Gaussian 09 GINC-KIMIK2077 CBGUSER 000217190 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.2121999999998 0 1 AuxInfo=1/0/N:21,22,14,23,10,11,15,9,7,17,13,20,12,8,18,5,6,16,19,4,1,3,2/E:(1,2)/CRV:7.3,10.3,13.3,15.3,19.3,22.1/rA:53OOO1CCCCCCCCC3CCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s7;s8s10;s6;s6;s4;s9s12;s1s13;s12;s16s17;s2s3s8;s18;s20;s20;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s16;s17;s20;s1;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1375.inp" -scrdir="/scratch/" chk=000217190.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217190 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 16 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 20 20 20 21 21 21 22 22 22 23 23 23 16 44 19 23 19 5 6 7 14 8 9 24 12 13 25 10 26 27 11 19 28 15 29 30 11 31 32 33 34 15 17 16 35 36 37 38 39 40 18 41 18 42 20 21 22 43 45 46 47 48 49 50 51 52 53 1.4371 0.9779 1.379 1.4521 1.2088 1.5621 1.5655 1.5511 1.5356 1.547 1.5401 1.1202 1.5165 1.5378 1.1234 1.5325 1.1065 1.1072 1.5385 1.5173 1.1229 1.4954 1.1118 1.1105 1.5318 1.1075 1.1072 1.1099 1.1065 1.3442 1.4703 1.537 1.107 1.1058 1.0945 1.0968 1.0957 1.0894 1.5156 1.1169 1.3426 1.0925 1.5148 1.5344 1.5342 1.1252 1.0952 1.0957 1.0953 1.0949 1.0955 1.0955 1.0944 1.0946 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 16 19 5 5 5 6 6 7 4 4 4 8 8 9 4 4 4 12 12 13 4 4 4 10 10 26 5 5 5 11 11 19 5 5 5 15 15 29 7 7 7 11 11 31 8 8 8 10 10 33 6 6 15 6 6 6 16 16 35 4 4 4 37 37 38 9 9 12 1 1 1 13 13 18 12 12 18 16 16 17 2 2 3 18 18 18 21 21 22 20 20 20 45 45 46 20 20 20 48 48 49 2 2 2 51 51 52 1 2 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 44 23 6 7 14 7 14 14 8 9 24 9 24 24 12 13 25 13 25 25 10 26 27 26 27 27 11 19 28 19 28 28 15 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 15 17 17 16 35 36 35 36 36 37 38 39 38 39 39 12 40 40 13 18 41 18 41 41 18 42 42 17 20 20 3 8 8 21 22 43 22 43 43 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 110.8859 116.6717 106.7712 108.6849 111.3621 108.6567 111.0409 110.2107 111.1081 111.0559 107.8272 111.0014 107.6162 108.0665 112.3053 112.4149 107.4445 110.2496 106.1929 107.9004 112.6093 109.7431 109.6533 109.548 109.3134 105.7419 111.1627 110.51 109.0217 109.92 109.1379 106.9822 112.5764 110.5313 109.6597 108.9214 109.5719 105.3213 111.4231 110.031 109.6843 110.1015 109.6503 105.7954 110.6503 109.6184 110.0961 110.1786 110.1749 106.0202 122.373 116.8519 120.7283 110.5133 110.2754 110.9507 109.533 109.6413 105.8168 111.7696 111.2401 111.5947 107.4541 107.1434 107.3962 123.8674 114.5185 121.6097 109.0309 111.4817 101.7409 111.9156 111.8963 110.3458 123.8718 115.6642 120.4639 120.6205 116.0164 123.332 121.3161 110.5611 128.1227 110.3256 110.9443 108.4968 111.2544 107.8543 107.8409 111.917 111.1492 111.0731 107.4127 107.4819 107.5961 111.3409 111.8999 111.0047 107.3754 107.6691 107.3336 109.6169 102.6451 109.5858 112.0703 110.5875 112.0332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 44 44 44 23 23 19 19 19 6 6 6 7 7 7 14 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 7 7 7 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 4 4 13 13 25 25 4 4 4 12 12 12 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 19 19 19 28 28 28 5 5 11 11 28 28 5 5 29 29 30 30 7 7 7 31 31 31 32 32 32 6 6 17 17 6 6 15 15 6 6 6 35 35 35 36 36 36 1 1 13 13 41 41 12 12 42 42 16 16 16 17 17 17 18 18 18 22 22 22 43 43 43 18 18 18 21 21 21 43 43 43 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 16 16 16 19 19 23 23 23 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 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 13 18 41 3 8 51 52 53 8 9 24 8 9 24 8 9 24 12 13 25 12 13 25 12 13 25 10 26 27 10 26 27 10 26 27 37 38 39 37 38 39 37 38 39 11 19 28 11 19 28 11 19 28 15 29 30 15 29 30 15 29 30 15 17 15 17 15 17 16 35 36 16 35 36 16 35 36 11 31 32 11 31 32 11 31 32 10 33 34 10 33 34 10 33 34 2 3 2 3 2 3 12 40 12 40 12 40 8 33 34 8 33 34 8 33 34 9 40 9 40 18 42 18 42 1 18 41 1 18 41 1 18 41 17 20 17 20 17 20 16 20 16 20 21 22 43 21 22 43 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 -65.86 58.1985 175.8062 0.1011 -179.9566 -60.4834 -179.7435 61.0534 173.0064 -62.9192 55.3019 55.9661 -179.9595 -61.7383 -65.6263 58.4481 176.6693 50.0814 175.1034 -66.3335 167.1403 -67.8377 50.7254 -71.4895 53.5325 172.0956 -55.6566 -177.9702 66.292 -171.4854 66.201 -49.5368 66.6369 -55.6767 -171.4145 168.6212 -71.2639 48.6587 -72.5343 47.5806 167.5032 47.9203 168.0352 -72.0423 -57.5932 -179.9297 62.7593 178.3015 55.9649 -61.346 60.2394 -62.0972 -179.4082 44.9539 -77.0998 167.2157 169.089 47.0352 -68.6493 -73.1224 164.8239 49.1394 -21.6439 160.8285 -147.8466 34.6257 95.5203 -82.0073 177.1319 -61.6173 55.2921 -56.7271 64.5237 -178.5669 58.8371 -179.9121 -63.0027 56.2661 -66.1464 177.8684 178.6895 56.2769 -59.7082 -65.8746 171.7128 55.7277 56.4142 -65.3002 178.4432 179.0917 57.3773 -58.8793 -63.8695 174.416 58.1595 66.768 -113.2947 -56.2939 123.6434 -174.6712 5.2662 -14.0192 166.732 108.9405 -70.3083 -136.3305 44.4208 -55.3751 66.0091 -177.3579 66.9969 -171.6189 -54.9859 -176.9972 -55.613 61.02 2.2999 -178.5027 179.7338 -1.0688 -6.8712 172.958 175.558 -4.6129 175.3194 51.5176 -72.9266 53.6293 -70.1725 165.3834 -62.0726 174.1256 49.6815 -146.3699 35.5924 -23.9552 158.0071 101.3484 -76.6893 1.112 179.0012 -178.7094 -0.8201 113.1046 -123.136 -4.8442 -64.8742 58.8852 177.177 63.417 -56.6829 -176.4473 -60.1628 179.7373 59.9729 -178.2399 61.6602 -58.1042 55.0205 -65.1525 174.9591 178.247 58.074 -61.8144 -63.6679 176.1591 56.2707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 17078 LenP2D= 53305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.33D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00258 0.00284 0.00306 0.00446 0.00466 0.00508 0.00563 0.00578 0.00618 0.00878 0.00983 0.01079 0.01164 0.01408 0.01571 0.01800 0.01893 0.01964 0.02008 0.02061 0.03000 0.03289 0.03509 0.03600 0.03686 0.03762 0.04093 0.04149 0.04314 0.04351 0.04500 0.04686 0.04782 0.04829 0.04862 0.04919 0.05014 0.05266 0.05334 0.05373 0.05379 0.05476 0.05488 0.05535 0.05599 0.05622 0.05757 0.05917 0.06089 0.06224 0.06444 0.06952 0.07428 0.07715 0.07966 0.08065 0.08126 0.08451 0.08965 0.09251 0.09481 0.10142 0.10448 0.10633 0.11474 0.12446 0.13421 0.13913 0.14565 0.14654 0.15410 0.15816 0.15942 0.15967 0.16001 0.16008 0.16010 0.16022 0.16031 0.16067 0.16074 0.16233 0.16337 0.16576 0.16731 0.17156 0.17371 0.18838 0.19034 0.19420 0.19871 0.22020 0.22471 0.23461 0.24701 0.24732 0.25681 0.26208 0.26276 0.26551 0.27101 0.27527 0.27767 0.28204 0.28573 0.28839 0.28892 0.28961 0.29443 0.29487 0.29923 0.30664 0.30880 0.31284 0.31470 0.31526 0.31787 0.31853 0.32156 0.32417 0.32553 0.32621 0.32774 0.32880 0.32911 0.32959 0.32987 0.33042 0.33122 0.33288 0.34075 0.34146 0.34186 0.34200 0.34214 0.34262 0.34280 0.34307 0.34320 0.34363 0.34434 0.34557 0.34743 0.34972 0.37353 0.38958 0.39155 0.48467 0.52163 0.53277 0.54598 0.82140 RFO step: Lambda=-5.24705632D-07. 