Gaussian 09 GINC-KIMIK2023 CBGUSER 000196955 EM64L-G09RevD.01 30-Oct-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 380.2198999999997 0 1 AuxInfo=1/0/N:29,28,27,25,26,24,20,21,22,23,19,18,17,16,15,13,14,11,9,12,10,7,8,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,23.1,24.1/rA:43OOOOOO1OO1CCCCC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s3s9;s1s9;s2s4;s10;s6s11;s12;s13s14;s5s12;s4s13;s3s15;s17;s15;s7s16;s8s20s21;s18;s19;s22s24;s21;s25s27;s5;s9;s11;s17;s20;s20;s24;s25;s26;s27;s28;s29;s29;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-545.inp" -scrdir="/scratch/" chk=000196955.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000196955 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 19 20 20 20 21 21 22 24 24 25 25 26 27 27 28 29 29 29 9 11 10 12 10 19 12 18 17 29 14 22 43 23 10 11 30 13 14 31 15 17 16 18 16 19 21 22 20 32 24 25 23 33 34 23 27 26 26 35 28 36 37 28 38 39 40 41 42 1.4512 1.4627 1.4326 1.4403 1.4658 1.38 1.465 1.3798 1.4299 1.4448 1.2196 1.3517 1.0293 1.2104 1.5243 1.5117 1.0956 1.5032 1.5191 1.097 1.4938 1.5564 1.4168 1.3859 1.47 1.4001 1.4026 1.403 1.5304 1.1132 1.4251 1.4059 1.5184 1.1144 1.1164 1.5037 1.3953 1.4313 1.3738 1.0918 1.3924 1.0887 1.0926 1.4068 1.0936 1.0922 1.0929 1.0977 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 17 22 1 1 10 10 11 2 2 2 3 3 9 1 1 9 9 14 2 2 2 4 4 15 10 10 16 6 6 11 12 12 19 13 13 14 5 5 5 12 12 20 4 4 13 3 3 15 17 17 17 23 23 33 15 15 23 7 7 16 8 8 20 18 18 26 19 19 28 22 22 24 21 21 28 25 25 27 5 5 5 40 40 41 2 3 4 5 7 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 12 19 18 29 43 10 30 11 30 30 3 9 13 9 13 13 14 31 14 31 31 4 15 17 15 17 17 16 18 18 11 16 16 19 21 21 14 22 22 12 20 32 20 32 32 13 24 24 15 25 25 23 33 34 33 34 34 23 27 27 16 26 26 20 21 21 26 35 35 28 36 36 24 37 37 28 38 38 27 39 39 40 41 42 41 42 42 112.0973 117.222 116.7191 114.809 112.3548 116.4398 115.2171 116.5152 115.2476 122.3066 109.45 109.8273 109.3542 102.0027 109.7819 116.1072 113.8303 114.7992 120.0767 121.3052 114.9396 108.6623 109.4121 110.2688 110.2725 103.4032 114.5666 121.3398 118.5782 120.0729 119.8645 122.1811 117.8974 119.2215 121.373 119.3168 120.7644 117.9408 121.1884 110.799 104.4108 110.9342 108.5266 109.7156 112.3402 122.2388 115.961 121.7698 121.4572 116.6597 121.8602 116.3825 109.5387 108.7293 108.0459 108.0738 105.5257 119.828 119.6049 120.5529 123.8638 114.7352 121.3926 120.3129 121.4078 118.2666 118.6777 119.0288 122.2921 117.8295 120.0549 122.1155 119.9132 118.0479 122.0378 120.1695 119.4847 120.3446 121.1961 119.5387 119.2646 110.4518 110.4824 102.0259 111.4569 111.1326 110.9271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 10 19 19 19 10 10 18 18 18 12 12 29 29 29 17 17 17 43 43 1 1 1 11 11 11 30 30 30 10 10 30 30 2 2 3 3 9 9 1 1 9 9 31 31 2 2 4 4 17 17 2 2 2 4 4 4 15 15 15 10 10 18 18 10 10 16 16 6 6 11 11 12 12 21 21 12 12 19 19 13 13 14 14 5 5 5 12 12 12 32 32 32 4 4 13 13 3 3 15 15 17 17 33 33 34 34 15 15 27 27 15 15 23 23 7 7 16 16 18 18 35 35 19 19 36 36 21 21 38 38 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 10 10 10 12 12 12 10 10 10 19 19 12 12 12 18 18 17 17 17 29 29 29 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 23 23 27 27 27 27 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 3 9 13 4 15 17 2 9 13 15 25 2 15 17 13 24 12 20 32 40 41 42 16 26 2 3 13 2 3 13 2 3 13 14 31 14 31 16 18 16 18 16 18 6 16 6 16 6 16 19 21 19 21 19 21 5 20 32 5 20 32 5 20 32 14 22 14 22 4 24 4 24 13 22 13 22 3 25 3 25 23 27 23 27 7 26 7 26 23 33 34 23 33 34 23 33 34 26 35 26 35 28 36 28 36 8 21 8 21 8 21 8 20 8 20 28 38 28 38 24 37 24 37 22 37 22 37 27 39 27 39 25 39 25 39 -63.9673 -175.1762 56.3285 -64.6763 55.7731 -177.3538 37.9864 154.2712 -82.0478 -7.3042 174.4034 40.7597 -79.1559 157.9128 -12.4997 169.4732 80.327 -163.0229 -41.792 63.3042 -60.4794 -178.4757 1.9764 -179.0677 -83.4838 160.5056 41.1975 -150.3791 93.6103 -25.6978 56.0312 -59.9794 -179.2875 5.2957 -151.9976 156.872 -0.4213 153.2779 -25.6268 -86.6295 94.4657 28.3543 -150.5504 125.7733 -51.5411 -168.22 14.4657 -9.5495 173.1362 -23.2862 153.265 96.1755 -87.2732 -147.6853 28.8659 -60.664 -174.7472 62.1643 -176.6825 69.2343 -53.8542 63.2798 -50.8034 -173.8919 -8.3986 175.3085 170.49 -5.8029 4.5948 -177.4917 -174.3242 3.5892 169.4695 -14.3589 -13.2823 162.8893 -0.1502 178.0531 -176.7732 1.43 0.3243 -178.3131 176.8723 -1.7651 -176.6866 4.4243 7.037 -171.8521 -71.2613 165.8539 51.0048 46.9531 -75.9317 169.2192 168.4448 45.56 -69.2891 178.2842 -2.1394 0.2471 179.8235 178.0968 -1.7934 -0.1882 179.9216 160.4094 -20.8702 -75.9316 102.7887 37.8002 -143.4795 173.9551 -4.7505 -7.4206 173.8738 0.898 -179.4912 -177.7294 1.8815 -179.6839 -0.072 -0.6995 178.9123 -1.6835 178.7206 178.7546 -0.8412 -0.713 179.5867 179.1748 -0.5255 0.3627 -179.9362 -179.2448 0.4563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 20503 NPrTT= 107604 LenC2= 17816 LenP2D= 56400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.63D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00530 0.00839 0.00921 0.01074 0.01313 0.01361 0.01537 0.01599 0.01674 0.01758 0.01770 0.01825 0.01908 0.02010 0.02023 0.02049 0.02064 0.02088 0.02093 0.02126 0.02132 0.02194 0.02235 0.02545 0.02651 0.03124 0.03358 0.03686 0.04507 0.04820 0.05259 0.05403 0.06013 0.06632 0.07057 0.07769 0.09532 0.09688 0.09941 0.10273 0.10632 0.11141 0.12357 0.12892 0.13155 0.13804 0.14758 0.15459 0.15950 0.15989 0.15995 0.15999 0.16004 0.16031 0.16324 0.16665 0.17096 0.18336 0.19114 0.19605 0.20679 0.22170 0.22607 0.22764 0.23580 0.23855 0.24152 0.24446 0.24691 0.25012 0.25417 0.25904 0.26171 0.26892 0.28150 0.28428 0.28729 0.29416 0.29612 0.30232 0.30877 0.31079 0.31247 0.31977 0.32113 0.32463 0.32543 0.33768 0.34007 0.34071 0.34161 0.34396 0.34418 0.34493 0.34525 0.34571 0.34622 0.34959 0.35101 0.35585 0.35811 0.37060 0.37985 0.39107 0.39449 0.39926 0.40539 0.41223 0.42571 0.42912 0.43471 0.44344 0.45060 0.45728 0.46363 0.47021 0.47197 0.48517 0.49610 0.58355 0.83927 0.96695 RFO step: Lambda=-5.91678993D-08. 