.960850 -9.913730 -9.913098 -9.908812 -9.907763 -9.903417 -9.901178 -9.900672 -9.900266 -9.896501 -9.894856 -9.893254 -9.892879 -9.892786 -9.889599 -9.889403 -9.888492 -9.887839 -9.884475 -0.963652 -0.929012 -0.787678 -0.771940 -0.734438 -0.709986 -0.695028 -0.689291 -0.670346 -0.660288 -0.643815 -0.620776 -0.599211 -0.566291 -0.552986 -0.548491 -0.533413 -0.527408 -0.505573 -0.483153 -0.473741 -0.460743 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 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 1.13240 0.85934 0.94817 0.93325 1.25829 1.08697 1.07721 0.46407 0.38553 0.30042 1.13231 0.85944 0.94845 0.89933 1.01725 1.13388 1.30171 0.28271 0.34394 0.52005 1.17442 0.81384 0.72083 0.54876 0.82987 0.86499 0.86019 -0.05690 -0.03288 -0.04009 1.17434 0.81393 0.71669 0.64515 0.86650 0.90375 0.84007 0.00617 0.16580 0.04366 1.17431 0.81400 0.71546 0.64063 0.86580 0.86305 0.88904 0.02586 0.02764 0.06932 1.17451 0.81371 0.74128 0.57687 0.85980 0.73549 0.91148 0.04172 -0.03072 0.11137 1.17429 0.81392 0.71476 0.67820 0.86123 0.87680 0.88994 0.01846 0.05496 0.14015 1.17428 0.81411 0.71836 0.68226 0.86846 0.87186 0.92300 0.08094 0.12957 0.22140 1.17429 0.81416 0.72177 0.63649 0.86390 0.90890 0.88458 0.13984 0.20427 0.15815 1.17430 0.81409 0.72024 0.65917 0.86173 0.90276 0.88907 0.09053 0.23273 0.17299 1.17429 0.81412 0.72542 0.63758 0.89704 0.92715 0.83815 0.15081 0.26140 0.10586 1.17427 0.81415 0.71885 0.65443 0.86439 0.90467 0.89502 0.07885 0.22981 0.16029 1.17422 0.81422 0.71966 0.73183 0.92302 0.91731 0.87561 0.28165 0.23193 0.16787 1.17435 0.81380 0.74599 0.46439 0.89908 0.89884 0.79703 -0.12416 -0.16913 0.17982 1.17425 0.81413 0.72021 0.67252 0.87699 0.88133 0.91971 0.12855 0.16010 0.23269 1.17440 0.81380 0.75277 0.43880 0.91437 0.89137 0.77064 -0.17300 -0.09755 0.18381 1.17455 0.81370 0.76677 0.21586 0.85067 0.88331 0.81100 0.07615 0.02834 0.14646 1.17437 0.81400 0.75114 0.54412 0.91594 0.91644 0.78411 0.08704 0.15977 0.24893 1.17429 0.81401 0.74345 0.57430 0.92243 0.90612 0.81599 0.13881 0.19990 0.25763 1.17431 0.81413 0.74096 0.55108 0.91852 0.89735 0.82278 0.12698 0.12777 0.25593 1.17447 0.81400 0.77424 0.32645 0.75274 0.95218 0.82187 -0.01304 -0.05199 0.16463 1.17451 0.81402 0.74354 0.56603 0.85207 0.88621 0.81926 0.22688 0.22107 0.24768 0.51641 0.25112 0.51623 0.28623 0.51658 0.27153 0.51554 0.27084 0.51363 0.26594 0.51755 0.25779 0.51619 0.26030 0.51528 0.26496 0.51559 0.26442 0.51052 0.24523 0.51454 0.24402 0.51725 0.26606 0.51456 0.27976 0.50982 0.25876 0.51362 0.25580 0.51070 0.26722 0.51353 0.26128 0.51110 0.26512 0.48762 0.16728 0.51734 0.24930 0.51230 0.23168 0.51382 0.26859 0.49943 0.21403 0.48583 0.16241 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.445641 -0.439068 0.316975 -0.176059 -0.085110 0.064496 -0.222715 -0.484240 -0.506356 -0.517601 -0.531815 -0.494726 -0.837329 0.319991 -0.580484 0.330588 0.233191 -0.395870 -0.546921 -0.429801 0.284456 -0.551281 0.232472 0.197540 0.211882 0.213620 0.220427 0.224659 0.223504 0.219761 0.219984 0.244248 0.241435 0.216686 0.205678 0.231420 0.230582 0.222078 0.225185 0.223780 0.345105 0.233368 0.256017 0.217587 0.286536 0.351764 0.00000 -5.64931113e-02 -7.30716903e-01 -1.63745280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1436 -1.8573 -0.4162 1.9088 -137.5778 -122.3849 -130.2100 4.8313 -8.9927 -3.0855 -7.5203 7.6727 -0.1525 4.8313 -8.9927 -3.0855 -49.1252 -17.4655 5.3803 -29.2433 -113.7501 -17.4810 19.5398 2.3461 -2.4324 10.4444 -8577.4091 -1267.0218 -833.9084 347.1820 -359.9276 -20.4792 10.9079 23.1191 16.4581 -1385.7884 -1584.1852 -343.3951 -17.7806 -56.2436 -4.5899 0 -925.6729324 4.385E-9 4.19E-5 -5.5911224,5.7044722,-0.1133498,3.5919896,-6.6858272,-2.2939587 C01 [X(C20H24O2)] -0.0564931 -0.7307169 -0.1637453 @ -0.000100504 -0.000207708 0.000047804 0.000018542 0.000005436 -0.000005591 -0.000093661 -0.000037719 -0.000025055 -0.000010519 0.000002269 0.000067479 -0.000023592 0.000020637 -0.000017502 0.000188900 0.000274732 -0.000050079 -0.000006488 -0.000027184 0.000021422 0.000043075 -0.000008802 0.000003545 0.000012162 -0.000010573 -0.000010297 -0.000019994 -0.000025553 -0.000001366 -0.000064683 -0.000009857 0.000114620 0.000007440 -0.000008411 0.000014133 0.000021242 0.000020181 -0.000036835 0.000015635 0.000043024 -0.000018049 0.000017240 0.000006828 0.000001581 0.000014147 -0.000045918 0.000016248 0.000011167 -0.000033506 -0.000013382 -0.000064440 0.000021614 -0.000024338 -0.000011261 -0.000012391 0.000000578 0.000063038 -0.000047287 0.000017628 0.000001108 0.000005525 -0.000016434 -0.000013362 0.000010448 -0.000020373 0.000003167 0.000000961 -0.000001978 -0.000007696 -0.000006184 0.000000288 -0.000001118 0.000005050 -0.000015566 -0.000001622 0.000015087 -0.000014040 -0.000005016 0.000017326 0.000016032 0.000009037 -0.000001409 -0.000023606 0.000003050 -0.000015158 -0.000022055 0.000012093 -0.000000324 0.000002475 0.000006291 0.000025606 -0.000010002 -0.000005190 0.000019355 -0.000021899 0.000004977 0.000023085 -0.000014958 -0.000005066 0.000010190 0.000004248 -0.000005960 -0.000014849 0.000000101 -0.000017443 0.000006351 0.000026546 0.000012735 0.000010402 0.000008421 -0.000018483 -0.000014242 0.000006748 -0.000013521 -0.000009473 0.000005452 -0.000004134 -0.000007204 -0.000015119 0.000003170 0.000014599 0.000019297 0.000006397 -0.000004761 -0.000007899 0.000003410 -0.000015855 0.000000984 -0.000003833 0.000021688 -0.000020414 0.000021156 0.000003899 0.000018970 -0.000001592 -0.000019924 -0.000007761 272.21279999999985 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000024707 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3189.inp" -scrdir="/scratch/" chk=000024707-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000024707 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000263 0.000061 0.035722 0.007723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.052295e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1822.2094061384 268 624 268 80 80 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 0 272.21279999999985 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.926060 0.000000 2.521606 8.637830 0.000000 2.959617 8.072280 1.567794 0.000000 4.481367 6.557192 2.653409 1.554391 0.000000 1.494458 10.087757 1.585348 2.431756 3.881447 0.000000 5.342837 5.783340 3.057887 2.585193 1.556769 4.355691 0.000000 3.885836 8.003324 1.557321 2.562852 3.018217 2.578823 2.565105 0.000000 3.142905 8.796216 