1 2 3 0.00103494 0.00000128 0.00000000 0.00000139 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 D159 D160 D161 D162 D163 D164 D165 D166 D167 2.80707 1.87505 2.65086 2.80070 2.36777 2.96963 2.97000 2.94778 2.93542 2.95056 2.92585 2.09882 2.89465 2.92995 2.10726 2.91858 2.09184 2.09963 2.93783 2.87729 2.09179 2.85377 2.10260 2.09665 2.91609 2.09399 2.09222 2.09160 2.09193 2.58653 2.77628 2.91291 2.09546 2.08714 2.08835 2.08690 2.08632 2.07889 2.89475 2.09243 2.59184 2.07469 2.88943 2.94374 2.91724 2.09820 2.09022 2.08523 2.08950 2.08941 2.09096 2.08859 2.08432 2.07696 2.08479 1.88101 2.01856 1.86055 1.89835 1.94540 1.90345 1.92923 1.92523 1.96347 1.94433 1.86386 1.94433 1.86223 1.87984 1.97058 1.99599 1.85770 1.90378 1.86665 1.86081 1.98172 1.91677 1.89546 1.91003 1.89266 1.86328 1.94239 1.93990 1.90549 1.93682 1.90268 1.83287 1.96267 1.92053 1.91317 1.91989 1.91074 1.83232 1.93700 1.92406 1.91341 1.91737 1.91256 1.85778 1.93038 1.89871 1.91673 1.91700 1.92811 1.87178 2.12568 2.04556 2.11148 1.94672 1.91199 1.94313 1.88683 1.89306 1.88004 1.93439 1.94291 1.95601 1.88101 1.86647 1.87943 2.15963 2.04589 2.07766 1.92068 1.95489 1.78184 1.95635 1.91746 1.92502 2.17761 2.02296 2.08192 2.08029 2.03925 2.16298 2.13238 1.94450 2.20630 1.92221 1.99463 1.87370 1.92981 1.84906 1.88746 1.93207 1.93821 1.92377 1.89836 1.88820 1.88173 1.95087 1.94497 1.91757 1.88726 1.88351 1.87706 1.92557 1.82940 1.92511 1.94107 1.90182 1.94035 -1.05994 1.12868 -3.09533 0.00435 -3.13941 -1.05142 3.14064 1.05060 2.97849 -1.10710 0.94111 0.92834 3.12594 -1.10903 -1.19806 0.99954 3.04775 0.86636 3.05695 -1.17644 2.91313 -1.17946 0.87033 -1.25061 0.93998 2.98977 -0.94529 -3.08999 1.16154 -2.96797 1.17051 -0.86114 1.19334 -0.95136 -2.98301 2.96612 -1.22369 0.88242 -1.25116 0.84222 2.94833 0.85535 2.94872 -1.22834 -0.96889 -3.13722 1.13217 3.11670 0.94837 -1.06543 1.06946 -1.09888 -3.11267 0.78755 -1.35925 2.91730 2.99568 0.84888 -1.15775 -1.25096 2.88542 0.87880 -0.34805 2.82631 -2.58756 0.58680 1.68946 -1.41937 3.05642 -1.13846 0.93914 -1.00154 1.08677 -3.11881 1.00840 3.09671 -1.10887 0.99094 -1.13746 3.10611 3.13935 1.01095 -1.02866 -1.11747 3.03731 0.99770 0.97578 -1.13114 3.10833 -3.13733 1.03893 -1.00478 -1.12693 3.04933 1.00562 1.09684 -2.04704 -1.07465 2.06466 -3.12806 0.01125 -0.22171 2.92056 1.92545 -1.21547 -2.35284 0.78943 -0.97902 1.11698 -3.10489 1.15328 -3.03391 -0.97259 -3.09470 -0.99870 1.06262 0.00010 3.14100 3.10770 -0.03458 -0.06608 3.03488 3.10799 -0.07423 3.08941 0.90163 -1.24513 0.98629 -1.20150 2.93493 -1.04765 3.04775 0.90100 -2.53469 0.64465 -0.36582 2.81352 1.77666 -1.32718 -0.05734 3.04366 3.12616 -0.05603 1.08088 -3.01773 -0.92458 -2.02100 0.16358 2.25673 1.07169 -1.03892 -3.12313 -1.14943 3.02314 0.93892 3.09270 0.98209 -1.10213 0.98163 -1.13239 3.07213 -3.12099 1.04817 -1.03049 -1.10380 3.06536 0.98670 0.00017 0.00007 0.00014 0.00008 0.00003 0.00011 -0.00003 -0.00001 0.00005 0.00001 -0.00001 -0.00004 0.00004 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00013 -0.00003 0.00005 -0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00002 0.00002 0.00003 -0.00002 0.00006 0.00002 0.00002 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0.00076 0.00072 0.00071 0.00077 0.00052 0.00007 0.00017 0.00024 0.00000 0.00040 0.00007 -0.00001 0.00016 0.00003 -0.00010 -0.00006 0.00010 -0.00005 -0.00003 0.00009 -0.00003 0.00001 0.00001 0.00025 -0.00006 0.00004 -0.00002 0.00000 0.00013 0.00000 0.00000 -0.00004 -0.00002 0.00011 -0.00008 0.00010 0.00002 -0.00006 0.00007 0.00000 0.00000 0.00006 -0.00013 -0.00002 0.00018 0.00008 0.00000 0.00019 -0.00026 -0.00006 0.00008 -0.00003 0.00002 -0.00001 0.00015 0.00006 0.00004 0.00002 0.00005 -0.00015 0.00004 -0.00016 -0.00002 0.00052 0.00004 -0.00017 -0.00020 0.00029 0.00023 -0.00021 0.00016 -0.00034 -0.00020 -0.00001 -0.00003 -0.00025 0.00002 0.00016 0.00012 0.00001 -0.00006 -0.00005 -0.00011 0.00002 0.00020 -0.00004 -0.00001 0.00001 0.00005 0.00012 -0.00013 0.00003 -0.00003 0.00002 -0.00014 0.00009 0.00001 0.00004 -0.00002 -0.00008 -0.00006 -0.00003 0.00014 0.00002 -0.00005 -0.00002 -0.00008 -0.00007 0.00020 0.00003 -0.00003 0.00000 0.00014 0.00000 0.00012 -0.00010 -0.00037 0.00020 -0.00011 0.00001 0.00002 -0.00001 -0.00003 0.00012 0.00000 0.00022 -0.00021 -0.00003 -0.00019 0.00014 -0.00001 -0.00013 0.00022 0.00000 0.00019 -0.00018 0.00007 -0.00016 0.00012 0.00000 0.00011 -0.00011 -0.00016 0.00013 0.00000 -0.00059 -0.00001 0.00067 -0.00051 0.00068 -0.00015 0.00007 0.00022 -0.00031 0.00020 -0.00015 -0.00007 0.00007 0.00020 -0.00026 0.00004 0.00017 0.00000 -0.00001 -0.00012 -0.00007 -0.00028 -0.00045 -0.00020 0.00001 0.00006 0.00105 0.00094 0.00093 -0.00045 0.00017 -0.00007 -0.00040 0.00023 -0.00001 -0.00047 0.00016 -0.00008 0.00016 0.00016 0.00012 0.00006 0.00006 0.00003 -0.00027 -0.00027 -0.00031 0.00028 0.00046 0.00028 0.00047 0.00065 0.00047 0.00079 0.00097 0.00079 0.00065 0.00057 0.00074 0.00067 0.00059 0.00076 0.00047 0.00039 0.00056 0.00037 0.00034 0.00050 -0.00030 -0.00033 -0.00017 0.00006 0.00003 0.00019 -0.00038 -0.00021 -0.00022 0.00031 0.00048 0.00047 -0.00013 0.00004 0.00003 -0.00047 -0.00027 -0.00045 -0.00025 -0.00068 -0.00048 0.00010 0.00007 0.00039 0.00009 0.00006 0.00038 0.00035 0.00032 0.00064 0.00013 0.00019 0.00007 -0.00003 0.00003 -0.00008 0.00017 0.00023 0.00011 -0.00013 -0.00001 -0.00021 -0.00013 -0.00002 -0.00022 -0.00019 -0.00008 -0.00028 0.00067 0.00072 0.00070 0.00075 0.00060 0.00066 0.00029 0.00043 0.00018 0.00032 0.00017 0.00032 -0.00020 -0.00030 -0.00014 -0.00024 -0.00034 -0.00018 -0.00011 -0.00021 -0.00006 0.00015 0.00000 -0.00006 -0.00021 0.00065 0.00107 0.00085 0.00127 -0.00062 -0.00035 -0.00053 -0.00065 -0.00038 -0.00056 -0.00063 -0.00036 -0.00054 0.00094 0.00008 0.00075 -0.00011 0.00074 -0.00013 -0.00090 0.00002 -0.00134 -0.00042 -0.00034 -0.00115 -0.00024 -0.00124 -0.00206 -0.00114 0.00374 0.00354 0.00359 0.00413 0.00393 0.00398 0.00365 0.00345 0.00350 -0.00012 -0.00025 0.00021 -0.00071 -0.00084 -0.00038 -0.00067 -0.00079 -0.00034 2.80759 1.87512 2.65103 2.80094 2.36777 2.97003 2.97007 2.94777 2.93558 2.95059 2.92575 2.09876 2.89475 2.92989 2.10723 2.91867 2.09181 2.09964 2.93784 2.87754 2.09173 2.85381 2.10258 2.09665 2.91622 2.09398 2.09222 2.09156 2.09191 2.58665 2.77620 2.91301 2.09549 2.08709 2.08842 2.08689 2.08632 2.07894 2.89461 2.09241 2.59201 2.07476 2.88943 2.94393 2.91698 2.09814 2.09031 2.08520 2.08951 2.08940 2.09111 2.08864 2.08435 2.07698 2.08485 1.88086 2.01860 1.86039 1.89833 1.94592 1.90349 1.92905 1.92503 1.96376 1.94457 1.86364 1.94449 1.86190 1.87964 1.97058 1.99596 1.85745 1.90381 1.86681 1.86093 1.98173 1.91671 1.89541 1.90992 1.89268 1.86348 1.94234 1.93989 1.90550 1.93687 1.90280 1.83274 1.96271 1.92050 1.91319 1.91976 1.91084 1.83234 1.93704 1.92404 1.91334 1.91731 1.91253 1.85792 1.93040 1.89866 1.91671 1.91693 1.92804 1.87199 2.12570 2.04553 2.11147 1.94686 1.91200 1.94324 1.88673 1.89269 1.88024 1.93427 1.94292 1.95604 1.88100 1.86644 1.87955 2.15963 2.04611 2.07745 1.92065 1.95470 1.78199 1.95635 1.91733 1.92524 2.17761 2.02315 2.08174 2.08037 2.03909 2.16309 2.13238 1.94461 2.20619 1.92205 1.99476 1.87369 1.92922 1.84905 1.88812 1.93157 1.93889 1.92362 1.89843 1.88842 1.88142 1.95107 1.94483 1.91751 1.88733 1.88371 1.87680 1.92561 1.82957 1.92511 1.94106 1.90170 1.94028 -1.06022 1.12823 -3.09552 0.00436 -3.13935 -1.05037 3.14158 1.05153 2.97803 -1.10693 0.94104 0.92794 3.12617 -1.10905 -1.19853 0.99969 3.04767 0.86652 3.05711 -1.17632 2.91319 -1.17940 0.87036 -1.25089 0.93970 2.98947 -0.94501 -3.08953 1.16183 -2.96751 1.17116 -0.86067 1.19413 -0.95039 -2.98222 2.96677 -1.22312 0.88317 -1.25049 0.84280 2.94909 0.85582 2.94911 -1.22778 -0.96852 -3.13688 1.13267 3.11640 0.94804 -1.06560 1.06951 -1.09885 -3.11248 0.78717 -1.35946 2.91708 2.99599 0.84936 -1.15728 -1.25109 2.88546 0.87882 -0.34852 2.82604 -2.58801 0.58655 1.68878 -1.41985 3.05652 -1.13839 0.93953 -1.00144 1.08683 -3.11843 1.00875 3.09703 -1.10824 0.99107 -1.13727 3.10619 3.13932 1.01098 -1.02875 -1.11731 3.03754 0.99781 0.97565 -1.13115 3.10812 -3.13747 1.03891 -1.00500 -1.12712 3.04926 1.00534 1.09751 -2.04632 -1.07395 2.06541 -3.12746 0.01191 -0.22142 2.92099 1.92563 -1.21514 -2.35267 0.78975 -0.97922 1.11668 -3.10503 1.15304 -3.03425 -0.97277 -3.09481 -0.99891 1.06256 0.00025 3.14101 3.10764 -0.03479 -0.06543 3.03595 3.10884 -0.07296 3.08880 0.90128 -1.24566 0.98564 -1.20187 2.93437 -1.04827 3.04739 0.90045 -2.53375 0.64473 -0.36507 2.81341 1.77740 -1.32731 -0.05824 3.04368 3.12482 -0.05645 1.08054 -3.01888 -0.92482 -2.02224 0.16152 2.25559 1.07544 -1.03537 -3.11954 -1.14530 3.02708 0.94291 3.09635 0.98554 -1.09862 0.98151 -1.13264 3.07234 -3.12170 1.04733 -1.03088 -1.10446 3.06457 0.98636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000027 0.007750 0.001035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.899838e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 20 20 20 21 21 21 22 22 22 23 23 23 16 44 19 23 19 5 6 7 14 8 9 24 12 13 25 10 26 27 11 19 28 15 29 30 11 31 32 33 34 15 17 16 35 36 37 38 39 40 18 41 18 42 20 21 22 43 45 46 47 48 49 50 51 52 53 1.4854 0.9922 1.4028 1.4821 1.253 1.5715 1.5717 1.5599 1.5534 1.5614 1.5483 1.1106 1.5318 1.5505 1.1151 1.5444 1.107 1.1111 1.5546 1.5226 1.1069 1.5102 1.1126 1.1095 1.5431 1.1081 1.1072 1.1068 1.107 1.3687 1.4691 1.5414 1.1089 1.1045 1.1051 1.1043 1.104 1.1001 1.5318 1.1073 1.3715 1.0979 1.529 1.5578 1.5437 1.1103 1.1061 1.1035 1.1057 1.1057 1.1065 1.1052 1.103 1.0991 1.1032 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 16 19 5 5 5 6 6 7 4 4 4 8 8 9 4 4 4 12 12 13 4 4 4 10 10 26 5 5 5 11 11 19 5 5 5 15 15 29 7 7 7 11 11 31 8 8 8 10 10 33 6 6 15 6 6 6 16 16 35 4 4 4 37 37 38 9 9 12 1 1 1 13 13 18 12 12 18 16 16 17 2 2 3 18 18 18 21 21 22 20 20 20 45 45 46 20 20 20 48 48 49 2 2 2 51 51 52 1 2 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 44 23 6 7 14 7 14 14 8 9 24 9 24 24 12 13 25 13 25 25 10 26 27 26 27 27 11 19 28 19 28 28 15 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 15 17 17 16 35 36 35 36 36 37 38 39 38 39 39 12 40 40 13 18 41 18 41 41 18 42 42 17 20 20 3 8 8 21 22 43 22 43 43 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 107.7739 115.6552 106.6018 108.7676 111.4633 109.0596 110.5367 110.3074 112.4986 111.402 106.7912 111.402 106.6982 107.7068 112.9061 114.3617 106.4383 109.0788 106.9511 106.6164 113.5442 109.8231 108.6019 109.4366 108.4414 106.7578 111.2906 111.148 109.1763 110.9719 109.0156 105.016 112.4529 110.0383 109.6163 110.0018 109.4776 104.9844 110.9817 110.2405 109.6305 109.8575 109.5816 106.443 110.6024 108.7881 109.8204 109.8361 110.4724 107.2454 121.7923 117.2019 120.9787 111.5389 109.549 111.3329 108.1074 108.4642 107.7185 110.8321 111.3205 112.0714 107.7738 106.9406 107.6836 123.7377 117.221 119.0413 110.0467 112.0068 102.0921 112.0907 109.8625 110.2954 124.7678 115.9068 119.2853 119.1919 116.8404 123.9294 122.1765 111.4117 126.4118 110.1347 114.2841 107.355 110.5698 105.9434 108.1434 110.6996 111.0513 110.2239 108.7682 108.1858 107.8153 111.7764 111.4387 109.8689 108.132 107.917 107.5475 110.3269 104.8168 110.3008 111.2149 108.9662 111.1741 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 44 44 44 23 23 19 19 19 6 6 6 7 7 7 14 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 7 7 7 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 4 4 13 13 25 25 4 4 4 12 12 12 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 19 19 19 28 28 28 5 5 11 11 28 28 5 5 29 29 30 30 7 7 7 31 31 31 32 32 32 6 6 17 17 6 6 15 15 6 6 6 35 35 35 36 36 36 1 1 13 13 41 41 12 12 42 42 16 16 16 17 17 17 18 18 18 22 22 22 43 43 43 18 18 18 21 21 21 43 43 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 16 16 16 19 19 23 23 23 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 