Gaussian 09 GINC-KIMIK2023 CBGUSER 000217345 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 339.22600959999977 0 1 AuxInfo=1/0/N:24,23,9,10,20,18,7,25,21,11,19,14,16,22,17,15,13,12,6,8,26,1,2,3,5,4/E:(22,23,24)/CRV:1.3,2.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46FFFONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s7;s9;s5s10;s8;s12;s12;s13;s14;s15s16;s13;s16;s15;s17;s19;s18;s20s23;s21s22;s1s2s3s22;s6;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s14;s4;s18;s19;s20;s21;s23;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5636.inp" -scrdir="/scratch/" chk=000217345.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 000217345 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 8 39 6 11 35 7 8 27 9 28 29 12 30 10 31 32 11 33 34 36 37 13 14 15 18 16 38 17 20 17 19 21 23 40 22 41 24 42 25 43 25 26 24 44 46 45 1.3432 1.3453 1.3457 1.4451 0.9785 1.494 1.4923 1.0265 1.5443 1.5544 1.1223 1.5334 1.1091 1.1045 1.5158 1.1155 1.5353 1.1077 1.1061 1.54 1.1059 1.1053 1.1105 1.1124 1.4544 1.3611 1.417 1.4214 1.4437 1.0939 1.4575 1.4213 1.415 1.4188 1.4203 1.3804 1.0913 1.386 1.0929 1.3804 1.0918 1.3808 1.0924 1.416 1.5034 1.4135 1.0893 1.089 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 11 5 5 5 7 7 8 6 6 6 9 9 28 4 4 4 6 6 12 7 7 7 10 10 31 9 9 9 11 11 33 5 5 5 10 10 36 8 8 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 13 13 23 16 16 22 15 15 24 17 17 25 19 19 25 18 18 24 20 20 23 21 21 22 1 1 1 2 2 3 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 39 11 35 35 7 8 27 8 27 27 9 28 29 28 29 29 6 12 30 12 30 30 10 31 32 31 32 32 11 33 34 33 34 34 10 36 37 36 37 37 13 14 14 15 18 18 16 38 38 17 20 20 17 19 19 16 21 21 23 40 40 22 41 41 24 42 42 25 43 43 25 26 26 24 44 44 23 46 46 22 45 45 2 3 22 3 22 22 110.3443 110.6527 109.9434 109.1343 112.5429 108.9772 107.657 110.3185 109.0181 108.2014 110.2979 109.1497 110.7436 110.6677 110.2741 105.6105 103.3329 110.0528 106.9701 112.625 111.5488 111.8193 111.5164 109.7335 109.8202 109.737 109.9664 105.9132 110.8717 109.9076 110.0787 110.0815 109.903 105.8802 113.3096 107.9251 108.0452 110.6918 110.1909 106.3983 120.1858 119.317 120.4963 119.3619 121.7095 118.9285 121.4397 120.4236 118.1365 119.8353 119.0287 121.136 119.6877 120.4338 119.8779 119.1771 122.2352 118.5877 121.0087 119.0553 119.9359 120.2329 118.7723 120.9948 121.0158 119.027 119.9571 121.204 119.0656 119.7303 120.2379 118.997 120.7651 120.0607 120.602 119.3373 119.9562 120.6279 119.4158 119.8595 119.7419 120.3986 103.4052 103.3788 116.5771 103.6275 114.1835 114.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 11 11 11 35 35 35 6 6 6 35 35 35 5 5 5 8 8 8 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 28 28 28 29 29 29 4 4 6 6 30 30 7 7 7 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 8 8 14 14 8 8 13 13 12 12 18 18 12 12 15 15 12 12 38 38 13 13 20 20 13 13 17 17 14 14 19 19 14 14 17 17 15 15 16 16 13 13 40 40 16 16 41 41 15 15 42 42 17 17 43 43 19 19 26 26 19 19 19 25 25 25 18 18 44 44 4 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 24 24 24 24 6 12 30 7 8 27 7 8 27 10 36 37 10 36 37 9 28 29 9 28 29 9 28 29 4 12 30 4 12 30 4 12 30 10 31 32 10 31 32 10 31 32 13 14 13 14 13 14 11 33 34 11 33 34 11 33 34 5 36 37 5 36 37 5 36 37 15 18 15 18 16 38 16 38 17 20 17 20 23 40 23 40 17 19 17 19 16 21 16 21 24 42 24 42 15 21 15 21 22 41 22 41 25 43 25 43 24 44 24 44 25 26 25 26 23 46 23 46 22 45 22 45 21 45 21 45 1 2 3 1 2 3 20 46 20 46 -169.8638 -49.3747 72.2981 56.4081 179.1133 -63.7507 -64.2165 58.4888 175.6247 -55.2652 -178.2043 67.122 65.8398 -57.0993 -171.773 -56.0197 -177.809 66.3342 -177.9682 60.2425 -55.6143 63.3502 -58.4391 -174.2959 179.3843 60.6639 -66.0278 -56.5846 -175.305 58.0032 62.5946 -56.1259 177.1824 53.5955 -68.2119 175.7534 174.482 52.6745 -63.3602 -69.0341 169.1584 53.1237 139.4561 -40.8956 -105.8301 73.8182 20.717 -159.6348 -52.4111 69.5207 -174.2334 69.3943 -168.6738 -52.428 -174.4847 -52.5528 63.693 53.5879 174.9856 -67.5991 -68.2422 53.1554 170.5708 175.513 -63.0893 54.3261 179.3888 -0.7378 -0.2553 179.6181 -179.7908 0.0425 -0.1437 179.6896 0.3365 -179.7093 -179.5404 0.4138 179.7338 -0.1466 -0.3923 179.7273 0.4592 -179.794 -179.3779 0.369 -0.026 179.8949 -179.9792 -0.0583 -0.1756 179.7211 179.778 -0.3253 -0.366 179.7102 179.8857 -0.0381 -179.7977 0.1231 -0.0513 179.8695 -179.8561 0.241 0.0652 -179.8376 0.121 -179.8099 -179.9996 0.0694 0.1149 -179.9076 -179.8041 0.1734 -0.0982 179.8673 -179.994 -0.0285 -0.0031 -179.9614 179.8991 -0.0591 -0.0881 179.8699 179.9348 -0.1073 179.9192 -59.4955 59.4402 -0.1034 120.4819 -120.5824 0.1272 -179.8387 -179.9409 0.