1 2 0.00054749 0.00000026 0.00000020 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 2.81072 2.89602 2.76979 2.77819 2.84028 2.66611 2.83851 2.66071 2.75327 2.78181 2.43453 2.59727 1.93719 2.38682 2.86411 2.83721 2.07021 2.85561 2.83967 2.06754 2.85809 2.92164 2.69780 2.64673 2.76196 2.66637 2.68464 2.70930 2.90661 2.09800 2.68741 2.66640 2.89430 2.09060 2.08270 2.83670 2.67367 2.68774 2.64667 2.06741 2.66826 2.06741 2.06570 2.66792 2.06751 2.06891 2.09642 2.08602 2.08060 1.91056 2.00005 1.99259 2.01205 1.88499 2.04974 2.02009 2.04664 2.00016 2.09329 1.92069 1.91352 1.92105 1.77552 1.92740 2.00061 1.96901 2.00576 2.09098 2.10518 2.02348 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2.07015 2.85552 2.83970 2.06754 2.85795 2.92167 2.69786 2.64674 2.76193 2.66633 2.68471 2.70919 2.90674 2.09798 2.68741 2.66642 2.89430 2.09057 2.08269 2.83652 2.67366 2.68772 2.64672 2.06740 2.66826 2.06739 2.06569 2.66789 2.06751 2.06892 2.09636 2.08601 2.08060 1.91055 2.00013 1.99253 2.01217 1.88493 2.04960 2.01993 2.04655 2.00046 2.09328 1.92064 1.91352 1.92101 1.77551 1.92739 2.00071 1.96904 2.00579 2.09100 2.10510 2.02346 1.91209 1.92326 1.91859 1.92601 1.81651 1.96449 2.09664 2.09431 2.09221 2.08651 2.13210 2.06117 2.09812 2.09941 2.08409 2.11100 2.08696 2.08000 1.95546 1.85845 1.94182 1.88959 1.88180 1.93673 2.13078 2.05026 2.10172 2.12282 2.04710 2.11275 1.98961 1.90628 1.91419 1.87883 1.88836 1.88355 2.09976 2.09181 2.09104 2.12635 2.07176 2.08479 2.10566 2.11832 2.05916 2.10016 2.07270 2.11010 2.07895 2.08081 2.12343 2.09797 2.06730 2.11791 2.09268 2.06540 2.12497 2.10552 2.08267 2.09497 1.93263 1.94769 1.83614 1.90901 1.91206 1.92525 -1.16923 -3.10823 0.95883 -1.17244 0.94978 3.12478 0.76578 2.79340 -1.35850 -0.19125 2.98457 0.79464 -1.32592 2.84564 -0.25808 2.91468 1.51189 -2.70850 -0.59611 0.91798 -1.21303 2.98225 0.02437 3.14016 -1.46176 2.78860 0.70868 -2.69228 1.55809 -0.52183 0.99728 -1.03554 -3.11546 0.14062 -2.61020 2.70402 -0.04680 2.73007 -0.41973 -1.42906 1.70433 0.56359 -2.58620 2.14253 -0.91243 -2.99051 0.23772 -0.22204 3.00619 -0.37920 2.70196 1.73472 -1.46731 -2.52760 0.55356 -1.09548 -3.13968 1.04693 3.14121 1.09701 -0.99956 1.05553 -0.98867 -3.08524 -0.19391 3.05816 2.95587 -0.07524 0.07151 -3.10215 -3.07827 0.03126 3.01499 -0.23666 -0.21564 2.81590 -0.00044 3.10564 -3.08214 0.02395 -0.01293 -3.11803 3.06872 -0.03639 -3.10201 0.06556 0.14809 -2.96752 -1.17784 3.00323 0.94233 0.92783 -1.17428 3.04800 2.98970 0.88759 -1.17331 3.13403 -0.02974 0.02306 -3.14071 3.11109 -0.03321 0.00352 -3.14079 2.72538 -0.42608 -1.44039 1.69133 0.59096 -2.56050 3.07604 -0.05561 -0.10202 3.04951 0.02157 -3.13710 -3.08372 0.04079 -3.12838 0.00900 -0.01195 3.12543 -0.03252 3.11341 3.13173 -0.00553 -0.01874 3.12985 3.12564 -0.00896 0.00620 3.14075 -3.11772 0.01683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.004977 0.000548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.939505e-08 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 4 4 5 5 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 19 20 20 20 21 21 22 24 24 25 25 26 27 27 28 29 29 29 9 11 10 12 10 19 12 18 17 29 14 22 43 23 10 11 30 13 14 31 15 17 16 18 16 19 21 22 20 32 24 25 23 33 34 23 27 26 26 35 28 36 37 28 38 39 40 41 42 1.4874 1.5325 1.4657 1.4702 1.503 1.4108 1.5021 1.408 1.457 1.4721 1.2883 1.3744 1.0251 1.263 1.5156 1.5014 1.0955 1.5111 1.5027 1.0941 1.5124 1.5461 1.4276 1.4006 1.4616 1.411 1.4206 1.4337 1.5381 1.1102 1.4221 1.411 1.5316 1.1063 1.1021 1.5011 1.4148 1.4223 1.4006 1.094 1.412 1.094 1.0931 1.4118 1.0941 1.0948 1.1094 1.1039 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 12 17 22 1 1 10 10 11 2 2 2 3 3 9 1 1 9 9 14 2 2 2 4 4 15 10 10 16 6 6 11 12 12 19 13 13 14 5 5 5 12 12 20 4 4 13 3 3 15 17 17 17 23 23 33 15 15 23 7 7 16 8 8 20 18 18 26 19 19 28 22 22 24 21 21 28 25 25 27 5 5 5 40 40 41 2 3 4 5 7 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 12 19 18 29 43 10 30 11 30 30 3 9 13 9 13 13 14 31 14 31 31 4 15 17 15 17 17 16 18 18 11 16 16 19 21 21 14 22 22 12 20 32 20 32 32 13 24 24 15 25 25 23 33 34 33 34 34 23 27 27 16 26 26 20 21 21 26 35 35 28 36 36 24 37 37 28 38 38 27 39 39 40 41 42 41 42 42 109.4669 114.5945 114.1671 115.2821 108.0022 117.4416 115.7427 117.2638 114.6007 119.9369 110.0476 109.6366 110.0678 101.7296 110.4319 114.6263 112.8161 114.9213 119.8043 120.6178 115.9367 109.5567 110.192 109.9329 110.3476 104.0805 112.5546 120.1298 119.9928 119.8758 119.5487 122.16 118.0963 120.2117 120.2903 119.4094 120.9539 119.5742 119.1735 112.0403 106.4835 111.254 108.2689 107.8233 110.96 122.0842 117.4716 120.4199 121.63 117.2897 121.0505 114.0015 109.2192 109.6816 107.6409 108.1987 107.914 120.3114 119.8528 119.8029 121.8344 118.7026 119.4466 120.6545 121.3717 117.9713 120.3305 118.7534 120.9037 119.1175 119.2169 121.6654 120.2067 118.4398 121.3531 119.9026 118.3422 121.7477 120.6348 119.3312 120.0328 110.7319 111.5989 105.2053 109.3751 109.549 110.3083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 12 12 12 10 10 10 19 19 19 10 10 18 18 18 12 12 29 29 29 17 17 17 43 43 1 1 1 11 11 11 30 30 30 10 10 30 30 2 2 3 3 9 9 1 1 9 9 31 31 2 2 4 4 17 17 2 2 2 4 4 4 15 15 15 10 10 18 18 10 10 16 16 6 6 11 11 12 12 21 21 12 12 19 19 13 13 14 14 5 5 5 12 12 12 32 32 32 4 4 13 13 3 3 15 15 17 17 33 33 34 34 15 15 27 27 15 15 23 23 7 7 16 16 18 18 35 35 19 19 36 36 21 21 38 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 10 10 10 12 12 12 10 10 10 19 19 12 12 12 18 18 17 17 17 29 29 29 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 23 23 27 27 27 27 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 3 9 13 4 15 17 2 9 13 15 25 2 15 17 13 24 12 20 32 40 41 42 16 26 2 3 13 2 3 13 2 3 13 14 31 14 31 16 18 16 18 16 18 6 16 6 16 6 16 19 21 19 21 19 21 5 20 32 5 20 32 5 20 32 14 22 14 22 4 24 4 24 13 22 13 22 3 25 3 25 23 27 23 27 7 26 7 26 23 33 34 23 33 34 23 33 34 26 35 26 35 28 36 28 36 8 21 8 21 8 21 8 20 8 20 28 38 28 38 24 37 24 37 22 37 22 37 27 39 27 39 25 39 25 -66.9955 -178.0938 54.9382 -67.1689 54.4192 179.0367 43.8901 160.0657 -77.8272 -10.9854 170.9821 45.5222 -75.9724 163.0447 -14.7851 167.002 86.6705 -155.1341 -34.1121 52.6354 -69.462 170.906 1.4059 179.9263 -83.7424 159.7822 40.6132 -154.2617 89.2629 -29.9061 57.1538 -59.3216 -178.4906 8.0725 -149.5509 154.9181 -2.7053 156.4142 -24.0556 -81.8805 97.6498 32.2874 -148.1824 122.7555 -52.2805 -171.3551 13.6089 -12.7203 172.2437 -21.7424 154.8136 99.3745 -84.0695 -144.8406 31.7155 -62.7512 -179.8808 59.9979 179.9868 62.8573 -57.264 60.4917 -56.6379 -176.7591 -11.105 175.2206 169.3642 -4.3102 4.1016 -177.7372 -176.367 1.7942 172.7469 -13.5538 -12.3546 161.3448 0.0055 177.9645 -176.5808 1.3782 -0.7621 -178.669 175.8215 -2.0854 -177.7384 3.7519 8.474 -170.0357 -67.4793 172.0873 54.0108 53.171 -67.2624 174.661 171.3108 50.8774 -67.1991 179.5621 -1.7111 1.318 -179.9552 178.2409 -1.9128 0.1963 -179.9574 156.1273 -24.4393 -82.5595 96.8739 33.8196 -146.747 176.2772 -3.1519 -5.8149 174.756 1.2307 -179.7493 -176.6869 2.3331 -179.2365 0.5216 -0.68 179.0781 -1.8642 178.3849 179.4367 -0.3143 -1.074 179.3267 179.0836 -0.5157 0.3606 179.9571 -178.625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.2198999999997 AuxInfo=1/0/N:29,28,27,25,26,24,20,21,22,23,19,18,17,16,15,13,14,11,9,12,10,7,8,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,23.1,24.1/rA:43OOOOOO1OO1CCCCC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s3s9;s1s9;s2s4;s10;s6s11;s12;s13s14;s5s12;s4s13;s3s15;s17;s15;s7s16;s8s20s21;s18;s19;s22s24;s21;s25s27;s5;s9;s11;s17;s20;s20;s24;s25;s26;s27;s28;s29;s29;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.188069 0.000000 3.658332 2.366282 0.000000 4.729499 2.360275 3.537675 0.000000 5.850867 2.900329 4.555860 3.660488 0.000000 3.456527 5.472399 4.578348 6.018335 8.365323 0.000000 5.001449 6.043579 5.515573 5.495752 8.725993 2.692130 0.000000 8.614523 5.474346 6.018590 4.537628 3.971243 9.981171 9.556872 0.000000 1.451174 2.420223 2.324086 4.252001 5.096460 3.722409 5.283432 7.657910 0.000000 2.529713 1.432619 1.465757 2.846906 4.243195 4.155023 4.970331 6.289206 1.524349 0.000000 1.462731 3.745105 3.224888 5.122092 6.549190 2.374892 4.416232 8.861588 1.511726 2.581954 0.000000 4.504542 1.440259 2.852361 1.464995 2.459162 6.304294 6.363095 4.135308 3.722650 2.383092 4.924526 0.000000 2.981801 2.395719 2.428895 2.421728 5.088310 3.620619 3.685632 6.518162 2.569050 1.503222 2.923184 2.794163 0.000000 2.498515 4.253967 3.541673 4.920609 7.149132 1.219630 2.924198 8.898772 2.625748 2.956542 1.519053 5.120738 2.509788 0.000000 5.257573 2.394995 2.425160 2.427808 3.034752 6.552028 6.696448 3.615053 4.155791 2.787848 5.305588 1.493824 3.303404 5.445679 0.000000 3.023885 3.685618 3.264524 3.705786 6.476374 2.357613 2.430808 7.825459 2.982621 2.546057 2.560903 4.210837 1.416794 1.470047 4.605639 0.000000 5.496491 2.459616 4.278822 2.371824 1.429926 7.707012 7.692881 3.682782 4.875403 3.755990 6.180341 1.556371 4.207400 6.505889 2.566515 5.608047 0.000000 4.114177 2.704904 3.276082 1.379766 4.809646 4.782299 4.119928 5.702946 3.782179 2.484690 4.279700 2.422319 1.385936 3.771022 3.099683 2.428175 3.640398 0.000000 4.879945 2.709890 1.380017 3.309357 4.058509 5.773181 6.291572 4.786723 3.585151 2.429708 4.581814 2.496780 3.133145 4.755368 1.400107 4.182966 3.794396 3.448955 0.000000 6.869922 3.780873 5.153112 2.888785 2.340060 8.713689 8.364207 2.371867 6.177045 4.888129 7.417861 2.505569 5.108752 7.554811 2.924860 6.490194 1.530353 4.254550 4.321043 0.000000 6.649979 3.672806 3.692650 3.260030 3.276032 7.851639 7.792342 2.371324 5.539721 4.190386 6.695493 2.525934 4.593670 6.782734 1.402590 5.868078 2.951586 4.142239 2.418809 2.594109 0.000000 4.248010 4.782127 4.450612 4.149534 7.398106 2.864640 1.351704 8.275626 4.373560 3.809630 3.843863 5.024431 2.416264 2.503080 5.420280 1.402963 6.345676 2.771700 5.144111 7.020638 6.529299 0.000000 7.407173 4.265845 4.938484 3.448909 3.019340 8.880777 8.578229 1.210368 6.471942 5.108831 7.688182 2.928393 5.387784 7.770051 2.515277 6.730743 2.590885 4.639160 3.796822 1.518411 1.503733 7.269397 0.000000 5.098827 4.113284 4.516630 2.378247 6.025164 5.075934 3.611383 6.353242 4.985925 3.815614 5.178109 3.706556 2.455887 4.310737 4.277218 2.847261 4.730591 1.425064 4.631561 5.062945 5.094828 2.428410 5.439668 0.000000 6.026529 4.090268 2.371097 4.555856 5.056839 6.475805 7.047439 5.072561 4.657621 3.704965 5.495833 3.805608 4.327345 5.614925 2.452536 5.165096 4.955519 4.648523 1.405908 5.221809 2.829283 6.032826 4.332351 5.663041 0.000000 5.152165 4.957949 4.977455 3.634255 7.205355 4.293653 2.344107 7.619709 5.214769 4.315569 5.000541 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3.502978 7.153255 5.372522 5.308322 8.400551 7.555111 4.694526 8.618508 6.202074 6.086435 5.927531 8.124910 7.480384 7.075907 2.605722 0.000000 5.408273 2.695289 4.899380 2.577354 2.127922 7.889529 7.841431 4.588595 5.022063 4.053592 6.287614 2.161862 4.387762 6.628874 3.478073 5.750287 1.110213 3.797048 4.625564 2.195464 3.981047 6.494632 3.527754 4.828639 5.872000 6.090020 5.377859 6.175763 2.598549 5.251877 7.232895 0.000000 6.994108 4.126960 5.534597 2.496522 3.361046 8.606853 7.948259 2.880924 6.437555 5.076467 7.522135 2.785432 4.927966 7.438718 3.371249 6.232100 2.170245 3.832405 4.750856 1.106296 3.132634 6.595852 2.143984 4.398764 5.682216 5.794461 4.408660 5.529592 4.556043 6.846945 8.553799 2.467134 0.000000 7.728370 4.626829 6.166635 3.848201 2.592251 9.777381 9.452318 2.595354 7.059543 5.840680 8.347427 3.463694 6.103068 8.539862 3.924057 7.500495 2.173088 5.250447 5.307992 1.102118 3.439643 8.080535 2.148218 6.046847 6.130843 7.429368 4.602921 5.829060 3.816374 7.208154 9.295462 2.576343 1.785672 0.000000 5.987886 4.785322 5.415555 2.614255 6.286892 6.167304 4.578474 6.060999 5.895047 4.692757 6.195953 4.081867 3.429006 5.375291 4.630291 3.925757 4.885065 2.171669 5.248351 4.825367 5.156663 3.445495 5.240697 1.094026 6.207542 2.175401 6.118146 6.579359 7.077652 6.817991 7.265344 4.852567 3.988857 5.740034 0.000000 6.213335 4.773317 2.609310 5.460889 5.880292 6.169944 6.937576 6.185202 4.806277 4.089128 5.350106 4.700936 4.689348 5.412594 3.438776 5.203602 5.872608 5.281560 2.166748 6.290948 3.930457 6.122221 5.429876 6.217543 1.094027 6.575946 3.453334 2.193729 6.515118 4.830727 