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 13 18 41 3 8 51 52 53 8 9 24 8 9 24 8 9 24 12 13 25 12 13 25 12 13 25 10 26 27 10 26 27 10 26 27 37 38 39 37 38 39 37 38 39 11 19 28 11 19 28 11 19 28 15 29 30 15 29 30 15 29 30 15 17 15 17 15 17 16 35 36 16 35 36 16 35 36 11 31 32 11 31 32 11 31 32 10 33 34 10 33 34 10 33 34 2 3 2 3 2 3 12 40 12 40 12 40 8 33 34 8 33 34 8 33 34 9 40 9 40 18 42 18 42 1 18 41 1 18 41 1 18 41 17 20 17 20 17 20 16 20 16 20 21 22 43 21 22 43 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 -60.7301 64.6688 -177.3492 0.2494 -179.8751 -60.2417 179.9457 60.195 170.6546 -63.4322 53.9218 53.19 179.1032 -63.5428 -68.6438 57.2693 174.6233 49.6387 175.1503 -67.405 166.9101 -67.5783 49.8663 -71.6549 53.8567 171.3014 -54.1613 -177.0436 66.5516 -170.0523 67.0654 -49.3395 68.3733 -54.509 -170.9138 169.9459 -70.1125 50.5592 -71.6863 48.2554 168.9271 49.0078 168.9494 -70.3789 -55.5131 -179.7496 64.8687 178.5738 54.3373 -61.0444 61.2753 -62.9612 -178.3429 45.1232 -77.8795 167.1491 171.6399 48.6371 -66.3342 -71.6746 165.3226 50.3513 -19.9416 161.9357 -148.2562 33.6211 96.7989 -81.3238 175.1197 -65.2291 53.8088 -57.3838 62.2674 -178.6947 57.777 177.4282 -63.5338 56.7767 -65.1717 177.9673 179.8714 57.923 -58.9381 -64.0266 174.0251 57.164 55.908 -64.8096 178.0943 -179.756 59.5264 -57.5697 -64.5685 174.7139 57.6178 62.8441 -117.2868 -61.5728 118.2963 -179.2245 0.6445 -12.7031 167.3356 110.3201 -69.6412 -134.8076 45.2311 -56.0937 63.998 -177.8971 66.0778 -173.8304 -55.7256 -177.3131 -57.2213 60.8835 0.0057 179.9663 178.0582 -1.9812 -3.7862 173.8856 178.0749 -4.2532 177.0103 51.6593 -71.3408 56.5103 -68.8407 168.1592 -60.0257 174.6233 51.6232 -145.2271 36.9357 -20.9599 161.2029 101.7954 -76.0418 -3.2854 174.3887 179.1157 -3.2102 61.9297 -172.9032 -52.9745 -115.7947 9.3724 129.3011 61.4035 -59.5255 -178.9424 -65.8576 173.2134 53.7964 177.1987 56.2698 -63.1472 56.2435 -64.8814 176.0199 -178.8194 60.0558 -59.043 -63.2429 175.6323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:21,22,14,23,10,11,15,9,7,17,13,20,12,8,18,5,6,16,19,4,1,3,2/E:(1,2)/CRV:7.3,10.3,13.3,15.3,19.3,22.1/rA:53OOO1CCCCCCCCC3CCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s7;s8s10;s6;s6;s4;s9s12;s1s13;s12;s16s17;s2s3s8;s18;s20;s20;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s16;s17;s20;s1;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5306560 0.1302770 0.1159018 -9.94623 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.2217 -0.3037 0.7333 0.8241 -146.0152 -137.3541 -140.6755 -5.1360 -16.1309 -6.8996 -4.6669 3.9942 0.6727 -5.1360 -16.1309 -6.8996 -23.2698 -23.3866 8.8588 -38.5049 -27.5976 34.4334 -1.2344 3.9939 -4.7435 11.4695 -9630.7524 -2096.8567 -822.3723 -45.2791 -432.6816 52.4421 -37.8266 4.2593 -27.9231 -1948.9030 -1789.1211 -487.9136 -224.2127 -100.8287 23.8089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:21,22,14,23,10,11,15,9,7,17,13,20,12,8,18,5,6,16,19,4,1,3,2/E:(1,2)/CRV:7.3,10.3,13.3,15.3,19.3,22.1/rA:53OOO1CCCCCCCCC3CCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s7;s8s10;s6;s6;s4;s9s12;s1s13;s12;s16s17;s2s3s8;s18;s20;s20;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s16;s17;s20;s1;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5029865 0.1285066 0.1139273 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= 277 278 279 279 279 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 17009 LenP2D= 52981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.69D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 278 278 279 279 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1003.90544960046 -1004.00015243393 -0.094702833469 -1004.33481732867 -0.334664894738 -1004.07690285984 0.257914468828 -1004.42559634432 -0.348693484476 -1004.44131397838 -0.015717634061 -1004.44226891769 -0.000954939309 -1004.44233930057 -0.000070382876 -1004.44234354228 -0.000004241709 -1004.44263650942 -0.000292967147 -1004.44264250951 -0.000006000091 -1004.44263995497 0.000002554541 -1004.44264304986 -0.000003094890 -1004.44264314156 -0.000000091701 -1004.44264314442 -0.000000002853 -1004.44264314486 -0.000000000448 -1004.44264314490 -0.000000000038 -1004.44264314499 -0.000000000091 -1004.44264314 18 1.000261309861e+03 -6.488262593091e+03 2.409330848543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 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. -8.72217923e-02 -1.19504292e-01 2.88485074e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 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 1 1 1 1 1 1 0.021420812 0.020204591 0.008453906 0.011681056 0.009117274 0.016060496 -0.034275736 -0.027743134 -0.053647129 0.002073145 -0.002823188 0.011018105 0.000861609 -0.001080011 0.001761805 -0.007601443 0.003828607 0.001921187 0.002944859 0.003101468 0.000286610 -0.004431715 0.001095123 -0.006966880 -0.006038113 -0.001570654 0.000013262 -0.002237979 0.008578608 0.001409725 -0.005585297 0.003924990 0.005449466 0.020773141 0.003303488 0.007968958 -0.002335503 0.000766181 0.007316668 0.000187347 -0.002273028 -0.003831277 -0.015296274 -0.012141176 -0.007730137 -0.011811227 -0.000426141 0.003416105 -0.021404857 -0.009406325 -0.009153422 0.014543931 0.013171680 0.010658566 0.030136179 0.028486374 0.029823426 0.008223929 0.006058292 0.004783111 0.002951133 -0.002436004 0.003906503 0.004315550 -0.000408168 -0.002111620 0.000059434 -0.001290468 0.005951872 0.000055475 0.002630405 -0.005619401 0.000277801 0.003258336 -0.004722535 -0.000499610 0.000896613 -0.000800930 -0.000896354 -0.002389404 0.001648094 -0.001597237 -0.005330003 0.008990327 -0.002291740 0.000201105 -0.000039005 -0.000027723 0.000501068 -0.000953365 -0.000122613 -0.000320361 -0.000669374 -0.000227738 0.000157844 0.000342018 0.001814160 -0.000201469 -0.002433392 -0.000718686 0.000341856 -0.000988672 0.002847661 -0.003295689 -0.000784054 0.001952805 -0.001509670 0.001832219 0.002786831 0.005997842 0.000393655 0.002400095 -0.003495022 -0.003211028 -0.003440618 0.001792057 -0.002767264 0.006901882 -0.005037696 -0.001914503 -0.004499324 -0.001331215 -0.005124599 0.002132525 -0.003930413 -0.002365774 -0.007435832 -0.008194715 -0.003764506 -0.000229469 -0.000202381 -0.011413274 -0.004035626 -0.005120348 -0.003027695 -0.002198702 0.001710757 0.005779767 0.007468355 -0.001532257 0.000484736 -0.000980658 0.005333969 -0.004942678 -0.004032486 -0.005389155 -0.001772808 0.007147164 -0.001531873 0.000661488 -0.006371877 -0.002323506 -0.000843128 -0.003734020 -0.005056612 0.003060564 -0.001598423 -0.006668447 -0.001794191 0.053647129 0.009069049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1004.45704740424 -1004.45714866665 -0.000101262410 -1004.45783935404 -0.000690687392 -1004.45784393593 -0.000004581892 -1004.45784311497 0.000000820960 -1004.45784507298 -0.000001958013 -1004.45784543205 -0.000000359070 -1004.45784544422 -0.000000012164 -1004.45784544458 -0.000000000358 -1004.45784544478 -0.000000000201 -1004.45784544484 -0.000000000065 -1004.45784544 11 9.992666041457e+02 -6.443208860552e+03 2.387428226545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805345 -18.757563 -18.755772 -10.022790 -9.950384 -9.949112 -9.915091 -9.913324 -9.906284 -9.905083 -9.902823 -9.902440 -9.902173 -9.897070 -9.895400 -9.894005 -9.893814 -9.893799 -9.893501 -9.890423 -9.879748 -9.879704 -9.876628 -1.004491 -0.926167 -0.922107 -0.787958 -0.758014 -0.729225 -0.714793 -0.698543 -0.683068 -0.656655 -0.647752 -0.637717 -0.615343 -0.609414 -0.577941 -0.566385 -0.553373 -0.534501 -0.522903 -0.503346 -0.484528 -0.475323 -0.458966 -0.449581 -0.432666 -0.425451 -0.417019 -0.413022 -0.408827 -0.407273 -0.397010 -0.391190 -0.386035 -0.377638 -0.375076 -0.372472 -0.365357 -0.360986 -0.354113 -0.346698 -0.343978 -0.340161 -0.331296 -0.329093 -0.325563 -0.320881 -0.310525 -0.307363 -0.303738 -0.301943 -0.295876 -0.293623 -0.289620 -0.285809 -0.281938 -0.273322 -0.269179 -0.257347 -0.254622 -0.253104 -0.246135 -0.220347 -0.214125 -0.180712 -0.048925 -0.044194 0.025005 0.036909 0.052757 0.076869 0.080897 0.085040 0.092266 0.096181 0.098864 0.107992 0.108690 0.113827 0.117270 0.125174 0.125314 0.130948 0.137597 0.139218 0.142681 0.145170 0.149502 0.152249 0.157197 0.163274 0.165048 0.167221 0.168018 0.169687 0.170548 0.173052 0.174240 0.180789 0.183336 0.184655 0.187807 0.196138 0.199315 0.202158 0.206929 0.209334 0.215563 0.217476 0.221955 0.232556 0.234152 0.237031 0.239640 0.240030 0.248513 0.256672 0.263763 0.267441 0.275819 0.280137 0.283658 0.295184 0.297512 0.301170 0.302275 0.309139 0.317461 0.318571 0.326170 0.327647 0.340656 0.343443 0.347862 0.348682 0.353234 0.358837 0.365904 0.375429 0.379460 0.391376 0.394114 0.401587 0.403865 0.410713 0.416380 0.422199 0.432296 0.437217 0.444822 0.457616 0.462456 0.473108 0.482794 0.487297 0.495094 0.501036 0.504272 0.516371 0.518675 0.523817 0.534485 0.540943 0.543527 0.551574 0.560995 0.573328 0.574918 0.586501 0.605987 0.613725 0.616767 0.631412 0.634477 0.650617 0.663132 0.686320 0.715782 0.718351 0.730215 0.749022 0.759346 0.780400 0.793461 0.816531 0.819917 0.832847 0.844949 0.855074 0.866275 0.871775 0.880491 0.888276 0.896978 0.923608 0.944313 0.946727 0.961552 0.970095 0.989278 1.002440 1.008921 1.028025 1.029303 1.031948 1.045582 1.049705 1.054022 1.073929 1.081146 1.082991 1.094992 1.104206 1.111875 1.114945 1.119425 1.127288 1.131418 1.144939 1.145377 1.160278 1.165957 1.180072 1.194590 1.204099 1.214454 1.223663 1.238085 1.245454 1.265547 1.294458 1.303522 1.312608 1.368461 1.393799 1.410093 1.464311 1.482040 1.497880 1.519330 1.572355 1.600974 1.709008 1.752877 1.758921 22.377892 22.480853 22.507726 22.543536 22.566737 22.584564 22.596919 22.621405 22.637064 22.643584 22.657453 22.674868 22.694220 22.695203 22.708392 22.716096 22.733535 22.760200 22.780961 22.807290 41.518003 41.523254 41.564538 29.115961 29.116784 29.118294 15.955640 15.958471 15.958827 15.955690 15.959236 15.956590 15.957563 15.953991 15.959055 15.954717 15.957433 15.956098 15.955347 15.957537 15.952917 15.954764 15.956801 15.956788 15.955492 15.956989 2.486204 2.826177 2.506894 1.324501 1.432119 1.410983 1.412887 1.430461 1.512966 1.626075 1.534673 1.557513 1.358106 1.341920 1.493924 1.482148 1.461115 1.379846 1.403534 1.685858 1.329491 1.390965 1.202124 1.140898 1.193732 1.277769 1.421560 1.043516 1.271650 1.256271 1.618134 1.146762 1.223702 1.357007 1.243523 1.162069 1.336822 1.155005 1.125435 1.286196 1.290816 1.141082 1.187997 1.203587 1.270514 1.231432 1.609375 1.327591 1.361437 1.491322 1.469749 1.233236 1.223171 1.512165 1.424432 1.376064 1.419895 1.847711 2.108269 1.287965 1.490842 2.330653 2.211024 1.251453 1.545732 2.231758 1.442812 1.838498 1.375890 1.162936 1.226889 1.338806 1.145738 1.180864 1.173462 1.098583 1.190192 1.081338 1.134177 1.340462 1.133675 1.213271 1.223750 1.266196 1.411287 1.269469 1.418011 1.262745 1.026819 1.314842 1.091397 1.268277 1.187578 1.239281 1.484910 1.163371 1.326963 1.442720 1.273110 1.553652 1.186481 1.418566 1.393113 1.757904 1.514807 1.546455 1.375099 1.388268 1.347462 1.613690 1.503068 1.467029 1.399779 1.302286 1.624735 1.437914 1.468295 1.646745 1.748618 1.410072 1.524851 1.655230 1.441826 1.745322 1.669032 1.692121 1.414441 1.748775 1.721776 1.856459 1.803532 1.606120 1.947703 1.583808 1.746547 1.489365 2.077837 1.752024 1.796011 2.045344 1.870644 1.933832 2.009992 1.996957 2.448956 1.828047 2.091931 2.356746 2.132469 2.020652 2.106374 1.976806 2.294866 2.137371 2.135450 2.093016 2.941851 2.257408 2.326447 2.293106 2.047083 2.042468 1.953302 2.288060 2.315697 2.079235 2.050684 1.780698 2.165434 1.938611 1.966178 2.059302 2.120851 2.317570 2.717571 2.476720 2.051619 2.128718 2.315008 2.298273 2.381692 2.218223 2.469211 2.315621 2.319086 2.713322 2.621299 2.659197 2.757646 2.783698 2.737507 2.944016 2.789173 2.806048 3.031712 2.991795 2.929642 3.041966 3.039287 2.922837 2.914945 3.022929 2.993074 2.824166 2.625833 2.542553 2.919731 2.862460 2.908300 2.904984 2.661172 2.731912 2.754618 2.744542 2.810310 2.918824 2.816857 2.644817 2.792337 2.721941 2.762691 2.652482 2.817144 2.845243 2.756190 2.732076 2.728392 2.852034 2.814633 2.778951 2.823696 2.841562 2.865475 2.930293 3.172125 2.978787 2.962852 3.195427 3.115901 3.175633 3.613789 5.104798 4.561831 5.331748 57.412767 57.408732 57.391545 57.415088 57.411162 57.409916 57.408768 57.398430 57.404312 57.401852 57.399731 57.400701 57.387992 57.373685 57.384385 57.395030 57.402347 57.389724 57.402071 57.396357 105.848244 105.848198 105.839795 