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 15982 LenP2D= 49732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.42D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00349 0.00465 0.00513 0.00601 0.00613 0.00931 0.01022 0.01433 0.01492 0.01627 0.01689 0.01722 0.01764 0.01812 0.01846 0.01910 0.01980 0.02001 0.02030 0.02040 0.02067 0.02085 0.02113 0.02124 0.02154 0.02192 0.02223 0.02263 0.02827 0.03065 0.03773 0.04021 0.04245 0.04748 0.04876 0.05043 0.05465 0.05548 0.05808 0.06136 0.06307 0.06827 0.07843 0.07910 0.08129 0.08229 0.08355 0.08647 0.08862 0.09328 0.10225 0.11906 0.12217 0.13156 0.14923 0.15659 0.15835 0.15984 0.15999 0.16003 0.16013 0.16065 0.16088 0.16330 0.16886 0.18031 0.18974 0.21238 0.21402 0.22002 0.22408 0.22538 0.22921 0.23711 0.24026 0.24498 0.24664 0.24989 0.25147 0.25258 0.26974 0.27063 0.27277 0.28084 0.28191 0.28420 0.29286 0.29902 0.31256 0.31520 0.32164 0.32361 0.32520 0.32645 0.32784 0.32911 0.33008 0.33055 0.33120 0.33171 0.33420 0.34377 0.34522 0.34596 0.34702 0.34732 0.34827 0.34916 0.35036 0.36081 0.36921 0.37632 0.38869 0.39605 0.39947 0.40491 0.40792 0.41752 0.41901 0.42757 0.42963 0.43247 0.45355 0.47210 0.47315 0.47718 0.48364 0.48761 0.51710 0.52033 0.52417 RFO step: Lambda=-7.85677105D-09. 1 2 3 0.00360520 0.00002405 0.00000000 0.00002268 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.69214 2.66881 2.69414 2.79528 1.87233 2.81232 2.81244 1.95161 2.93243 2.92895 2.09789 2.92837 2.08674 2.10039 2.89215 2.09901 2.92709 2.09750 2.09115 2.93379 2.09767 2.09376 2.08911 2.09439 2.75735 2.61907 2.73544 2.70558 2.71951 2.07163 2.76483 2.70126 2.72163 2.69642 2.70287 2.64377 2.06683 2.64135 2.06866 2.64422 2.06692 2.63972 2.06563 2.69658 2.83113 2.68772 2.06991 2.06956 2.06820 1.89189 1.95546 1.93281 1.92417 1.96700 1.91547 1.86185 1.96474 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2.08911 2.09439 2.75734 2.61908 2.73544 2.70558 2.71950 2.07163 2.76483 2.70126 2.72163 2.69642 2.70289 2.64377 2.06683 2.64133 2.06864 2.64422 2.06692 2.63971 2.06563 2.69660 2.83109 2.68772 2.06991 2.06956 2.06821 1.89192 1.95545 1.93278 1.92413 1.96700 1.91546 1.86184 1.96476 1.88882 1.85963 1.91841 1.91712 1.90333 1.93655 1.91519 1.87247 1.83139 1.93567 1.89282 1.96382 1.89996 1.93612 1.94629 1.90151 1.92177 1.90345 1.92707 1.86154 1.92660 1.91189 1.92870 1.90590 1.92044 1.86932 1.97760 1.88997 1.87537 1.93731 1.90921 1.87038 2.14617 2.05156 2.08543 2.08943 2.12710 2.06665 2.13621 2.07521 2.07171 2.09165 2.07020 2.12132 2.09121 2.09855 2.09341 2.07226 2.15191 2.05902 2.12371 2.08964 2.06984 2.10328 2.08163 2.09827 2.12370 2.09158 2.06791 2.12254 2.09851 2.06213 2.09733 2.11548 2.07038 2.09158 2.09697 2.09464 2.09051 2.09634 2.09633 2.09079 2.10023 2.09216 1.85546 1.83165 1.96526 1.85435 1.98061 1.96533 -2.99373 -0.86886 1.26123 0.97231 -3.10621 -1.09815 -1.18380 1.02086 3.02892 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-0.01541 2.09207 1.01788 3.12677 -1.04894 0.00380 -3.13915 -3.13865 0.00158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.030894 0.003605 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.418790e-07 Optimization completed on the basis of negligible forces. -- 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 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 8 39 6 11 35 7 8 27 9 28 29 12 30 10 31 32 11 33 34 36 37 13 14 15 18 16 38 17 20 17 19 21 23 40 22 41 24 42 25 43 25 26 24 44 46 45 1.4246 1.4123 1.4257 1.4792 0.9908 1.4882 1.4883 1.0327 1.5518 1.5499 1.1102 1.5496 1.1043 1.1115 1.5305 1.1107 1.5489 1.11 1.1066 1.5525 1.11 1.108 1.1055 1.1083 1.4591 1.386 1.4475 1.4317 1.4391 1.0963 1.4631 1.4294 1.4402 1.4269 1.4303 1.399 1.0937 1.3977 1.0947 1.3993 1.0938 1.3969 1.0931 1.427 1.4982 1.4223 1.0954 1.0952 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 8 6 6 11 5 5 5 7 7 8 6 6 6 9 9 28 4 4 4 6 6 12 7 7 7 10 10 31 9 9 9 11 11 33 5 5 5 10 10 36 8 8 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 13 13 23 16 16 22 15 15 24 17 17 25 19 19 25 18 18 24 20 20 23 21 21 22 1 1 1 2 2 3 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 39 11 35 35 7 8 27 8 27 27 9 28 29 28 29 29 6 12 30 12 30 30 10 31 32 31 32 32 11 33 34 33 34 34 10 36 37 36 37 37 13 14 14 15 18 18 16 38 38 17 20 20 17 19 19 16 21 21 23 40 40 22 41 41 24 42 