5.774688 6.766068 6.722538 7.193039 6.883161 0.000000 6.087680 6.116363 6.087093 4.596649 8.293895 4.931672 2.614418 8.284299 6.251209 5.441460 5.927310 5.864828 3.931600 4.656592 6.227616 3.448584 6.996407 3.448387 6.320527 7.180263 6.983043 2.167642 7.431217 2.179369 7.115402 1.093122 7.699295 7.752302 8.896274 7.318720 6.835275 6.959710 6.451718 8.161679 2.531219 7.455369 0.000000 8.689596 5.824089 5.321450 5.307379 4.938421 9.405788 9.235506 2.530065 7.449020 6.134115 8.453415 4.703464 6.440297 8.402698 3.434432 7.519081 4.913270 6.021319 3.911891 4.219658 2.160680 8.085627 2.702146 6.748094 3.453893 7.729436 1.094080 2.194470 6.271398 7.539529 9.218988 5.986933 4.720299 4.740973 6.742458 4.373991 8.430671 0.000000 8.290891 6.083322 4.577132 6.143981 6.112864 8.402607 8.648648 4.947011 6.901480 5.858433 7.643389 5.432759 6.291176 7.593970 3.920740 7.044000 6.184196 6.370122 3.424336 6.020543 3.439533 7.723129 4.697677 7.151196 2.169525 7.768267 2.176928 1.094820 7.134950 6.918167 8.193236 7.249068 6.505803 6.746971 7.481428 2.522730 8.516065 2.535547 0.000000 5.751519 3.488298 5.622923 4.671114 2.133993 8.838897 9.390178 5.919889 5.341952 4.910163 6.768499 3.703609 5.798746 7.570630 4.730178 7.088866 2.708927 5.680169 5.560261 3.922190 5.264861 8.116501 4.970773 6.895143 6.703292 8.014905 6.465772 7.094436 1.109378 5.106717 7.477300 2.370567 4.596144 3.872739 7.096941 7.456892 8.973629 7.068822 8.094414 0.000000 4.637322 2.435985 4.144998 4.387848 2.140529 7.601121 8.497423 6.005037 3.919787 3.645116 5.407584 3.109509 4.856309 6.348395 3.845433 6.074421 2.844909 5.116853 4.281174 4.277441 4.671989 7.286524 4.913151 6.490897 5.385126 7.448452 5.707726 6.008948 1.103874 3.500815 6.024549 2.970576 5.013573 4.600094 6.934247 5.984785 8.495448 6.491782 6.979064 1.806043 0.000000 6.444372 4.019694 5.542594 5.512830 2.056548 9.357735 10.162010 5.771747 5.682747 5.289856 7.179168 4.201421 6.449483 8.099806 4.694939 7.745989 3.362688 6.501672 5.325730 4.391281 5.041619 8.902657 4.950176 7.828802 6.188855 8.922148 5.953956 6.468471 1.101007 5.177929 7.758028 3.595366 5.335845 4.309514 8.101618 6.880064 9.934609 6.494432 7.340944 1.805645 1.809529 0.000000 4.597433 6.172581 5.348092 6.040564 9.008923 1.685262 1.025116 10.006592 4.884492 4.903539 3.780367 6.657391 3.877767 2.324687 6.851695 2.459652 8.091398 4.645351 6.251893 8.810468 8.009325 1.952118 8.944908 4.398841 6.919547 3.252178 8.536327 8.041068 9.213656 5.876324 4.240393 8.137356 8.463496 9.861202 5.376524 6.764419 3.610666 9.506044 8.699158 9.472675 8.433401 10.149052 0.000000 0.3108766 0.1324608 0.1258223 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= 307 307 307 308 308 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 20503 NPrTT= 107604 LenC2= 17772 LenP2D= 56142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.72D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 306 306 306 308 308 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1408.22331649200 -1408.23490912439 -0.011592632394 -1406.24006337724 1.994845747153 -1408.42143729345 -2.181373916212 -1408.51639781764 -0.094960524183 -1408.37813167130 0.138266146333 -1408.60367680436 -0.225545133055 -1408.62140540370 -0.017728599341 -1408.62164944466 -0.000244040963 -1408.62175498171 -0.000105537050 -1408.62176420875 -0.000009227037 -1408.62192811136 -0.000163902612 -1408.62187016477 0.000057946590 -1408.62195008344 -0.000079918674 -1408.62194970293 0.000000380517 -1408.62195108853 -0.000001385604 -1408.62195135639 -0.000000267854 -1408.62195136253 -0.000000006144 -1408.62195136384 -0.000000001310 -1408.62195136400 -0.000000000158 -1408.62195136405 -0.000000000056 -1408.62195136 21 1.403754125924e+03 -9.134842684544e+03 3.401831459315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 939524096 MDV= 939316355 LenX= 939316355 LenY= 939214790 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. -2.36753369e-01 2.44216238e-01 5.23554892e-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 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002179534 -0.039826153 0.005477683 0.004233681 -0.016172521 0.021358662 -0.013884783 0.016293884 0.012301972 0.013132672 -0.011587620 -0.015489499 0.011017357 0.006316293 -0.001929344 -0.082259149 0.026776576 -0.006140962 -0.036294285 0.011657853 0.008394846 0.064183391 0.016531214 -0.041563701 0.006048147 0.006743491 -0.007487664 -0.008781792 0.002130061 0.002574191 -0.005400624 0.018940471 -0.002746083 0.003869619 -0.010420236 -0.005073345 -0.002827805 -0.002761883 0.006670824 0.073176957 -0.020607128 0.004916242 0.001191664 0.001318760 0.002339231 0.008550057 0.002680069 0.011580523 -0.000655514 0.009220572 -0.004992557 -0.003737904 -0.001918116 -0.011819466 0.002273578 0.004817161 -0.001858712 0.000172124 -0.020768883 -0.008179959 0.003777350 -0.010726604 -0.002329526 0.003683039 -0.006526930 -0.017088002 -0.055887743 -0.009030685 0.036100117 0.014428176 -0.002794448 0.006787192 -0.004637951 -0.002872023 0.002870352 -0.015906239 0.005039849 0.001194307 0.008857170 0.011060764 -0.005125939 0.009816813 0.009342366 -0.005392009 0.005044612 0.009428818 0.010809014 -0.000742450 0.003695452 -0.001167535 0.001398981 0.002599975 -0.001366990 -0.002618413 0.002913514 -0.002722712 0.000536708 0.003946623 0.002813783 -0.006200692 0.004912984 -0.000231511 0.000884192 -0.000250111 -0.000521406 -0.002432664 0.001432920 0.001527783 -0.000953804 0.000528093 0.000279126 0.000782141 -0.001519244 -0.000287225 0.000339373 0.002053836 -0.000155922 -0.001819784 -0.010136246 0.002355659 -0.001685084 -0.002499282 0.004584387 -0.001336880 -0.003596377 0.007770737 0.012845292 -0.006367110 -0.009036563 0.082259149 0.016090896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1408.64812292115 -1408.64812951777 -0.000006596624 -1408.64812915565 0.000000362122 -1408.64812957011 -0.000000414460 -1408.64812957755 -0.000000007444 -1408.64812957986 -0.000000002302 -1408.64812958016 -0.000000000301 -1408.64812958029 -0.000000000130 -1408.64812958023 0.000000000053 -1408.64812958 9 1.402354476466e+03 -9.080196884457e+03 3.375333157091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 