9.992666041457D+02 PT22803.400S Wed Dec 6 23:40:39 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13229 0.85950 0.94405 0.89119 1.18739 1.21206 1.06473 0.41933 0.44829 0.25978 1.13233 0.85933 0.94682 0.87981 1.19306 1.13274 1.11911 0.39910 0.32755 0.27759 1.13244 0.85921 0.97226 0.83551 1.08233 1.14444 1.18821 0.31979 0.34279 0.32196 1.17434 0.81386 0.71487 0.56015 0.85745 0.86049 0.86071 -0.04608 -0.07830 -0.20069 1.17432 0.81397 0.71656 0.62839 0.84600 0.86911 0.90173 0.03062 0.02705 0.17903 1.17429 0.81386 0.71426 0.67557 0.87184 0.86339 0.89755 0.04874 0.02136 0.17502 1.17427 0.81411 0.72061 0.65461 0.88034 0.89413 0.89348 0.11999 0.18047 0.21233 1.17426 0.81391 0.72076 0.62859 0.86828 0.86172 0.91663 0.02932 0.01807 0.16915 1.17421 0.81410 0.71902 0.68518 0.89052 0.89852 0.90470 0.10703 0.15220 0.17225 1.17426 0.81418 0.71960 0.63833 0.86340 0.88737 0.91928 0.06675 0.14474 0.20223 1.17427 0.81418 0.72187 0.64078 0.90103 0.86459 0.90300 0.16785 0.09003 0.18478 1.17435 0.81381 0.75444 0.35723 0.91627 0.88625 0.80315 -0.12614 -0.18921 0.08615 1.17425 0.81404 0.72129 0.65429 0.86583 0.89881 0.91161 0.10895 0.21389 0.19739 1.17417 0.81419 0.71834 0.75385 0.92804 0.92518 0.88495 0.26365 0.25546 0.17146 1.17434 0.81396 0.73954 0.61160 0.90615 0.90543 0.80954 0.14607 0.17655 0.23848 1.17440 0.81391 0.73782 0.59769 0.79982 0.82778 0.93684 0.06459 0.05203 0.23509 1.17432 0.81379 0.74126 0.63694 0.91678 0.92088 0.80481 0.16289 0.20130 0.25298 1.17439 0.81385 0.74922 0.42030 0.91924 0.88288 0.78319 -0.13849 -0.09580 0.11210 1.17457 0.81368 0.80221 0.27984 0.82088 0.84963 0.79599 0.13633 0.11711 0.06793 1.17427 0.81409 0.71780 0.61431 0.87291 0.90260 0.86284 0.11359 0.10743 0.02839 1.17425 0.81426 0.72860 0.68200 0.92495 0.88779 0.90224 0.22394 0.17833 0.19641 1.17425 0.81425 0.72859 0.68236 0.91928 0.91733 0.87783 0.21936 0.23395 0.14502 1.17433 0.81429 0.75378 0.65888 0.87505 0.80896 0.96514 0.14218 0.11264 0.19489 0.51070 0.22185 0.50903 0.25576 0.51724 0.27143 0.51566 0.27557 0.50783 0.24451 0.50982 0.25652 0.51228 0.26389 0.51606 0.27059 0.51447 0.28484 0.51032 0.26133 0.51568 0.27340 0.51427 0.26388 0.51532 0.24924 0.51699 0.25156 0.51441 0.23767 0.51785 0.25953 0.52107 0.24903 0.51321 0.24535 0.51939 0.24437 0.50638 0.24822 0.49471 0.17639 0.51598 0.27100 0.51520 0.25966 0.51560 0.26850 0.51628 0.27216 0.51581 0.27069 0.51537 0.26615 0.51378 0.24675 0.51560 0.25496 0.51418 0.24899 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O 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 H H H H H H -0.418611 -0.267447 -0.198928 0.483200 -0.186782 -0.255887 -0.544338 -0.200693 -0.517727 -0.430136 -0.462371 0.523690 -0.560353 -0.889297 -0.521654 -0.239978 -0.625943 0.379123 0.141833 -0.208228 -0.712771 -0.712223 -0.500146 0.267447 0.235215 0.211327 0.208767 0.247666 0.233654 0.223827 0.213354 0.200686 0.228355 0.210921 0.221852 0.235443 0.231445 0.247912 0.222621 0.229898 0.241441 0.236234 0.245393 0.328891 0.213017 0.225135 0.215894 0.211557 0.213499 0.218479 0.239470 0.229441 0.236828 0.00000 -9.94911 -9.91509 -9.91332 -9.90628 -9.90508 -9.90282 -9.90244 -9.90217 -9.89707 -9.89540 -9.89400 -9.89381 -9.89380 -9.89350 -9.89042 -9.87975 -9.87970 -9.87663 -1.00449 -0.92617 -0.92211 -0.78796 -0.75801 -0.72922 -0.71479 -0.69854 -0.68307 -0.65666 -0.64775 -0.63772 -0.61534 -0.60941 -0.57794 -0.56639 -0.55337 -0.53450 -0.52290 -0.50335 -0.48453 -0.47532 -0.45897 -0.44958 -0.43267 -0.42545 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0.43230 0.43722 0.44482 0.45762 0.46246 0.47311 0.48279 0.48730 0.49509 0.50104 0.50427 0.51637 0.51867 0.52382 0.53448 0.54094 0.54353 0.55157 0.56099 0.57333 0.57492 0.58650 0.60599 0.61373 0.61677 0.63141 0.63448 0.65062 0.66313 0.68632 0.71578 0.71835 0.73021 0.74902 0.75935 0.78040 0.79346 0.81653 0.81992 0.83285 0.84495 0.85507 0.86628 0.87178 0.88049 0.88828 0.89698 0.92361 0.94431 0.94673 0.96155 0.97010 0.98928 1.00244 1.00892 1.02802 1.02930 1.03195 1.04558 1.04971 1.05402 1.07393 1.08115 1.08299 1.09499 1.10421 1.11188 1.11494 1.11942 1.12729 1.13142 1.14494 1.14538 1.16028 1.16596 1.18007 1.19459 1.20410 1.21445 1.22366 1.23808 1.24545 1.26555 1.29446 1.30352 1.31261 1.36846 1.39380 1.41009 1.46431 1.48204 1.49788 1.51933 1.57236 1.60097 1.70901 1.75288 1.75892 22.37789 22.48085 22.50773 22.54354 22.56674 22.58456 22.59692 22.62141 22.63706 22.64358 22.65745 22.67487 22.69422 22.69520 22.70839 22.71610 22.73353 22.76020 22.78096 22.80729 41.51800 41.52325 41.56454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80534 -18.75756 -18.75577 -10.02279 -9.95038 -9.94911 -9.91509 -9.91332 -9.90628 -9.90508 -9.90282 -9.90244 -9.90217 -9.89707 -9.89540 -9.89400 -9.89381 -9.89380 -9.89350 -9.89042 -9.87975 -9.87970 -9.87663 -1.00449 -0.92617 -0.92211 -0.78796 -0.75801 -0.72922 -0.71479 -0.69854 -0.68307 -0.65666 -0.64775 -0.63772 -0.61534 -0.60941 -0.57794 -0.56639 -0.55337 -0.53450 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13238 0.85942 0.94858 0.91148 1.17299 1.19227 1.06292 0.43168 0.44452 0.27404 1.13241 0.85927 0.95104 0.89582 1.19563 1.08409 1.13276 0.41419 0.28963 0.32027 1.13253 0.85914 0.97595 0.85599 1.06211 1.18392 1.13057 0.31737 0.39130 0.32290 1.17438 0.81386 0.71410 0.57707 0.85125 0.85458 0.85644 -0.04629 -0.08662 -0.16079 1.17434 0.81398 0.71675 0.63513 0.83859 0.86877 0.90252 0.03058 0.04401 0.15275 1.17431 0.81387 0.71464 0.68070 0.86440 0.85790 0.90061 0.04112 0.03768 0.14354 1.17429 0.81412 0.72033 0.66303 0.87535 0.89661 0.88632 0.11849 0.18715 0.19244 1.17428 0.81392 0.72118 0.63469 0.86350 0.85677 0.91934 0.02727 0.02572 0.15848 1.17423 0.81412 0.71877 0.69289 0.88406 0.90114 0.89955 0.11154 0.16088 0.15652 1.17428 0.81419 0.72003 0.64213 0.85729 0.88185 0.92138 0.06719 0.14102 0.20253 1.17429 0.81419 0.72242 0.64834 0.90369 0.86464 0.88951 0.17115 0.10149 0.16657 1.17439 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0.27280 0.51399 0.28614 0.51303 0.23426 0.50926 0.26024 0.51198 0.26259 0.51516 0.27368 0.51402 0.28509 0.51186 0.26649 0.51475 0.27345 0.51318 0.27379 0.51495 0.25098 0.51294 0.26081 0.51124 0.24381 0.51407 0.26751 0.51600 0.26343 0.51681 0.24352 0.51709 0.23604 0.51227 0.27782 0.48991 0.18524 0.51007 0.27750 0.51275 0.23460 