42 25 43 43 25 26 26 24 44 44 23 46 46 22 45 45 2 3 22 3 22 22 108.3974 112.0394 110.7417 110.2468 112.7009 109.7482 106.6763 112.5715 108.2218 106.5488 109.9166 109.8425 109.0529 110.9561 109.7323 107.2848 104.9293 110.9079 108.4512 112.5168 108.8597 110.9319 111.5142 108.9485 110.109 109.0593 110.4134 106.6582 110.3857 109.543 110.5061 109.2 110.0337 107.1042 113.3082 108.2871 107.4509 111.0 109.3891 107.1646 122.9658 117.5469 119.4861 119.7156 121.8735 118.4105 122.3954 118.901 118.7 119.8432 118.614 121.5423 119.8173 120.2386 119.9435 118.7316 123.2951 117.9733 121.6795 119.7272 118.593 120.5089 119.2673 120.2233 121.679 119.8383 118.4825 121.6124 120.2357 118.1517 120.1684 121.2004 118.6311 119.8385 120.1479 120.0136 119.7776 120.1116 120.1107 119.7934 120.3366 119.8699 106.3299 104.9486 112.5986 106.2243 113.4775 112.6106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 39 39 39 11 11 11 35 35 35 6 6 6 35 35 35 5 5 5 8 8 8 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 28 28 28 29 29 29 4 4 6 6 30 30 7 7 7 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 8 8 14 14 8 8 13 13 12 12 18 18 12 12 15 15 12 12 38 38 13 13 20 20 13 13 17 17 14 14 19 19 14 14 17 17 15 15 16 16 13 13 40 40 16 16 41 41 15 15 42 42 17 17 43 43 19 19 26 26 19 19 19 25 25 25 18 18 44 4 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 24 24 24 6 12 30 7 8 27 7 8 27 10 36 37 10 36 37 9 28 29 9 28 29 9 28 29 4 12 30 4 12 30 4 12 30 10 31 32 10 31 32 10 31 32 13 14 13 14 13 14 11 33 34 11 33 34 11 33 34 5 36 37 5 36 37 5 36 37 15 18 15 18 16 38 16 38 17 20 17 20 23 40 23 40 17 19 17 19 16 21 16 21 24 42 24 42 15 21 15 21 22 41 22 41 25 43 25 43 24 44 24 44 25 26 25 26 23 46 23 46 22 45 22 45 21 45 21 45 1 2 3 1 2 3 20 46 20 -171.539 -49.7949 72.2528 55.7091 -177.9743 -62.9209 -67.8316 58.485 173.5383 -54.5536 -178.1506 66.4011 69.2647 -54.3324 -169.7806 -55.3368 -177.6919 64.9978 179.8759 57.5209 -59.7894 62.3864 -59.9687 -177.279 177.8095 57.1227 -66.2642 -55.8006 -176.4873 60.1257 62.6749 -58.0119 178.6012 53.9837 -66.4439 176.9111 175.6766 55.249 -61.396 -65.9388 173.6336 56.9886 140.9477 -39.4598 -101.8642 77.7283 20.3592 -160.0483 -52.8284 67.4496 -174.7779 67.5342 -172.1878 -54.4153 -175.5817 -55.3037 62.4688 53.0164 175.1134 -66.8382 -67.4673 54.6297 172.6781 175.2442 -62.6588 55.3896 178.8946 -1.3461 -0.6903 179.0689 -178.4532 0.8567 1.154 -179.5361 -0.256 179.9993 179.9764 0.2317 -179.7437 0.0505 0.0185 179.8127 -0.6475 179.055 -179.9588 -0.2562 0.7494 -179.1873 -179.5136 0.5497 -0.2632 179.8762 -180.0034 0.136 -0.3238 179.6162 179.9727 -0.0872 -179.5528 0.1942 0.1494 179.8963 179.9323 0.1019 -0.0048 -179.8352 -0.2465 179.8016 179.957 0.0051 -0.1175 180.0211 -179.862 0.2766 0.0385 -179.8827 179.9009 -0.0202 0.0369 -179.8562 179.8707 -0.0224 0.0244 179.918 179.8894 -0.217 -122.5788 -1.7265 118.9955 57.5577 178.41 -60.868 0.2183 -179.8606 -179.8297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.22600959999977 AuxInfo=1/0/N:24,23,9,10,20,18,7,25,21,11,19,14,16,22,17,15,13,12,6,8,26,1,2,3,5,4/E:(22,23,24)/CRV:1.3,2.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46FFFONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s7;s9;s5s10;s8;s12;s12;s13;s14;s15s16;s13;s16;s15;s17;s19;s18;s20s23;s21s22;s1s2s3s22;s6;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s14;s4;s18;s19;s20;s21;s23;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.109943 0.000000 2.109820 2.115125 0.000000 8.728668 7.738189 7.494344 0.000000 9.340839 8.233508 8.828950 3.685081 0.000000 9.104817 7.907134 8.268919 2.353851 1.493998 0.000000 10.484622 9.192317 9.487128 2.776155 2.527021 1.544278 0.000000 8.623944 7.712432 7.712065 1.445091 2.481679 1.554442 2.543260 0.000000 11.186854 9.713387 10.280289 4.196141 2.961633 2.525705 1.533437 3.902204 0.000000 11.367158 9.964687 10.731190 5.086701 2.533249 2.934480 2.536857 4.369044 1.535329 0.000000 10.093152 8.786382 9.645751 4.809782 1.492301 2.455951 2.933404 3.820381 2.532516 1.540008 0.000000 7.300326 6.589199 6.586111 2.426551 2.983117 2.554772 3.904232 1.515813 5.079416 5.312073 4.366677 0.000000 7.487454 7.112418 7.107293 3.679528 3.455405 3.566217 4.891799 2.574879 6.016729 5.953370 4.875618 1.454415 0.000000 6.141872 5.306838 5.305817 2.825935 3.788397 3.201194 4.558962 2.484050 5.595839 5.951574 4.947938 1.361051 2.444778 0.000000 6.509959 6.444423 6.440569 4.821675 4.542991 4.762810 6.185000 3.867075 7.221956 7.075350 5.834475 2.478777 