939524096 MDV= 939316355 LenX= 939316355 LenY= 939214790 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13280 0.85883 0.98629 0.96729 0.99969 0.92726 1.36160 0.26884 0.27255 0.47161 1.13242 0.85917 0.94452 0.96040 1.05613 1.21782 1.13028 0.25136 0.36302 0.31276 1.13240 0.85922 0.94755 0.92822 1.12104 1.05551 1.23564 0.31302 0.24991 0.39696 1.13238 0.85923 0.94531 0.93091 1.02426 1.24854 1.14381 0.23565 0.40938 0.32080 1.13238 0.85937 0.94295 0.92445 1.19059 1.27306 0.94768 0.41139 0.43629 0.15592 1.13252 0.85918 0.96785 0.89698 1.04063 1.00892 1.31804 0.24183 0.36682 0.46172 1.13230 0.85942 0.94885 0.89919 1.03382 1.22055 1.20189 0.26545 0.44674 0.37826 1.13255 0.85912 0.97768 0.86720 1.04113 1.33582 0.98535 0.26022 0.43821 0.31102 1.17436 0.81390 0.75905 0.58841 0.85988 0.77315 0.95216 0.02509 0.08117 0.19884 1.17455 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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 -0.246771 -0.227900 -0.239465 -0.250276 -0.274073 -0.294480 -0.386476 -0.208314 -0.226017 0.064879 -0.195230 0.095626 0.293668 0.179514 0.243769 0.027100 -0.148006 0.220040 0.230674 -0.544239 0.187947 0.105353 0.046137 -0.352748 -0.379530 -0.336547 -0.400559 -0.199938 -0.507576 0.277691 0.274211 0.241304 0.269372 0.273964 0.262571 0.260143 0.269469 0.284024 0.241836 0.204884 0.241070 0.233492 0.389405 0.00000 7.99475933e-02 1.69687180e-01 6.02543484e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2032 0.4313 1.5315 1.6040 -200.2836 -152.9844 -157.0306 -3.0108 8.4361 4.4757 -30.1841 17.1152 13.0689 -3.0108 8.4361 4.4757 -85.2665 68.5797 40.9580 38.9030 5.2694 65.4442 -38.1023 -4.9506 -5.5610 -26.5573 -8953.6916 -1839.7261 -2219.9016 6.2854 346.2155 7.9987 47.1280 228.7167 142.0091 -1528.4945 -1814.6651 -742.3609 6.1911 50.3761 -60.6069 0 -1408.6481296 4.565E-9 2.513E-5 -22.4411481,12.7247076,9.7164405,-2.2384233,6.2720608,3.3275547 C01[X(C21H14O8)] 0.0799476 0.1696872 0.6025435 @ -0.000046774 0.000003450 -0.000009656 0.000027394 -0.000011955 -0.000016908 0.000026963 0.000013456 -0.000025395 -0.000030772 -0.000006415 -0.000014461 -0.000027583 -0.000002077 -0.000029294 0.000046961 -0.000021030 0.000012137 0.000016177 -0.000000434 -0.000000683 0.000032710 0.000003546 -0.000030756 0.000100907 0.000060302 0.000016365 -0.000058329 -0.000030837 -0.000014192 -0.000000600 -0.000053194 0.000006204 0.000002938 0.000059678 0.000022156 0.000038418 -0.000004016 0.000019197 -0.000043010 0.000006288 -0.000016561 -0.000051433 -0.000027516 0.000012064 -0.000049078 0.000011446 -0.000026420 0.000022032 -0.000021628 0.000046008 0.000028640 -0.000004467 0.000007054 -0.000004845 -0.000014413 0.000017832 0.000023963 -0.000002195 -0.000057474 0.000064047 -0.000003645 -0.000035000 0.000005100 0.000005143 0.000032108 -0.000082825 0.000027211 0.000061763 0.000017182 0.000000529 -0.000000516 -0.000010632 0.000013978 0.000013325 -0.000033449 0.000009090 -0.000001398 -0.000010294 0.000014963 0.000011952 -0.000000638 -0.000015670 0.000001373 -0.000004885 -0.000028909 -0.000000853 -0.000022934 -0.000018337 0.000003508 0.000004524 -0.000004056 0.000004947 -0.000004401 0.000011382 -0.000005961 -0.000000395 0.000001131 0.000004034 0.000001043 0.000010478 0.000003806 -0.000008124 0.000003509 -0.000003539 0.000005313 -0.000000426 0.000001953 0.000009460 -0.000002224 -0.000001411 -0.000002188 -0.000001448 -0.000002120 -0.000003597 0.000004550 0.000006953 0.000005516 0.000012389 -0.000008084 -0.000000729 0.000006785 -0.000005655 0.000003064 0.000002996 -0.000008538 0.000015164 -0.000007408 0.000010137 380.2198999999997 AuxInfo=1/0/N:29,28,27,25,26,24,20,21,22,23,19,18,17,16,15,13,14,11,9,12,10,7,8,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,23.1,24.1/rA:43OOOOOO1OO1CCCCC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s3s9;s1s9;s2s4;s10;s6s11;s12;s13s14;s5s12;s4s13;s3s15;s17;s15;s7s16;s8s20s21;s18;s19;s22s24;s21;s25s27;s5;s9;s11;s17;s20;s20;s24;s25;s26;s27;s28;s29;s29;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000196955 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H14O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 380.2198999999997 0 1 AuxInfo=1/0/N:29,28,27,25,26,24,20,21,22,23,19,18,17,16,15,13,14,11,9,12,10,7,8,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,23.1,24.1/rA:43OOOOOO1OO1CCCCC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s3s9;s1s9;s2s4;s10;s6s11;s12;s13s14;s5s12;s4s13;s3s15;s17;s15;s7s16;s8s20s21;s18;s19;s22s24;s21;s25s27;s5;s9;s11;s17;s20;s20;s24;s25;s26;s27;s28;s29;s29;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17670.inp" -scrdir="/scratch/" chk=000196955-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000196955 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000057 0.022262 0.006873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.365024e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2893.8611188421 318 752 318 102 102 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 43 43 43 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 0 380.2198999999997 AuxInfo=1/0/N:29,28,27,25,26,24,20,21,22,23,19,18,17,16,15,13,14,11,9,12,10,7,8,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,23.1,24.1/rA:43OOOOOO1OO1CCCCC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s3s9;s1s9;s2s4;s10;s6s11;s12;s13s14;s5s12;s4s13;s3s15;s17;s15;s7s16;s8s20s21;s18;s19;s22s24;s21;s25s27;s5;s9;s11;s17;s20;s20;s24;s25;s26;s27;s28;s29;s29;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.241370 0.000000 3.719810 2.432634 0.000000 4.752460 2.428165 3.674670 0.000000 6.032314 2.958665 4.556080 3.731569 0.000000 3.525629 5.582238 4.601369 6.122578 8.502475 0.000000 4.968841 6.143132 5.520231 5.614640 8.862886 2.594874 0.000000 8.731271 5.576755 6.122788 4.572830 3.980092 10.032337 9.582303 0.000000 1.487367 2.436898 2.341444 4.282548 5.194123 3.762899 5.244111 7.758230 0.000000 2.566541 1.465708 1.503010 2.907545 4.293135 4.219963 4.998597 6.361109 1.515624 0.000000 1.532506 3.778111 3.192348 5.161500 6.644349 2.413964 4.355571 8.916854 1.501389 2.576060 0.000000 4.549163 1.470158 2.913844 1.502073 2.490713 