2.481095 1.562795 2.594156 2.481326 3.257471 3.131145 0.000000 5.091510 6.485364 2.576386 2.972509 2.569452 3.945499 1.557534 1.544928 3.794180 0.000000 2.406630 10.033797 2.492172 2.504028 3.853042 1.553788 4.294637 3.134299 1.556695 4.318546 0.000000 5.106515 6.225374 3.409673 2.606512 1.549535 4.790417 2.549178 3.921986 3.958625 3.235572 5.103134 0.000000 2.883043 8.920021 1.546775 2.620931 3.397345 2.568935 3.919804 2.547186 3.870662 3.205873 3.852170 3.462660 0.000000 6.784380 4.252661 4.487703 3.947015 2.563783 5.864130 1.531216 3.922276 4.655352 2.550271 5.801331 2.904647 5.089012 0.000000 6.612791 4.935355 4.828176 3.941341 2.537338 6.229554 3.039648 5.053544 5.067492 4.004045 6.371120 1.542552 4.929882 2.572086 0.000000 7.294652 3.715371 5.165360 4.452484 2.923122 6.613007 2.592604 4.922377 5.378323 3.581085 6.647904 2.556185 5.476607 1.425695 1.526009 0.000000 2.413697 10.916441 2.561145 3.785629 5.101574 1.473681 5.266756 2.955996 3.776311 4.487101 2.548836 5.964170 3.184806 6.747558 7.386040 7.620851 0.000000 7.864278 3.745158 5.489576 5.115794 3.864062 6.781187 2.542741 4.591020 5.595505 3.199150 6.624978 4.314608 6.173374 1.417326 3.855331 2.442018 7.488496 0.000000 8.702866 2.403561 6.545042 5.866339 4.331060 8.010247 3.879470 6.192127 6.744943 4.752259 8.029864 3.847784 6.778665 2.456595 2.535221 1.414901 8.972997 2.801393 0.000000 9.189193 2.481210 6.810144 6.390654 5.023887 8.153332 3.858220 5.939052 6.922633 4.482735 8.012933 5.197614 7.360985 2.473839 4.370526 2.845552 8.863983 1.409414 2.448111 0.000000 9.553765 1.410020 7.255939 6.698778 5.202556 8.688950 4.374401 6.623319 7.413876 5.121519 8.629284 4.997647 7.614392 2.844174 3.840744 2.455751 9.525806 2.430892 1.408893 1.415591 0.000000 3.470443 11.723144 3.644787 4.974662 6.214687 2.706079 6.213593 3.733384 4.951096 5.238920 3.655234 7.032058 4.039074 7.643941 8.432220 8.577959 1.232935 8.259578 9.886352 9.614115 10.351763 0.000000 2.664056 8.648996 2.166983 1.108540 2.173990 2.741743 3.515158 3.490655 2.168429 3.914324 2.967367 2.697044 2.708313 4.717375 4.102415 4.945772 4.166326 5.992908 6.334319 7.187860 7.324330 5.373439 0.000000 5.012131 6.538046 3.544448 2.150743 1.113291 4.519782 2.165632 3.933452 2.652801 3.498571 4.145585 2.141024 4.400206 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7.541318 3.015711 7.639654 8.928459 9.012744 9.584425 4.024641 3.425243 4.831460 4.955035 3.805921 4.778022 2.967278 2.395881 6.060704 6.114544 0.000000 3.321871 10.139298 3.045502 3.261583 4.396361 2.196678 4.469967 3.155977 2.218596 4.374926 1.103130 5.758734 4.477685 5.949421 6.928229 6.977479 2.639711 6.557135 8.307135 7.958518 8.737609 3.506862 3.931096 4.689614 3.942491 2.409223 3.697098 2.353423 2.965228 5.229738 4.846196 1.780356 0.000000 5.098653 6.384985 3.226049 2.954721 2.200286 4.729532 2.784456 3.626269 4.447770 2.913729 5.341101 1.105805 2.895482 3.155628 2.177786 2.913660 5.710228 4.460594 4.111447 5.334169 5.178588 6.666792 3.099531 3.076175 3.841874 4.501776 4.230148 4.720763 4.965674 2.306530 3.856515 6.155167 5.947477 0.000000 4.853370 7.094597 3.695460 2.769053 2.187506 4.868618 3.510090 4.567395 4.103666 4.160043 5.212760 1.107410 3.583894 3.965928 2.180138 3.498067 