1.417023 2.840613 0.000000 4.854812 4.322794 4.320119 4.221590 4.829276 4.519501 5.949132 3.831246 6.898109 7.100190 5.920534 2.446758 2.852266 1.443714 2.477324 0.000000 5.077765 5.024924 5.022395 5.047874 5.147188 5.163989 6.645598 4.370973 7.617794 7.600170 6.312620 2.855268 2.487390 2.471843 1.457460 1.414983 0.000000 8.845191 8.518077 8.509941 4.195070 3.533028 3.886588 4.949654 2.965462 6.071474 5.856853 4.941217 2.511782 1.421433 3.746868 2.444798 4.273589 3.781393 0.000000 3.678686 2.983094 2.981412 5.089856 5.915036 5.498495 6.857624 4.966666 7.692044 7.988250 6.830599 3.733101 4.270984 2.484413 3.779608 1.418767 2.452590 5.692330 0.000000 7.158671 7.393834 7.390134 6.062787 5.439970 5.893367 7.260866 5.020738 8.262846 7.941039 6.678213 3.775346 2.445945 4.261546 1.421301 3.784089 2.507290 2.794293 4.959338 0.000000 4.209300 4.661090 4.659922 6.415663 6.431974 6.533744 8.033485 5.790094 8.944400 8.861004 7.500976 4.274732 3.799292 3.761792 2.519906 2.437808 1.420343 4.964458 2.801438 2.950018 0.000000 2.423065 2.393169 2.392331 6.423310 7.033125 6.774147 8.181543 6.223142 8.981430 9.168638 7.916001 4.878139 5.117841 3.751773 4.278907 2.431939 2.821695 6.505790 1.386046 5.174280 2.420439 0.000000 9.303379 9.223520 9.215648 5.553872 4.618868 5.191822 6.225840 4.345620 7.262729 6.867564 5.902646 3.775106 2.438802 4.883512 2.818613 5.114229 4.276057 1.380426 6.503868 2.419144 5.177942 7.097177 0.000000 8.538767 8.719718 8.714149 6.367652 5.476190 6.073391 7.282876 5.214758 8.284758 7.855349 6.711686 4.275078 2.820762 5.093276 2.438770 4.916091 3.773301 2.420418 6.193562 1.380424 4.330411 6.520142 1.413514 0.000000 2.828673 3.496170 3.496098 6.998981 7.259589 7.224793 8.706358 6.574160 9.550240 9.565817 8.217504 5.099373 4.927821 4.257184 3.783281 2.813481 2.440552 6.198387 2.429550 4.330776 1.380838 1.415952 6.523524 5.711124 0.000000 1.343171 1.345324 1.345657 7.483595 8.251612 7.904667 9.239965 7.453491 9.950544 10.217501 9.010314 6.208757 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4.001658 6.460666 7.036334 8.823378 8.412603 6.175651 9.428404 10.243687 8.990363 9.658809 6.323374 7.363084 7.592103 6.025630 6.833398 5.000253 6.193526 0.000000 4.999580 5.840008 5.029549 7.277799 6.967588 7.259121 8.785722 6.524041 9.637569 9.407649 7.970953 5.000753 4.233057 4.678201 2.797797 3.459483 2.194349 5.179399 3.916203 2.684773 1.093087 3.423788 5.108370 4.022507 2.141710 4.656896 7.121285 9.145652 9.103807 6.926891 9.604078 10.697552 9.762663 10.140926 7.199659 7.999128 7.819220 5.618611 7.005922 6.229231 5.010869 1.985088 0.000000 10.398163 10.412787 10.396912 6.322377 5.099539 5.783122 6.683492 5.075986 7.652295 7.134481 6.254647 4.692340 3.461992 5.901447 3.951707 6.233667 5.414787 2.167103 7.641619 3.432381 6.316648 8.269069 1.095351 2.186600 7.685429 9.767237 6.582407 7.374701 6.206279 4.410484 8.328243 8.378019 6.741959 8.069662 4.364854 6.062823 6.982124 6.825330 6.279168 2.472619 8.356030 4.324249 6.117102 0.000000 2.840734 4.103154 2.893910 8.139061 8.279669 8.328950 9.830630 7.713041 10.579510 10.533246 9.123452 6.229906 5.966250 5.372742 4.710158 3.933675 3.458858 7.180722 3.436201 5.047157 2.166430 2.188526 7.384170 6.429762 1.094445 2.714692 7.880956 10.016665 10.370829 8.373822 10.296480 11.649286 11.097284 11.160002 8.756664 9.294030 8.694922 5.973848 7.859883 8.133699 4.343469 4.449800 2.465462 8.440762 0.000000 9.271041 9.744785 9.280531 7.575143 6.431255 7.153688 8.376653 6.383139 9.298783 8.735256 7.534979 5.412886 3.953801 6.206701 3.459598 5.941825 4.689687 3.433187 7.168336 2.166775 5.037690 7.370779 2.187492 1.095166 6.419632 8.811441 7.663301 9.020261 8.149830 6.062200 9.762181 10.181548 8.565355 9.585822 5.996414 7.254537 7.991222 7.284289 7.393043 4.326026 8.107867 2.470339 4.455323 2.519599 6.919620 0.000000 0.2831185 0.1081897 0.0880748 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= 287 288 288 288 288 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 15944 LenP2D= 49526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.53D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 286 286 287 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1239.80960443269 -1239.96093915318 -0.151334720498 -1240.20497591661 -0.244036763426 -1240.21715418876 -0.012178272152 -1240.22385634140 -0.006702152641 -1240.22498406572 -0.001127724320 -1240.22508056166 -0.000096495941 -1240.22509111757 -0.000010555911 -1240.22526159326 -0.000170475689 -1240.22527478021 -0.000013186951 -1240.22527331274 0.000001467472 -1240.22527512839 -0.000001815642 -1240.22527516519 -0.000000036801 -1240.22527516667 -0.000000001482 -1240.22527516674 -0.000000000067 -1240.22527516676 -0.000000000020 -1240.22527517 16 1.235493839016e+03 -7.481293292952e+03 2.715852566757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. -1.84984918e+00 -1.31519408e+00 -1.03528332e-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 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.050797862 -0.043029304 -0.027765129 -0.023535924 0.058380977 -0.040710175 0.000141288 0.012466070 0.073960120 -0.002328678 0.017334242 0.014931385 0.003316141 0.010741635 -0.000699202 -0.002013235 -0.010082664 -0.000801304 0.003927140 0.007803657 0.009253583 0.000220020 0.004380711 -0.003476919 -0.005582867 0.005439484 0.002022675 -0.003456194 0.003839707 -0.005066984 0.004151088 -0.004817216 -0.008010966 -0.019452371 -0.014870198 -0.004024649 -0.005762652 0.008166783 0.004634106 0.018857705 0.009414334 0.000934495 0.012601133 -0.002846359 -0.003371631 -0.006851143 0.013208656 0.005920681 -0.000540592 -0.012907788 -0.005013405 -0.005557080 0.009059807 0.004160962 -0.006547844 0.005201642 0.003436200 0.011486530 0.004589237 -0.000873469 -0.007486476 -0.008845032 -0.002110846 0.011104924 -0.000207760 -0.002481834 -0.005117902 -0.010656423 -0.002875330 -0.004939912 -0.010577661 -0.003361536 0.012504313 0.001289706 -0.002135831 -0.026949074 -0.024510847 -0.004219209 -0.004469805 -0.007449765 0.001385540 -0.000162498 -0.000578209 -0.002574468 -0.001340587 -0.004763083 -0.001957543 0.000560092 0.003827530 -0.006944435 0.001829221 0.000028401 -0.000648338 -0.000725275 0.000601962 0.000285911 -0.000375099 -0.003300086 0.000997705 -0.000118813 0.001604815 -0.001767073 -0.002480111 -0.005368086 0.000805039 0.000442437 0.001227424 0.002082170 -0.001546077 -0.001760440 0.002124584 -0.001389026 0.000909187 0.001008424 0.005588991 -0.005722268 0.006016229 -0.001627474 -0.002412503 -0.000961728 0.000516740 0.001928827 0.000682905 -0.000791873 -0.002771680 -0.000863970 0.003099804 0.000933533 -0.000195525 -0.003705524 -0.002107853 0.000070602 0.002698317 0.001083232 -0.000080742 0.001010360 -0.003876331 -0.001721076 0.073960120 0.012713171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1240.24822654974 -1240.24925970614 -0.001033156399 -1240.24926076857 -0.000001062428 -1240.24925672637 0.000004042195 -1240.24925582531 0.000000901058 -1240.24978163572 -0.000525810403 -1240.24978986805 -0.000008232334 -1240.24978967881 0.000000189240 -1240.24978990683 -0.000000228014 -1240.24978991327 -0.000000006442 -1240.24978991399 -0.000000000726 -1240.24978991410 -0.000000000111 -1240.24978991412 -0.000000000019 -1240.24978991 13 1.234226026863e+03 -7.435276720983e+03 2.693683288119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13104 0.86124 1.03032 0.91498 1.35232 1.39673 1.15730 0.46026 0.50016 0.36300 1.13102 0.86124 1.03027 0.91084 1.40353 1.15004 1.35869 0.49297 0.35169 0.47509 1.13104 0.86124 1.03037 0.91492 1.23786 1.36589 1.30219 0.39728 0.48175 0.44535 1.13236 0.85943 0.94400 0.93022 1.27319 1.15194 1.00959 0.45886 0.41386 0.27224 1.15941 0.83088 0.83795 0.77360 1.15994 0.94510 0.92407 0.37002 0.15361 0.11238 1.17439 0.81403 0.73299 0.55790 0.90434 0.87251 0.80539 0.13921 0.09225 0.00229 1.17429 0.81421 0.72236 0.61866 0.86829 0.89025 0.90189 0.11412 0.14729 0.15483 1.17442 0.81385 0.73139 0.68736 0.90906 0.87545 0.76565 0.11592 0.16733 0.07215 1.17430 0.81424 0.72170 0.63156 0.91261 0.88229 0.85688 0.21342 0.14756 0.06668 1.17431 0.81427 0.72449 0.60761 0.87547 0.89704 0.87991 0.12519 0.15051 0.12318 1.17434 0.81425 0.73177 0.63166 0.88696 0.87707 0.86009 0.15281 0.19742 0.13251 1.17437 0.81369 0.74993 0.44174 0.90687 0.89190 0.78643 -0.08132 -0.19785 0.17036 1.17435 0.81371 0.74993 0.51195 0.91189 0.89591 0.79351 -0.27361 -0.01389 0.16610 1.17432 0.81383 0.74409 0.61256 0.91276 0.92391 0.79377 0.26073 0.25798 0.25347 1.17433 0.81373 0.74926 0.47859 0.90394 0.90111 0.80173 -0.14580 -0.07137 0.16724 1.17432 0.81371 0.75107 0.45658 0.92199 0.89719 0.79801 -0.07327 -0.30481 0.10840 1.17434 0.81370 0.75156 0.50186 0.91408 0.89619 0.79314 -0.07412 -0.11918 0.13929 1.17436 0.81395 0.75114 0.55590 0.92422 0.90384 0.79132 0.15016 0.11199 0.23232 1.17435 0.81384 0.74728 0.63653 0.90908 0.92772 0.78286 0.18485 0.21700 0.23628 1.17436 0.81397 0.75049 0.56069 0.93734 0.89545 0.78629 0.16678 0.08447 