6.375503 6.433126 4.202330 3.740358 2.397061 4.938702 0.000000 2.981540 2.439627 2.475537 2.457438 5.146017 3.693389 3.741750 6.531717 2.547416 1.511124 2.918231 2.792323 0.000000 2.528367 4.294469 3.499940 4.961636 7.220571 1.288298 2.878816 8.898637 2.599037 2.948802 1.502687 5.123370 2.514099 0.000000 5.310392 2.446180 2.463594 2.474581 3.010158 6.556148 6.673753 3.684571 4.183797 2.792061 5.289416 1.512435 3.263533 5.387067 0.000000 3.031022 3.740612 3.254670 3.752369 6.550188 2.408404 2.454235 7.812847 2.953311 2.547026 2.542233 4.217512 1.427614 1.461568 4.541058 0.000000 5.581186 2.470115 4.298544 2.403435 1.456966 7.812449 7.820811 3.714031 4.906142 3.770603 6.222574 1.546064 4.231765 6.543075 2.543928 5.654713 0.000000 4.106404 2.771957 3.375725 1.407986 4.890518 4.853841 4.208654 5.717105 3.780426 2.522132 4.287284 2.443424 1.400589 3.783572 3.092063 2.447799 3.689108 0.000000 4.952983 2.778025 1.410842 3.400466 4.022273 5.768547 6.248003 4.856185 3.630297 2.452469 4.564234 2.534955 3.120459 4.691106 1.410983 4.119849 3.781385 3.482752 0.000000 6.914996 3.805102 5.205351 2.836193 2.400053 8.755335 8.405041 2.431815 6.203505 4.896244 7.428900 2.499404 5.076255 7.534876 2.940051 6.463337 1.538114 4.217658 4.346910 0.000000 6.721891 3.736323 3.749195 3.271201 3.235194 7.844967 7.742823 2.413030 5.595104 4.211829 6.694715 2.544242 4.549758 6.721184 1.420648 5.790449 2.920143 4.108981 2.444939 2.599205 0.000000 4.249577 4.890055 4.495069 4.241205 7.530574 2.864044 1.374419 8.286179 4.371008 3.858065 3.833406 5.086086 2.472640 2.496910 5.399909 1.433700 6.456943 2.834577 5.123556 7.035831 6.477943 0.000000 7.471596 4.316856 4.995333 3.431642 3.006692 8.892951 8.567299 1.263050 6.519089 5.127907 7.694862 2.941174 5.349999 7.726133 2.534601 6.674332 2.574503 4.602995 3.822408 1.531600 1.501119 7.243376 0.000000 5.044290 4.180267 4.592465 2.419136 6.132926 5.090814 3.688351 6.368319 4.951556 3.833531 5.144199 3.743881 2.449712 4.283213 4.268855 2.832063 4.819030 1.422116 4.645776 5.051411 5.053576 2.447227 5.410343 0.000000 6.127462 4.166670 2.409734 4.634172 4.987637 6.452903 6.957436 5.107955 4.738321 3.745048 5.495872 3.838794 4.316549 5.545532 2.456741 5.087169 4.925471 4.670005 1.410999 5.233582 2.836669 5.976043 4.336404 5.653773 0.000000 5.111085 5.051503 5.039224 3.710033 7.336280 4.283054 2.406160 7.630157 5.189625 4.348827 4.967980 4.882768 2.838680 3.791073 5.276505 2.466445 6.091917 2.448592 5.336329 6.416070 6.150618 1.422292 6.681783 1.400559 6.220700 0.000000 7.632275 4.859756 4.227702 4.532422 4.380064 8.360059 8.319613 2.868120 6.373854 5.074883 7.364234 3.841188 5.436360 7.342402 2.453787 6.510481 4.297616 5.146467 2.818132 3.897007 1.414844 7.164626 2.523157 5.983278 2.453254 6.922505 0.000000 7.372873 5.025191 3.704068 5.083412 5.131212 7.738277 7.959632 4.278596 6.012341 4.882845 6.846368 4.337960 5.333658 6.829349 2.825960 6.203936 5.124207 5.372249 2.433831 5.042060 2.446745 6.936804 3.818943 6.237770 1.411983 6.946363 1.411802 0.000000 5.594684 3.063579 4.882842 4.509433 1.472071 8.506859 9.182659 5.446499 4.914084 4.425147 6.400815 3.272692 5.483897 7.232655 4.018374 6.797167 2.474205 5.485267 4.738940 3.724289 4.546821 7.909109 4.470278 6.796821 5.783684 7.892217 5.633449 6.169401 0.000000 2.197228 2.734714 2.616829 4.939453 5.049349 4.617585 6.295035 7.929079 1.095506 2.208993 2.257420 4.098535 3.518779 3.557487 4.433803 4.018741 5.074594 4.663746 3.826988 6.444666 5.777210 5.446247 6.715042 5.923514 4.817837 6.247505 6.482519 6.074742 4.574770 0.000000 2.226802 4.684736 3.900028 6.229756 7.437498 2.630446 4.986286 9.830476 2.263725 3.530899 1.094093 5.907347 3.992098 2.212075 6.166158 3.502978 7.153255 5.372522 5.308322 8.400551 7.555111 4.694526 8.618507 6.202074 6.086435 5.927531 8.124910 7.480384 7.075906 2.605722 0.000000 5.408274 2.695289 4.899380 2.577354 2.127922 7.889529 7.841431 4.588595 5.022063 4.053593 6.287614 2.161862 4.387762 6.628874 3.478073 5.750287 1.110213 3.797048 4.625564 2.195464 3.981047 6.494632 3.527754 4.828640 5.872000 6.090020 5.377859 6.175762 2.598548 5.251878 7.232895 0.000000 6.994108 4.126961 5.534596 2.496522 3.361046 8.606853 7.948259 2.880924 6.437556 5.076467 7.522134 2.785432 4.927966 7.438717 3.371249 6.232100 2.170246 3.832404 4.750856 1.106296 3.132634 6.595852 2.143984 4.398763 5.682216 5.794461 4.408660 5.529591 4.556043 6.846945 8.553799 2.467134 0.000000 7.728370 4.626830 6.166634 3.848201 2.592251 9.777380 9.452317 2.595353 7.059543 5.840680 8.347427 3.463693 6.103068 8.539862 3.924057 7.500494 2.173088 5.250446 5.307992 1.102118 3.439642 8.080535 2.148218 6.046847 6.130843 7.429368 4.602921 5.829059 3.816374 7.208154 9.295462 2.576343 1.785672 0.000000 5.987886 4.785322 5.415555 2.614255 6.286892 6.167304 4.578474 6.061000 5.895047 4.692757 6.195952 4.081867 3.429006 5.375291 4.630291 3.925757 4.885065 2.171668 5.248351 4.825367 5.156664 3.445495 5.240697 1.094026 6.207542 2.175401 6.118146 6.579358 7.077651 6.817991 7.265344 4.852567 3.988857 5.740033 0.000000 6.213334 4.773317 2.609310 5.460889 5.880292 6.169943 6.937576 6.185203 4.806276 4.089127 5.350105 4.700936 4.689348 5.412594 3.438776 5.203602 5.872608 5.281560 2.166748 6.290949 3.930457 6.122221 5.429876 6.217543 1.094027 6.575946 3.453334 2.193730 6.515118 4.830727 5.774687 6.766068 6.722538 7.193039 6.883161 0.000000 6.087680 6.116363 6.087093 4.596650 8.293896 4.931672 2.614418 8.284300 6.251209 5.441461 5.927310 5.864829 3.931600 4.656592 6.227616 3.448584 6.996408 3.448388 6.320527 7.180263 6.983044 2.167642 7.431217 2.179370 7.115402 1.093122 7.699295 7.752302 8.896274 7.318721 6.835275 6.959711 6.451718 8.161680 2.531220 7.455369 0.000000 8.689596 5.824090 5.321450 5.307380 4.938421 9.405789 9.235507 2.530065 7.449020 6.134115 8.453415 4.703464 6.440298 8.402698 3.434432 7.519081 4.913270 6.021319 3.911891 4.219659 2.160680 8.085627 2.702146 6.748095 3.453894 7.729437 1.094081 2.194470 6.271398 7.539529 9.218988 5.986933 4.720299 4.740973 6.742458 4.373992 8.430672 0.000000 8.290891 6.083322 4.577132 6.143981 6.112865 8.402606 8.648648 4.947012 6.901479 5.858433 