6.137583 5.382608 4.691863 6.235382 5.935991 7.251986 2.398138 2.527684 4.330511 5.237319 5.357090 4.565136 4.220711 3.879437 5.183918 5.789364 6.029507 1.776948 0.000000 3.043547 9.741074 2.196104 3.554560 4.432175 2.732312 4.769978 2.899350 4.589933 3.793394 4.216688 4.543478 1.108288 5.953491 5.976339 6.431935 2.812282 6.915120 7.695046 8.110460 8.447241 3.384453 3.665607 5.441019 5.334238 3.792188 2.609217 5.228163 5.378621 3.516414 4.580727 4.859788 4.713544 3.884846 4.671686 0.000000 3.960381 8.103586 2.206517 3.047280 3.307296 3.537036 3.633425 2.711569 4.455846 2.831990 4.682712 3.041791 1.102371 4.544381 4.349982 4.815886 4.097375 5.609565 6.022504 6.684276 6.852114 4.856022 3.236810 4.386737 4.474798 3.790227 2.818698 4.930254 5.214800 2.209900 3.744133 5.488505 5.223782 2.199918 3.359811 1.775182 0.000000 2.664137 9.351292 2.206323 2.772540 3.619913 2.921518 4.507042 3.510649 4.057335 4.087050 4.131713 3.454653 1.105037 5.618038 4.962040 5.789263 3.742565 6.832545 7.092002 7.974112 8.076792 4.659719 2.398934 4.484844 5.176198 4.366303 3.760928 4.874127 4.560375 3.769865 5.114704 4.634534 4.953378 3.031905 3.226329 1.799397 1.777757 0.000000 7.236699 4.962500 5.520279 4.782067 3.502536 6.962248 3.984870 5.790601 6.032254 4.712894 7.266095 2.192261 5.334485 3.401685 1.106932 2.166579 8.069746 4.564246 2.699714 4.856979 4.081054 9.074709 4.805937 3.709560 4.940334 6.486152 6.495270 6.100656 6.261424 4.202161 5.391974 8.013730 7.866754 2.463954 2.572537 6.332344 4.625685 5.281146 0.000000 6.897042 5.222016 5.367264 4.212298 2.862233 6.617602 3.579996 5.717635 5.120155 4.786936 6.551862 2.171910 5.620599 3.153296 1.110653 2.154049 7.888670 4.363979 2.939405 4.813887 4.223264 9.002961 4.257870 2.530065 4.246031 6.158744 6.636502 5.094418 5.136459 4.672541 5.505113 7.209431 7.152095 3.077967 2.434867 6.709148 5.194112 5.528352 1.772441 0.000000 0.992084 11.212727 2.790561 3.520153 4.941538 2.035332 5.767745 4.130502 3.994057 5.317728 3.280920 5.333309 2.621176 7.156387 6.873372 7.600237 2.530902 8.251868 8.983223 9.545193 9.863016 3.381471 3.166451 5.603337 6.054578 4.562151 4.241626 4.972599 4.393986 5.381465 6.227796 3.337408 4.097608 5.141074 5.053569 2.526059 3.705018 2.317889 7.374397 7.262524 0.000000 7.794816 4.638518 5.431496 5.221234 4.211519 6.573302 2.720941 4.318564 5.482321 3.117929 6.335997 4.942174 6.277231 2.172776 4.740001 3.435750 7.132079 1.097437 3.898803 2.164466 3.422676 7.812372 6.212180 4.453827 2.536831 4.202847 4.924655 4.674712 6.225483 3.728651 2.530903 7.370157 6.092703 5.040139 6.001611 6.909095 5.826587 7.045185 5.517806 5.234896 8.217493 0.000000 9.263937 2.589200 7.234333 6.492491 4.970396 8.709714 4.774832 7.040148 7.453879 5.641051 8.780295 4.215293 7.319360 3.455151 2.742297 2.186687 9.729856 3.896790 1.095592 3.430574 2.158716 10.672192 6.806269 4.943533 5.488106 7.535022 7.744415 7.160274 7.727052 5.314110 5.890778 9.626799 9.149777 4.493467 4.877459 8.261378 6.531949 7.503461 2.526395 2.994309 9.502328 4.994156 0.000000 10.036694 2.752224 7.632408 7.294812 5.997071 8.916204 4.724948 6.619173 7.712456 5.215601 8.726175 6.263624 8.235470 3.465101 5.468283 3.943450 9.524839 2.182315 3.447039 1.097943 2.190717 