0.22272 1.17435 0.81397 0.75013 0.54923 0.90827 0.92149 0.79229 0.02399 0.18593 0.22646 1.17426 0.81403 0.75254 0.40268 0.89251 0.89284 0.85352 -0.16703 -0.08935 0.15584 1.17440 0.81409 0.75377 0.54453 0.92219 0.90656 0.77855 0.09893 0.08385 0.19821 1.17440 0.81409 0.75321 0.54403 0.90680 0.91748 0.78356 -0.01091 0.15824 0.22197 1.17437 0.81398 0.75046 0.56662 0.94647 0.88326 0.78609 0.18973 0.04545 0.20326 1.17489 0.81364 0.81152 0.38583 0.82983 0.76263 0.68749 0.10900 0.10563 0.08679 0.51543 0.24809 0.51142 0.24131 0.51296 0.30804 0.51950 0.27819 0.51307 0.28624 0.51538 0.26791 0.51322 0.29454 0.51314 0.28908 0.50770 0.26025 0.51659 0.26156 0.51456 0.27677 0.51211 0.20565 0.48681 0.16552 0.51946 0.26159 0.51206 0.20825 0.51942 0.25368 0.51828 0.25191 0.51602 0.25329 0.51273 0.22685 0.51574 0.25165 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 F F F O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.167343 -0.165381 -0.167899 -0.445685 -0.266962 -0.095295 -0.406197 -0.312587 -0.421239 -0.371999 -0.458886 0.343880 0.270150 -0.747414 0.227243 0.456820 0.209138 -0.409188 -0.629773 -0.392551 -0.346112 0.318153 -0.275066 -0.262872 -0.359688 0.232740 0.236485 0.247269 0.178992 0.202311 0.200691 0.216712 0.192239 0.197780 0.232049 0.221851 0.208669 0.282243 0.347665 0.218945 0.279687 0.226900 0.229807 0.230684 0.260425 0.232608 0.00000 -1.98127093e+00 -1.34664925e+00 -1.46278933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0359 -3.4228 -0.3718 6.1003 -159.9546 -142.5355 -152.4087 -8.8405 -0.7882 1.8057 -8.3217 9.0974 -0.7757 -8.8405 -0.7882 1.8057 -133.0483 -63.7590 7.4844 -5.8132 -85.7531 -38.3981 14.3052 -7.3254 -34.2284 22.6010 -10788.2784 -3559.3544 -1026.4385 -109.5051 -222.8249 181.1493 -44.2028 -160.4329 -180.9627 -2331.1410 -1943.8131 -834.3231 -53.7564 -46.7131 61.6562 0 -1240.2497899 9.003E-9 5.984E-6 -6.186953,6.7637038,-0.5767509,-6.5726593,-0.586008,1.3424971 C01 [X(C21H20F3N1O1)] -1.9812709 -1.3466493 -0.1462789 @ 0.000005340 -0.000011594 -0.000007124 0.000001483 0.000009472 0.000012977 0.000012171 -0.000020809 0.000001323 0.000003502 -0.000005079 0.000011528 0.000003863 -0.000000833 -0.000003426 0.000002394 0.000001318 0.000005315 0.000003266 0.000005545 0.000002304 0.000000629 0.000003873 -0.000008700 0.000001684 0.000008117 -0.000001289 0.000002393 0.000007393 -0.000000607 0.000000734 0.000006312 -0.000005429 0.000000337 -0.000003190 -0.000001543 -0.000006887 0.000000646 0.000003924 0.000002329 -0.000003032 -0.000002400 -0.000001241 -0.000004410 -0.000001759 0.000000341 0.000001405 0.000001434 -0.000000791 -0.000005967 -0.000002260 -0.000003388 0.000003539 -0.000000302 -0.000013038 -0.000007393 0.000003575 -0.000006833 -0.000002024 0.000000459 -0.000005060 -0.000006697 0.000003843 0.000009704 0.000010592 -0.000002467 -0.000003151 -0.000000364 -0.000001650 -0.000010821 -0.000000457 0.000000717 0.000002696 -0.000002180 0.000005351 -0.000011659 -0.000031481 -0.000002700 0.000001570 0.000002214 0.000000117 0.000002631 0.000004610 -0.000000880 0.000002882 0.000008751 -0.000001098 -0.000001143 0.000005486 -0.000000444 0.000005523 0.000004971 -0.000000165 0.000006070 0.000008765 -0.000001509 0.000003448 0.000009297 -0.000000769 0.000005520 0.000005833 -0.000000054 -0.000001287 0.000007460 -0.000000727 0.000001207 0.000005274 -0.000001900 0.000003715 0.000003199 -0.000000225 0.000002264 -0.000002299 0.000000046 0.000001812 0.000006396 0.000001839 -0.000002837 0.000002978 -0.000001430 0.000005867 -0.000009896 -0.000005018 -0.000007657 -0.000003934 0.000000761 -0.000003256 -0.000005963 0.000001811 -0.000007064 0.000004793 -0.000000578 -0.000001316 -0.000011310 -0.000001373 -0.000007947 0.000000677 0.000000501 339.22600959999977 AuxInfo=1/0/N:24,23,9,10,20,18,7,25,21,11,19,14,16,22,17,15,13,12,6,8,26,1,2,3,5,4/E:(22,23,24)/CRV:1.3,2.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46FFFONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s7;s9;s5s10;s8;s12;s12;s13;s14;s15s16;s13;s16;s15;s17;s19;s18;s20s23;s21s22;s1s2s3s22;s6;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s14;s4;s18;s19;s20;s21;s23;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000217345 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H20F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.22600959999977 0 1 AuxInfo=1/0/N:24,23,9,10,20,18,7,25,21,11,19,14,16,22,17,15,13,12,6,8,26,1,2,3,5,4/E:(22,23,24)/CRV:1.3,2.