7.643389 5.432759 6.291176 7.593970 3.920741 7.044000 6.184197 6.370122 3.424336 6.020544 3.439533 7.723129 4.697677 7.151196 2.169525 7.768268 2.176928 1.094821 7.134950 6.918167 8.193236 7.249068 6.505803 6.746972 7.481429 2.522730 8.516065 2.535548 0.000000 5.751519 3.488298 5.622922 4.671114 2.133993 8.838896 9.390178 5.919889 5.341952 4.910163 6.768499 3.703609 5.798746 7.570630 4.730178 7.088865 2.708927 5.680168 5.560261 3.922191 5.264862 8.116501 4.970774 6.895144 6.703292 8.014906 6.465772 7.094436 1.109378 5.106717 7.477300 2.370567 4.596145 3.872740 7.096941 7.456892 8.973630 7.068823 8.094414 0.000000 4.637322 2.435985 4.144997 4.387848 2.140530 7.601121 8.497423 6.005037 3.919787 3.645115 5.407584 3.109509 4.856308 6.348394 3.845432 6.074421 2.844909 5.116853 4.281174 4.277442 4.671989 7.286524 4.913151 6.490897 5.385126 7.448452 5.707726 6.008947 1.103875 3.500815 6.024549 2.970576 5.013573 4.600094 6.934247 5.984784 8.495448 6.491782 6.979064 1.806043 0.000000 6.444372 4.019694 5.542594 5.512830 2.056548 9.357735 10.162010 5.771747 5.682747 5.289856 7.179168 4.201421 6.449483 8.099805 4.694938 7.745988 3.362688 6.501672 5.325730 4.391281 5.041619 8.902656 4.950176 7.828802 6.188855 8.922148 5.953956 6.468471 1.101008 5.177929 7.758028 3.595366 5.335845 4.309514 8.101618 6.880064 9.934610 6.494432 7.340944 1.805644 1.809529 0.000000 4.597433 6.172581 5.348092 6.040564 9.008923 1.685263 1.025115 10.006592 4.884491 4.903539 3.780367 6.657391 3.877767 2.324688 6.851695 2.459652 8.091397 4.645352 6.251893 8.810468 8.009326 1.952118 8.944908 4.398841 6.919546 3.252178 8.536326 8.041068 9.213656 5.876325 4.240394 8.137356 8.463496 9.861202 5.376524 6.764419 3.610665 9.506044 8.699158 9.472675 8.433401 10.149052 0.000000 C21H14O8 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 0 380.2198999999997 AuxInfo=1/0/N:29,28,27,25,26,24,20,21,22,23,19,18,17,16,15,13,14,11,9,12,10,7,8,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,23.1,24.1/rA:43OOOOOO1OO1CCCCC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s3s9;s1s9;s2s4;s10;s6s11;s12;s13s14;s5s12;s4s13;s3s15;s17;s15;s7s16;s8s20s21;s18;s19;s22s24;s21;s25s27;s5;s9;s11;s17;s20;s20;s24;s25;s26;s27;s28;s29;s29;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3108766 0.1324608 0.1258223 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= 20503 NPrTT= 107604 LenC2= 17772 LenP2D= 56142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.72D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 305 305 305 305 305 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1408.25814057748 -1408.25176172424 0.006378853234 -1406.76070507672 1.491056647522 -1408.45217056354 -1.691465486818 -1408.57891249794 -0.126741934398 -1408.63582130119 -0.056908803258 -1408.64599996929 -0.010178668097 -1408.64738764632 -0.001387677032 -1408.64770769509 -0.000320048769 -1408.64780154080 -0.000093845708 -1408.64791358169 -0.000112040887 -1408.64802266208 -0.000109080393 -1408.64805157620 -0.000028914121 -1408.64805692077 -0.000005344567 -1408.64809575113 -0.000038830362 -1408.64810707687 -0.000011325743 -1408.64810337887 0.000003698005 -1408.64810742102 -0.000004042153 -1408.64810757307 -0.000000152044 -1408.64810757581 -0.000000002748 -1408.64810757595 -0.000000000138 -1408.64810757603 -0.000000000076 -1408.64810757603 -0.000000000003 -1408.64810758 23 1.402354575320e+03 -9.080197270089e+03 3.375333468351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326344 IEndB= 326344 NGot= 402653184 MDV= 402444923 LenX= 402444923 LenY= 402343358 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652432 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 6.80D+02 1.23D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.58D+02 1.96D+00. 129 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.46D+00 8.09D-02. 129 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.90D-03 3.27D-03. 119 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 5.96D-07 4.90D-05. 26 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 6.13D-11 5.98D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 1.90D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 664 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.581 11.056 215.142 17.532 14.218 218.149 606.351 50.433 435.648 101.731 63.762 470.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12670.700S 2017-10-30T23:51:28.000+01:00 -18.82753 -18.82708 -18.82495 -18.81902 -18.80332 -18.79584 -18.78110 -18.76355 -10.06293 -10.05152 -10.02548 -10.00355 -10.00178 -10.00091 -9.99783 -9.99628 -9.99592 -9.98434 -9.95700 -9.95393 -9.94773 -9.94747 -9.94282 -9.94137 -9.93950 -9.93568 -9.93489 -9.92620 -9.91935 -1.04873 -1.01313 -1.00135 -0.99857 -0.97249 -0.96367 -0.95982 -0.94989 -0.83115 -0.81054 -0.76492 -0.75862 -0.73206 -0.71221 -0.70485 -0.68463 -0.67561 -0.66371 -0.63376 -0.62361 -0.60676 -0.60086 -0.58950 -0.56922 -0.54541 -0.53624 -0.51967 -0.51354 -0.50593 -0.49712 -0.48772 -0.48458 -0.47335 -0.45902 -0.45668 -0.44152 -0.43411 -0.42730 -0.42455 -0.42186 -0.41134 -0.40698 -0.40458 -0.40032 -0.39204 -0.39027 -0.38418 -0.37973 -0.37681 -0.37167 -0.36463 -0.36299 -0.36205 -0.35322 -0.35248 -0.33909 -0.33318 -0.32911 -0.32548 -0.31927 -0.31343 -0.30421 -0.28908 -0.28040 -0.27766 -0.26685 -0.26298 -0.25397 -0.24182 -0.22834 -0.22487 -0.21327 -0.21141 -0.13556 -0.11101 -0.07538 -0.06035 -0.04604 -0.01836 -0.01144 0.01811 0.02490 0.03530 0.05178 0.05696 0.06808 0.07110 0.07489 0.08531 0.09130 0.10317 0.10352 0.11190 0.11694 0.12170 0.12370 0.12544 0.12924 0.12961 0.13635 0.13778 0.14250 0.15139 0.15676 0.15792 0.16550 0.17148 0.17618 0.17748 0.18321 0.19245 0.19694 0.20126 0.20411 0.20837 0.21324 0.21778 0.22891 0.23707 0.24056 0.24461 0.25082 0.25571 0.25840 0.26093 0.26730 0.27457 0.27829 0.28093 0.28641 0.29131 0.29580 0.30220 0.30592 0.30985 0.31554 0.31791 0.32410 0.32829 0.33552 0.34046 0.34440 0.35070 0.35152 0.35630 0.35893 0.36073 0.36503 0.36668 0.36986 0.37700 0.38133 0.38450 0.39153 0.39881 0.40085 0.41164 0.41289 0.41850 0.42357 0.42814 0.44079 0.44650 0.45207 0.46021 0.46468 0.47059 0.47545 0.49213 0.49579 0.50690 