0.51146 0.27747 0.51141 0.26882 0.51061 0.28027 0.51127 0.26981 0.50994 0.24839 0.51324 0.25603 0.51012 0.25094 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O 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 H H H H H H -0.430273 -0.275111 -0.231790 0.452017 -0.177424 -0.228770 -0.528130 -0.195150 -0.513697 -0.421883 -0.456284 0.509754 -0.566822 -0.866642 -0.496148 -0.222075 -0.616781 0.336444 0.165421 -0.145763 -0.719863 -0.731909 -0.499813 0.258794 0.223252 0.210723 0.199869 0.252708 0.230494 0.225433 0.211163 0.200895 0.221648 0.211796 0.213033 0.234079 0.226252 0.244953 0.218420 0.220576 0.239672 0.246876 0.209906 0.324848 0.212432 0.252647 0.211069 0.219769 0.209126 0.218924 0.241670 0.230725 0.238939 0.00000 -6.45458069e-02 -1.86688445e-01 2.91599525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1641 -0.4745 0.7412 0.8952 -149.1514 -134.5753 -141.3999 -3.2794 -16.9761 -6.1184 -7.4425 7.1336 0.3089 -3.2794 -16.9761 -6.1184 -3.3313 -27.4719 17.8783 -46.8839 -37.9738 37.1598 1.7790 0.0254 -0.0008 7.2193 -9901.6913 -2156.9556 -896.0783 -26.8047 -530.3088 113.4397 -115.8359 -43.8066 -86.9952 -1906.0373 -1840.7555 -503.2628 -239.1596 -109.6370 17.5378 0 -1004.4578454 8.917E-9 4.233E-5 -5.5333231,5.3036291,0.229694,-2.4381808,-12.6213106,-4.5488823 C01 [X(C20H30O3)] -0.0645458 -0.1866884 0.2915995 @ 0.000112476 0.000110465 0.000022744 0.000041324 -0.000007433 0.000085540 -0.000012227 0.000000925 -0.000024829 0.000026998 0.000038576 0.000053245 -0.000037908 -0.000052678 -0.000035048 0.000031459 0.000028047 0.000015872 0.000037503 0.000028929 0.000004829 0.000045153 0.000071637 0.000000661 -0.000057317 -0.000006632 0.000066440 0.000004871 0.000047538 -0.000015247 -0.000017561 -0.000010041 0.000047928 0.000068038 0.000020917 -0.000004565 -0.000107092 -0.000017406 -0.000008401 0.000045557 0.000012947 -0.000017961 -0.000041722 -0.000038731 -0.000032135 -0.000020240 -0.000079834 0.000074851 -0.000127299 -0.000025807 -0.000034138 0.000056382 0.000034868 0.000074384 -0.000068947 -0.000007538 -0.000055968 0.000005970 -0.000043372 -0.000243386 -0.000005008 0.000012148 0.000026670 -0.000035172 0.000116016 0.000065054 0.000010952 0.000015868 0.000046643 -0.000011202 0.000009399 -0.000033687 -0.000033832 0.000016160 -0.000007504 -0.000006506 0.000003206 -0.000016661 0.000000700 -0.000026584 0.000004253 -0.000006880 -0.000013811 0.000025946 0.000002045 0.000012218 0.000013187 -0.000005410 0.000004786 -0.000002414 0.000008564 -0.000012333 0.000004507 0.000003667 -0.000001682 0.000024615 0.000024271 0.000007903 -0.000012498 0.000001891 0.000011711 -0.000013835 0.000014745 -0.000006616 -0.000030760 0.000034533 -0.000026630 0.000019642 0.000037969 0.000046802 0.000008987 0.000012894 -0.000008034 -0.000002574 -0.000010431 0.000025150 -0.000000838 0.000030520 -0.000019747 -0.000013850 -0.000019366 -0.000018220 -0.000024955 0.000033468 -0.000014871 -0.000058480 -0.000026839 -0.000010646 0.000050575 0.000013559 -0.000016340 -0.000076844 -0.000048770 -0.000043186 -0.000017436 0.000028645 -0.000017896 0.000052656 0.000042934 0.000027258 -0.000018576 -0.000024813 -0.000014314 -0.000022269 -0.000017614 -0.000077605 0.000030030 0.000034739 -0.000031447 0.000006590 -0.000038942 0.000002313 -0.000000542 -0.000025866 -0.000028720 0.000014360 -0.000004865 -0.000027632 -0.000014808 288.2121999999998 AuxInfo=1/0/N:21,22,14,23,10,11,15,9,7,17,13,20,12,8,18,5,6,16,19,4,1,3,2/E:(1,2)/CRV:7.3,10.3,13.3,15.3,19.3,22.1/rA:53OOO1CCCCCCCCC3CCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s7;s8s10;s6;s6;s4;s9s12;s1s13;s12;s16s17;s2s3s8;s18;s20;s20;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s16;s17;s20;s1;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000217190 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:21,22,14,23,10,11,15,9,7,17,13,20,12,8,18,5,6,16,19,4,1,3,2/E:(1,2)/CRV:7.3,10.3,13.3,15.3,19.3,22.1/rA:53OOO1CCCCCCCCC3CCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s7;s8s10;s6;s6;s4;s9s12;s1s13;s12;s16s17;s2s3s8;s18;s20;s20;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s16;s17;s20;s1;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9151.inp" -scrdir="/scratch/" chk=000217190-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 000217190 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 16 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000504 0.000113 0.039556 0.012990 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.304905e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2052.0561897313 290 672 290 87 87 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 53 53 53 1.00e+00 60 F C20H30O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:21,22,14,23,10,11,15,9,7,17,13,20,12,8,18,5,6,16,19,4,1,3,2/E:(1,2)/CRV:7.3,10.3,13.3,15.3,19.3,22.1/rA:53OOO1CCCCCCCCC3CCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s7;s8s10;s6;s6;s4;s9s12;s1s13;s12;s16s17;s2s3s8;s18;s20;s20;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s16;s17;s20;s1;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5029865 0.1285066 0.1139273 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= 19701 NPrTT= 98476 LenC2= 17009 LenP2D= 52981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.69D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 281 281 281 282 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1003.94219922772 -1003.99412423853 -0.051925010812 -1004.30132427078 -0.307200032246 -1002.81621873154 1.485105539236 -1004.28737739229 -1.471158660744 -1004.45556756795 -0.168190175665 -1004.45672050408 -0.001152936128 -1004.45734629266 -0.000625788576 -1004.45742731176 -0.000081019110 -1004.45743291242 -0.000005600652 -1004.45779944845 -0.000366536035 -1004.45779933283 0.000000115624 -1004.45779969751 -0.000000364683 -1004.45780070101 -0.000001003497 -1004.45780078106 -0.000000080051 -1004.45780078549 -0.000000004435 -1004.45780078641 -0.000000000910 -1004.45780078648 -0.000000000075 -1004.45780078648 -0.000000000001 -1004.45780079 19 9.992668013598e+02 -6.443208785042e+03 2.387427993164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825974. IVT= 274924 IEndB= 274924 NGot= 939524096 MDV= 49019063 LenX= 49019063 LenY= 48934522 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= 42195 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523272 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902566446. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 4.54D+02 1.58D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.40D+02 2.89D+00. 159 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 3.52D-01 3.69D-02. 159 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 7.00D-05 4.97D-04. 74 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 7.25D-09 7.40D-06. 4 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 1.02D-12 1.77D-07. 1 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.14D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 715 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.318 13.499 207.893 14.097 7.994 177.024 463.755 74.177 356.670 63.718 33.028 344.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7027.500S Thu Dec 7 00:25:40 2017 -18.80534 -18.75756 -18.75578 -10.02279 -9.95039 -9.94911 -9.91509 -9.91331 -9.90629 -9.90508 -9.90284 -9.90244 -9.90218 -9.89707 -9.89540 -9.89401 -9.89382 -9.89381 -9.89351 -9.89042 -9.87974 -9.87968 -9.87663 -1.00449 -0.92616 -0.92211 -0.78796 -0.75802 -0.72922 -0.71479 -0.69854 -0.68307 -0.65666 -0.64775 -0.63772 -0.61533 -0.60941 -0.57794 -0.56639 -0.55338 -0.53450 -0.52291 -0.50335 -0.48453 -0.47533 -0.45897 -0.44958 -0.43267 -0.42545 -0.41702 -0.41302 -0.40883 -0.40727 -0.39701 -0.39119 -0.38604 -0.37764 -0.37507 -0.37247 -0.36536 -0.36099 -0.35411 -0.34670 -0.34398 -0.34016 -0.33130 -0.32909 -0.32557 -0.32088 -0.31052 -0.30736 -0.30374 -0.30194 -0.29587 -0.29362 -0.28962 -0.28581 -0.28194 -0.27333 -0.26918 -0.25735 -0.25462 -0.25311 -0.24614 -0.22035 -0.21413 -0.18072 -0.04893 -0.04420 0.02500 0.03691 0.05275 0.07687 0.08089 0.08504 0.09227 0.09618 0.09887 0.10800 0.10869 0.11384 0.11727 0.12518 0.12532 0.13094 0.13760 0.13922 0.14268 0.14516 0.14950 0.15225 0.15720 0.16327 0.16505 0.16722 0.16802 0.16968 0.17055 0.17306 0.17424 0.18079 0.18333 0.18465 0.18781 0.19614 0.19931 0.20216 0.20693 0.20934 0.21555 0.21747 0.22195 0.23255 0.23414 0.23703 0.23964 0.24003 0.24850 0.25667 0.26376 0.26743 0.27581 0.28013 0.28365 0.29519 0.29750 0.30118 0.30225 0.30915 0.31745 0.31858 0.32617 0.32765 0.34065 0.34343 0.34786 0.34868 0.35322 0.35883 0.36591 0.37541 0.37945 0.39138 0.39409 0.40158 0.40387 0.41069 0.41638 0.42217 0.43230 0.43721 0.44481 0.45759 0.46244 0.47310 0.48279 0.48728 0.49510 0.50102 0.50427 0.51635 0.51868 0.52381 0.53450 0.54093 0.54357 0.55157 0.56099 0.57333 0.57485 0.58652 0.60595 0.61371 0.61671 0.63141 0.63450 0.65059 0.66311 0.68632 0.71577 0.71837 0.73022 0.74901 0.75932 0.78041 0.79346 0.81652 0.81993 0.83283 0.84494 0.85505 0.86628 0.87179 0.88049 0.88828 0.89698 0.92363 0.94433 0.94673 0.96157 0.97011 0.98927 1.00245 1.00893 1.02804 1.02931 1.03193 1.04558 1.04971 1.05402 1.07393 1.08113 1.08298 1.09500 1.10419 1.11187 1.11494 1.11940 1.12728 1.13141 1.14493 1.14538 1.16027 1.16594 1.18007 1.19458 1.20412 1.21444 1.22366 1.23808 1.24545 1.26552 1.29445 1.30352 1.31260 1.36846 1.39380 1.41010 1.46430 1.48204 1.49787 1.51932 1.57233 1.60094 1.70898 1.75288 1.75892 22.37789 22.48085 22.50772 22.54354 22.56674 22.58456 22.59691 22.62140 22.63706 22.64358 22.65745 22.67488 22.69422 22.69520 22.70839 22.71610 22.73354 22.76020 22.78096 22.80728 41.51801 41.52325 41.56454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O 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 H H H H H H -0.430296 -0.275108 -0.231752 0.452441 -0.178112 -0.228400 -0.527982 -0.194792 -0.513658 -0.421943 -0.456370 0.509578 -0.567052 -0.866512 -0.496227 -0.221972 -0.616671 0.336519 0.165276 -0.145689 -0.720107 -0.731880 -0.499764 0.258904 0.223144 0.210711 0.199849 0.252709 0.230502 0.225448 0.211193 0.200912 0.221639 0.211778 0.213093 0.234108 0.226202 0.244916 0.218340 0.220599 0.239557 0.246828 0.209863 0.324857 0.212462 0.252628 0.211134 0.219760 0.209111 0.218915 0.241667 0.230714 0.238930 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.105440 -0.275108 -0.231752 0.452441 0.080792 -0.005257 -0.117422 0.057917 -0.057707 -0.009838 -0.022952 0.509578 -0.119851 -0.177055 -0.275628 0.017585 -0.369843 0.336519 0.165276 0.064174 -0.043883 -0.084095 0.211548 0.00000 -6.51768190e-02 -1.52393649e-01 3.11094888e-01 2.94318072e+02 1.34990043e+01 2.07893062e+02 1.40966173e+01 7.99430944e+00 1.77024292e+02 -14.5261 -7.8273 -5.0159 -0.0007 -0.0005 -0.0002 26.4677 35.3679 38.8325 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4143 35.2456 38.8144 56.0493 68.4850 87.3684 92.5031 122.5847 127.6025 144.2659 170.4831 189.8407 194.1118 208.2761 231.9869 244.8173 251.8657 254.6005 270.1970 275.2878 286.3361 293.0847 318.3983 326.2674 332.8283 348.7917 368.9157 382.8153 388.6414 414.1630 420.7952 447.3523 457.8360 499.0518 508.1199 527.2359 543.5327 584.8046 629.4749 655.4467 688.7316 697.8372 710.2330 740.3021 746.5120 780.6025 799.9158 820.2904 845.3746 857.1614 872.0361 885.1720 906.3744 913.7575 921.4656 932.9111 949.6176 959.3585 961.3895 976.4853 988.6045 1005.0617 1015.4520 1027.5051 1038.5881 1059.3123 1072.8537 1078.2596 1097.3533 1104.9610 1110.5628 1113.6045 1122.0786 1130.1273 1141.6136 1145.3863 1148.9319 1163.9199 1174.6155 1195.5087 1199.4688 1204.6821 1214.4813 1226.1843 1235.4084 1257.7387 1271.9994 1282.4327 1287.3932 1294.6950 1295.7406 1302.1237 1309.2590 1314.9319 1323.5525 1330.7482 1339.4440 1341.6606 1351.5317 1353.4187 1359.1482 1362.6067 1372.7420 1379.0606 1389.9774 1395.8743 1421.2406 1450.6220 1452.3210 1457.4990 1463.6623 1463.7212 1468.0188 1468.2681 1472.4565 1474.4980 1484.0633 1489.2866 1491.1833 1495.5683 1626.7744 1632.3820 1657.0521 2913.7148 2935.2222 2951.7301 2964.7191 2966.4456 2973.2574 2977.3297 2978.9204 2979.8349 2986.3791 2988.1242 2989.9159 3000.3929 3002.4558 3014.2203 3024.6775 3033.0668 3054.0739 3062.5392 3066.5739 3071.5863 3072.7852 3075.2642 3080.4922 3088.2579 3090.6696 3103.3452 3109.4942 3146.6665 3538.2075 4.5459 3.9197 4.0763 3.1766 3.4956 3.4141 1.1757 3.4128 3.0332 3.1808 3.4506 4.0924 2.7113 2.3317 1.2073 1.7244 2.9733 2.0852 2.1846 1.1341 2.5673 3.8290 2.3960 3.3363 2.3105 1.2741 3.1081 2.6670 2.7371 3.2970 3.1058 4.1072 2.7041 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