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46FFFONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s7;s9;s5s10;s8;s12;s12;s13;s14;s15s16;s13;s16;s15;s17;s19;s18;s20s23;s21s22;s1s2s3s22;s6;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s14;s4;s18;s19;s20;s21;s23;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15391.inp" -scrdir="/scratch/" chk=000217345-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 000217345 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000070 0.097753 0.025294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.158125e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2267.1175774459 300 704 300 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.22600959999977 AuxInfo=1/0/N:24,23,9,10,20,18,7,25,21,11,19,14,16,22,17,15,13,12,6,8,26,1,2,3,5,4/E:(22,23,24)/CRV:1.3,2.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46FFFONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s7;s9;s5s10;s8;s12;s12;s13;s14;s15s16;s13;s16;s15;s17;s19;s18;s20s23;s21s22;s1s2s3s22;s6;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s14;s4;s18;s19;s20;s21;s23;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270562 0.000000 2.260514 2.269844 0.000000 8.557947 7.246329 8.307427 0.000000 8.820306 8.312072 9.404467 3.732214 0.000000 8.674817 7.795162 9.020597 2.402420 1.488217 0.000000 10.041725 8.983547 10.338718 2.859667 2.530866 1.551778 0.000000 8.397008 7.450964 8.385610 1.479197 2.485127 1.549935 2.580055 0.000000 10.533795 9.571795 11.110245 4.278258 2.962429 2.539227 1.549627 3.936346 0.000000 10.649631 10.005421 11.429743 5.176439 2.540411 2.955589 2.561468 4.407629 1.548949 0.000000 9.361038 8.930200 10.221235 4.869513 1.488280 2.468199 2.954001 3.828883 2.546530 1.552497 0.000000 7.147730 6.440836 7.133442 2.479138 2.962174 2.561531 3.944374 1.530462 5.099767 5.319551 4.335159 0.000000 7.405595 7.088085 7.399319 3.764435 3.427714 3.575473 4.944941 2.627096 6.038922 5.949456 4.817973 1.459126 0.000000 5.942557 5.076088 5.918268 2.843186 3.800918 3.233767 4.607368 2.495023 5.620845 5.974783 4.943071 1.385955 2.457784 0.000000 6.491893 6.521917 6.491643 4.916832 4.539048 4.795364 6.255238 3.938777 7.248963 7.074062 5.779740 2.513630 1.447530 2.859332 0.000000 4.732731 4.213455 4.715843 4.241584 4.826329 4.537545 5.981800 3.849851 6.891207 7.087633 5.878847 2.475694 2.875802 1.439102 2.498149 0.000000 5.064263 5.103762 5.064372 5.118631 5.147229 5.196881 6.703984 4.427535 7.627962 7.589398 6.259190 2.898890 2.518686 2.491274 1.463087 1.440227 0.000000 8.778175 8.519808 8.772915 4.318954 3.515583 3.911307 5.030365 3.048830 6.126576 5.875113 4.896706 2.526886 1.431730 3.776453 2.473318 4.307277 3.814960 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6.116591 7.374153 5.314215 8.336168 7.864314 6.659734 4.317722 2.858635 5.137502 2.470235 4.968272 3.811207 2.441362 6.256604 1.399263 4.395384 6.598477 1.422282 0.000000 2.996771 3.744717 3.024744 7.050547 7.269367 7.258775 8.752260 6.629104 9.534147 9.536823 8.159995 5.157437 4.985994 4.278332 3.823018 2.839251 2.468110 6.263556 2.448391 4.392790 1.396879 1.426970 6.604553 5.791971 0.000000 1.424619 1.412275 1.425678 7.510205 8.275632 7.949561 9.282237 7.494796 9.936683 10.202004 8.982563 6.271702 6.633634 5.008230 5.816184 3.834568 4.353498 8.042468 2.523448 6.697379 3.800830 1.498171 8.671985 8.073895 2.515857 0.000000 7.907471 6.954111 8.364017 2.613215 2.096533 1.110154 2.172056 2.148242 2.774851 3.307990 2.700522 2.747860 3.944241 2.915694 4.943330 4.150450 5.032141 4.597296 4.897917 6.192717 6.322281 6.198152 5.910933 6.606016 6.820830 7.224455 0.000000 10.091199 8.806989 10.227186 2.480958 3.473945 2.188763 1.104256 2.808693 2.201078 3.523744 3.950929 4.217146 5.394647 4.686993 6.680064 6.108326 6.990570 5.615842 6.872279 7.853057 8.372704 8.252379 6.966001 7.985049 8.927419 9.233649 2.502880 0.000000 10.825849 9.826381 11.033154 3.236348 2.822100 2.183909 1.111478 2.817208 2.190837 2.855963 3.371598 4.254954 5.028642 5.166120 6.429197 6.533657 7.088328 4.807103 7.562875 7.367188 8.501965 8.872639 6.012027 7.204152 9.294582 10.033893 3.089392 1.784408 0.000000 9.307888 8.437838 9.214713 2.112298 2.774614 2.179238 2.816159 1.110748 4.238089 4.590007 4.158548 2.188772 2.756586 3.402780 4.187461 4.644752 4.970894 2.639793 5.874870 5.126154 6.392234 7.088233 3.972452 5.054390 7.313343 8.394961 3.070057 3.147530 2.596519 0.000000 9.970014 8.946295 10.636158 4.420250 3.375021 2.820202 2.179536 4.248593 1.109951 2.180383 2.839867 5.250311 