0.50995 0.52792 0.53574 0.54440 0.55060 0.55658 0.56920 0.57509 0.59259 0.59637 0.60579 0.61443 0.62160 0.62362 0.64043 0.65118 0.65240 0.66238 0.67562 0.68726 0.69478 0.72357 0.72474 0.73471 0.74890 0.76058 0.76864 0.78138 0.79236 0.80041 0.81801 0.82970 0.84096 0.85501 0.85812 0.88149 0.88384 0.89351 0.90018 0.91724 0.92611 0.93261 0.93927 0.94111 0.94568 0.95027 0.97050 0.98767 1.00100 1.00530 1.01057 1.01774 1.02593 1.03436 1.03967 1.05081 1.07770 1.08146 1.09783 1.10394 1.10969 1.13638 1.14068 1.14537 1.15909 1.16355 1.16703 1.18085 1.19955 1.22175 1.23317 1.25272 1.26670 1.27935 1.31046 1.32716 1.36259 1.38992 1.40111 1.41920 1.45920 1.62318 1.64726 1.68674 1.73618 1.75007 1.79163 1.87866 1.90018 22.24071 22.31658 22.45683 22.48614 22.51689 22.52794 22.54059 22.54603 22.55239 22.56563 22.59309 22.59530 22.61749 22.64385 22.65198 22.66846 22.67968 22.68366 22.71117 22.77480 22.78344 41.45704 41.50832 41.52114 41.52934 41.54843 41.56587 41.58863 41.58965 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 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.246760 -0.227964 -0.239545 -0.250222 -0.274063 -0.294509 -0.386480 -0.208338 -0.226145 0.064892 -0.195103 0.095514 0.293975 0.179477 0.243530 0.026963 -0.147765 0.219970 0.230800 -0.544401 0.188173 0.105326 0.046185 -0.352667 -0.379535 -0.336561 -0.400570 -0.199935 -0.507619 0.277684 0.274197 0.241236 0.269406 0.273973 0.262554 0.260141 0.269472 0.284009 0.241831 0.204892 0.241080 0.233496 0.389403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.246760 -0.227964 -0.239545 -0.250222 -0.274063 -0.294509 0.002923 -0.208338 0.051539 0.064892 0.079094 0.095514 0.293975 0.179477 0.243530 0.026963 0.093471 0.219970 0.230800 -0.001021 0.188173 0.105326 0.046185 -0.090113 -0.119395 -0.067088 -0.116561 0.041896 0.171849 0.00000 -5.13639006e-02 5.16576590e-01 3.59158021e-01 3.08581129e+02 1.10561463e+01 2.15142192e+02 1.75322949e+01 1.42183111e+01 2.18149388e+02 -7.8857 -0.0002 0.0003 0.0005 2.9705 6.9202 30.9758 51.9426 62.7420 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9465 51.9343 62.7318 67.1565 86.2649 103.9802 121.8240 128.6060 154.8035 175.4578 183.5362 203.1773 226.2230 242.2902 252.8717 300.2559 305.7815 309.4139 327.9084 339.1907 342.0211 357.2091 362.5636 392.2836 420.6169 436.4927 448.3494 465.0908 477.7489 488.0328 494.0443 503.5887 517.3396 531.3810 537.3242 579.2076 583.8637 601.3136 615.0775 617.0268 629.6240 679.8225 694.0269 715.6758 719.8762 744.3063 749.4345 762.8096 771.3873 776.3906 811.3252 821.7056 829.6573 834.0700 839.8078 854.2312 870.7687 886.5486 903.4860 923.6012 927.0843 965.3521 972.3209 982.3271 995.6470 999.3571 1023.6279 1045.1153 1050.1009 1061.7205 1064.9463 1093.5870 1104.9609 1113.7642 1129.4334 1148.3454 1150.9766 1175.4597 1180.6662 1192.1438 1216.0277 1232.5554 1247.9475 1255.1900 1262.6525 1283.1317 1293.8596 1300.6312 1325.0247 1329.1552 1333.7368 1372.7127 1379.3314 1397.3586 1417.3423 1423.1758 1433.7462 1435.5623 1447.0831 1453.8476 1454.0032 1461.4909 1478.7360 1555.9636 1582.7024 1589.5523 1592.0521 1621.3104 1631.4021 2946.8056 2958.3941 2985.5695 3019.1988 3062.6499 3094.0533 3116.8344 3132.9462 3146.4679 3161.8562 3163.5006 3165.6432 3176.6018 3185.6834 7.2266 4.1038 3.6054 7.1559 2.0297 4.3777 7.6400 5.6506 6.0108 2.5238 3.7415 7.6168 6.0189 5.5203 7.0594 5.7221 6.3918 5.5461 6.1715 3.9364 5.9298 4.8254 6.7163 9.9550 7.9539 6.2839 9.0241 5.3167 6.0478 6.0655 7.0341 5.3748 6.9766 4.6805 5.8197 5.2996 5.6289 4.9922 5.5610 6.1511 4.4303 6.9579 5.7247 7.0715 5.9943 6.7783 5.9877 6.9867 4.1628 4.1624 2.2169 3.9172 3.0383 1.8788 4.7536 6.7459 1.0946 8.4763 5.1988 4.2397 1.6114 1.3475 3.8170 3.1868 1.4366 2.1077 2.1837 1.8196 3.8041 2.6400 2.8033 3.5240 2.1437 1.2526 2.0782 1.4326 1.6147 1.2566 1.6545 1.5027 1.9794 2.3079 2.6282 2.6168 3.4093 2.7765 2.3570 1.7613 1.5147 2.6440 1.4452 5.5323 2.5974 10.8367 1.1031 6.2471 1.3785 3.1512 3.3130 1.3624 1.8873 3.1387 1.0546 4.4185 9.2623 6.1292 7.4341 9.3357 6.6073 1.0691 1.0362 1.0837 1.0636 1.0964 1.0981 1.1026 1.0891 1.0873 1.0936 1.0890 1.0922 1.0990 1.0972 0.0041 0.0065 0.0084 0.0190 0.0089 0.0279 0.0668 0.0551 0.0849 0.0458 0.0743 0.1853 0.1815 0.1909 0.2660 0.3039 0.3521 0.3128 0.3910 0.2668 0.4087 0.3628 0.5202 0.9026 0.8291 0.7054 1.0688 0.6776 0.8133 0.8512 1.0116 0.8031 1.1001 0.7787 0.9900 1.0475 1.1306 1.0635 1.2396 1.3798 1.0348 1.8946 1.6246 2.1340 1.8302 2.2125 1.9814 2.3953 1.4594 1.4783 0.8598 1.5583 1.2322 0.7701 1.9753 2.9003 0.4890 3.9252 2.5003 2.1308 0.8160 0.7399 2.1261 1.8118 0.8391 1.2402 1.3481 1.1710 2.4715 1.7533 1.8732 2.4831 1.5421 0.9155 1.5619 1.1130 1.2603 1.0230 1.3588 1.2583 1.7246 2.0657 2.4116 2.4290 3.2025 2.6934 2.3248 1.7555 1.5668 2.7521 1.5147 6.1421 2.9116 12.4671 1.3057 7.4550 1.6695 3.8263 4.0875 1.6967 2.3508 3.9500 1.3586 6.3026 13.6700 9.1244 11.1017 14.4587 10.3608 5.4696 5.3433 5.6913 5.7125 6.0594 6.1934 6.3109 6.2983 6.3426 6.4417 6.4210 6.4487 6.5341 6.5603 0.8223 2.5530 3.1893 0.6749 1.3177 1.4788 0.3029 1.5260 2.0183 2.5420 8.1670 1.2898 0.6751 3.8524 1.4282 1.9236 4.1913 10.6593 0.5522 3.7665 2.4988 3.7315 1.6992 4.6046 8.3696 10.2034 11.5173 0.6158 8.2689 22.0433 1.6108 2.5613 4.7082 5.0241 2.0391 4.2993 17.2428 7.8169 9.6218 10.0701 1.9817 12.4709 0.9716 13.3649 3.7870 4.8665 13.0103 8.4665 7.1735 11.0121 22.6676 12.0888 48.6183 91.7949 104.6302 17.5926 90.6577 75.5060 69.8912 11.5136 2.6005 0.2395 74.9742 71.2757 4.9282 43.6720 65.5461 7.7814 30.7253 92.9930 28.0534 60.7717 36.5989 0.5123 15.3033 13.8882 5.1461 14.7080 34.9624 25.3072 86.0073 247.1310 27.1319 41.1102 85.2457 46.6018 58.6882 28.6356 4.8117 23.7390 39.4753 44.4951 233.3976 4.6310 23.1235 9.0213 8.2650 3.5380 25.4473 67.1705 153.0952 131.3232 9.6076 133.9011 222.0504 34.3018 7.9336 33.5611 38.3942 137.5369 71.8069 30.9486 3.1275 33.7486 5.4328 24.5640 2.8568 7.0914 7.9034 0.6709 0.3344 10.6158 2.2226 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 -0.04 -0.10 -0.01 0.08 -0.05 0.01 0.13 -0.04 -0.02 0.10 -0.07 -0.07 -0.01 0.09 -0.08 -0.08 0.10 -0.13 -0.13 0.16 0.17 -0.19 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