10.195572 8.150398 6.085212 4.789089 6.654483 7.148750 6.928833 8.316402 5.446566 4.645455 9.737902 8.555690 6.363066 7.312440 8.916551 7.569456 8.915915 5.935827 5.885504 10.403766 2.496673 4.339210 0.000000 4.468007 12.484982 4.653098 6.026080 7.217794 3.780269 7.110765 4.578129 5.990288 6.026748 4.665949 8.005806 4.924703 8.495008 9.384799 9.466739 2.307105 9.015189 10.737231 10.343660 11.134679 1.074249 6.435650 8.013866 7.056699 4.536535 3.899260 6.382508 6.828206 6.359753 6.281322 4.980382 4.398365 7.572150 8.255607 4.136832 5.663978 5.568084 9.997657 9.999416 4.283478 8.505153 11.541782 10.859988 0.000000 11.487479 0.989170 9.138436 8.642515 7.164163 10.555035 6.228995 8.363366 9.273346 6.851930 10.456605 6.974462 9.493600 4.724432 5.766464 4.437445 11.304989 3.934603 3.241369 2.539123 1.986881 12.054227 9.301575 7.155188 6.542667 8.586297 8.917143 8.616752 9.732477 6.790775 6.496679 11.427734 10.463916 7.102503 7.896658 10.264446 8.688265 10.005047 5.867751 6.068558 11.791766 4.656315 3.560182 2.388448 12.769711 0.000000 C20H24O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7788202 0.1405289 0.1333582 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= 82344 LenC2= 14437 LenP2D= 46399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.50D-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= 259 260 260 260 260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -925.249889908004 -925.364470749399 -0.114580841394 -925.643203839104 -0.278733089705 -925.659638319846 -0.016434480742 -925.670654485299 -0.011016165452 -925.672684294794 -0.002029809495 -925.672883402850 -0.000199108056 -925.672907348658 -0.000023945808 -925.672910884894 -0.000003536235 -925.672911184671 -0.000000299777 -925.672912016414 -0.000000831744 -925.672911894735 0.000000121679 -925.672912095900 -0.000000201165 -925.672912106252 -0.000000010352 -925.672912106775 -0.000000000523 -925.672912106980 -0.000000000204 -925.672912107001 -0.000000000021 -925.672912107 17 9.208256039663e+02 -5.798459430431e+03 2.129751508220e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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. 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420956. 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. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.61D+02 1.05D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.09D+02 2.58D+00. 138 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 5.57D-01 6.63D-02. 138 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.11D-04 1.46D-03. 76 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.71D-08 1.05D-05. 4 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.37D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.52D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 634 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.312 -7.230 201.665 -3.857 -2.671 153.818 425.553 -19.546 401.198 -3.950 -7.003 272.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5681.300S 2017-04-28T13:39:08.000+02:00 -18.78720 -18.76056 -9.97559 -9.96085 -9.91373 -9.91310 -9.90880 -9.90777 -9.90341 -9.90117 -9.90066 -9.90026 -9.89650 -9.89485 -9.89325 -9.89287 -9.89279 -9.88959 -9.88939 -9.88849 -9.88784 -9.88447 -0.96365 -0.92902 -0.78767 -0.77194 -0.73444 -0.70998 -0.69503 -0.68929 -0.67035 -0.66029 -0.64381 -0.62078 -0.59921 -0.56629 -0.55298 -0.54849 -0.53341 -0.52741 -0.50557 -0.48316 -0.47374 -0.46074 -0.45171 -0.44217 -0.43045 -0.41931 -0.40864 -0.39962 -0.38940 -0.38491 -0.37947 -0.36733 -0.36344 -0.35948 -0.35631 -0.34543 -0.33761 -0.33081 -0.33043 -0.32622 -0.32168 -0.32091 -0.30962 -0.30104 -0.29458 -0.29277 -0.28549 -0.28084 -0.27435 -0.27010 -0.26021 -0.25436 -0.24860 -0.24579 -0.23747 -0.21907 -0.21381 -0.18605 -0.03444 -0.01850 -0.01301 0.00020 0.03587 0.04847 0.07324 0.07804 0.08676 0.09369 0.09558 0.09625 0.10007 0.10504 0.11213 0.12139 0.12258 0.12720 0.13205 0.13495 0.14039 0.14646 0.14815 0.15160 0.15466 0.16410 0.16736 0.16878 0.17110 0.17737 0.18189 0.18824 0.19602 0.19868 0.20282 0.20817 0.21057 0.21683 0.22033 0.22197 0.22886 0.23538 0.24029 0.25352 0.25534 0.25783 0.26101 0.27401 0.27890 0.28799 0.28957 0.29217 0.29670 0.30564 0.31472 0.32048 0.32123 0.32390 0.33956 0.34507 0.34554 0.35187 0.35836 0.36161 0.36765 0.37454 0.38282 0.38666 0.39317 0.39727 0.40129 0.40893 0.41301 0.41700 0.42316 0.42796 0.43293 0.44178 0.44395 0.45368 0.45797 0.45991 0.47523 0.47598 0.48455 0.50479 0.50834 0.51487 0.52093 0.52368 0.53125 0.53704 0.56069 0.56718 0.56858 0.58776 0.59764 0.60452 0.61687 0.63048 0.63249 0.64229 0.64939 0.66376 0.68821 0.69739 0.70560 0.71260 0.72026 0.74323 0.76195 0.76302 0.78660 0.80917 0.82895 0.84517 0.85646 0.88095 0.89024 0.90441 0.91480 0.92131 0.93363 0.94460 0.95808 0.95946 0.97025 0.98421 0.98623 0.99016 1.00031 1.01394 1.02786 1.04864 1.05126 1.06816 1.08108 1.09365 1.09733 1.10941 1.13361 1.14185 1.16444 1.18274 1.18688 1.20214 1.20891 1.21630 1.22688 1.23538 1.25218 1.27208 1.27999 1.30636 1.32330 1.34523 1.35998 1.38965 1.43507 1.47595 1.49752 1.52224 1.55357 1.58997 1.73144 1.79775 22.32812 22.41817 22.52796 22.55566 22.58124 22.59030 22.62427 22.62981 22.65982 22.67268 22.68190 22.71088 22.71182 22.71536 22.72548 22.74494 22.75171 22.76984 22.77458 22.80777 41.52496 41.56690 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.445639 -0.439069 0.316885 -0.175531 -0.085778 0.064536 -0.222207 -0.484399 -0.506484 -0.517677 -0.531766 -0.494553 -0.837310 0.319932 -0.580496 0.330643 0.233170 -0.395819 -0.546974 -0.429780 0.284424 -0.551272 0.232390 0.197599 0.211819 0.213634 0.220405 0.224676 0.223516 0.219749 0.219968 0.244231 0.241441 0.216670 0.205675 0.231406 0.230563 0.222069 0.225185 0.223774 0.345126 0.233356 0.256032 0.217577 0.286538 0.351764 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 O O C C C C C C C C C C C C C C C C C C C C -0.100513 -0.087306 0.316885 0.056859 0.111821 0.064536 -0.010389 -0.050359 -0.058292 -0.077960 -0.046094 -0.072208 -0.153272 0.319932 -0.131536 0.330643 0.233170 -0.162463 -0.290942 -0.212202 0.284424 -0.264734 0.00000 -6.33482859e-02 -7.21145412e-01 -1.99296111e-01 2.81311568e+02 -7.23041530e+00 2.01664959e+02 -3.85729224e+00 -2.67140399e+00 1.53817821e+02 -8.5665 -4.7027 -0.0006 0.0004 0.0006 14.4302 40.3447 60.4204 65.1413 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 40.0923 60.3948 65.0184 86.2344 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