6.324704 5.497907 7.413336 6.702215 7.582066 6.642300 7.291261 8.551289 8.830901 8.564512 7.886783 8.766749 9.269951 9.421073 2.597644 2.498862 3.098773 4.792902 0.000000 11.566515 10.513887 12.094823 4.928107 3.968117 3.504461 2.192029 4.759812 1.106586 2.195327 3.511695 6.046130 6.985119 6.598656 8.250294 7.912503 8.668044 6.966425 8.673181 9.270487 10.003084 9.983780 8.150737 9.237927 10.595820 10.940954 3.794887 2.553992 2.510853 4.925545 1.777840 0.000000 11.440206 10.833925 12.134920 5.503646 2.855024 3.401143 2.865130 4.647801 2.186723 1.110040 2.185390 5.639741 6.095147 6.498087 7.295940 7.633379 7.999046 5.756741 8.637198 8.021877 9.278540 9.804621 6.666696 7.759452 10.098584 10.953998 4.028375 3.878222 2.713004 4.560953 3.095207 2.500703 0.000000 11.090977 10.506895 12.035228 6.154992 3.484618 3.944767 3.523070 5.446183 2.197550 1.107968 2.194623 6.283129 6.910677 6.823750 7.949927 7.864405 8.388296 6.876878 8.640291 8.788740 9.569715 9.767703 7.836832 8.748646 10.198174 10.750834 4.101133 4.368983 3.877062 5.687317 2.489647 2.560097 1.784161 0.000000 9.556340 9.101222 10.037269 4.035760 1.032749 2.090454 2.820489 2.690952 3.386932 2.836357 2.084554 3.254649 3.407085 4.352509 4.619982 5.361817 5.485042 3.068431 6.576096 5.321303 6.787415 7.664988 4.066582 5.107366 7.759898 8.978023 2.970667 3.813016 2.691619 2.547797 4.046580 4.232385 2.736423 3.836794 0.000000 9.678617 9.490818 10.659002 5.785037 2.114155 3.410072 3.952163 4.598367 3.514364 2.205114 1.105508 4.908512 5.095257 5.582987 5.927291 6.350925 6.513614 5.018574 7.308919 6.554507 7.595756 8.261712 5.757294 6.489613 8.393621 9.414412 3.696747 4.993891 4.186831 4.798885 3.858690 4.365974 2.502978 2.565649 2.379480 0.000000 8.640719 8.207477 9.640112 5.011115 2.105381 2.741005 3.371258 4.130691 2.838760 2.186556 1.108304 4.454122 5.089338 4.748680 5.885540 5.581247 6.107666 5.450556 6.298928 6.828677 7.201215 7.344919 6.455768 7.086437 7.754751 8.340325 2.501302 4.185981 4.058232 4.706903 2.682722 3.856189 3.096667 2.496045 2.969341 1.781477 0.000000 6.077872 4.857435 6.044347 2.507142 4.059659 3.168327 4.332849 2.653530 5.289509 5.884126 5.039650 2.142723 3.451088 1.096258 3.955566 2.188156 3.475713 4.664855 2.697799 5.384354 4.646501 4.091293 5.904991 6.207301 4.898288 5.097409 2.601266 4.205371 5.049301 3.699432 5.015102 6.210726 6.514939 6.679427 4.735959 5.835969 4.722817 0.000000 8.450115 7.100908 7.950602 0.990795 4.473955 3.273142 3.809589 2.023559 5.259066 6.111597 5.718614 2.580528 3.717594 2.858194 4.749824 4.104163 4.918587 4.319517 4.933558 5.969952 6.235121 6.227998 5.622851 6.341538 6.794347 7.302344 3.473790 3.409608 4.055425 2.446330 5.407183 5.886851 6.384431 7.110248 4.687885 6.571736 5.865061 2.648400 0.000000 9.552521 9.113333 9.543449 3.942827 3.170670 3.465709 4.319046 2.681418 5.463591 5.279120 4.548020 2.759768 2.190675 4.135721 3.468724 4.954100 4.703685 1.093720 6.358333 3.906844 5.990767 7.327475 2.148976 3.425127 7.171667 8.772531 4.347939 4.927850 3.920705 1.952741 6.110367 6.199679 5.035783 6.329555 2.528494 4.756913 5.250037 4.841621 4.061432 0.000000 3.804194 2.420292 3.767610 4.880531 6.062378 5.451639 6.668489 5.031905 7.402166 7.873616 6.840039 4.085908 4.920638 2.702221 4.678435 2.182106 3.469917 6.334339 1.094684 5.963418 3.918153 2.166202 7.307519 7.148513 3.443475 2.745473 4.695926 6.527867 7.456136 6.026128 6.912477 8.356451 8.624241 8.504252 6.811560 7.483354 6.260885 2.450704 4.793609 6.815203 0.000000 6.877510 7.507260 6.890803 7.077616 6.370228 6.872835 8.324474 6.076512 9.236189 8.852597 7.470170 4.698217 3.469650 4.944775 2.189855 4.183691 2.755215 3.906865 5.151249 1.093767 2.660403 5.082176 3.424051 2.148021 4.001658 6.460666 7.036334 8.823378 8.412603 6.175651 9.428404 10.243686 8.990363 9.658809 6.323374 7.363084 7.592102 6.025629 6.833398 5.000253 6.193525 0.000000 4.999580 5.840008 5.029549 7.277800 6.967589 7.259121 8.785723 6.524042 9.637570 9.407650 7.970954 5.000753 4.233057 4.678202 2.797797 3.459484 2.194349 5.179400 3.916204 2.684773 1.093087 3.423789 5.108370 4.022507 2.141710 4.656896 7.121285 9.145653 9.103807 6.926892 9.604079 10.697551 9.762663 10.140926 7.199660 7.999128 7.819220 5.618612 7.005923 6.229231 5.010869 1.985087 0.000000 10.398163 10.412787 10.396912 6.322377 5.099539 5.783123 6.683493 5.075987 7.652295 7.134481 6.254648 4.692340 3.461993 5.901448 3.951707 6.233667 5.414787 2.167103 7.641619 3.432381 6.316648 8.269069 1.095351 2.186600 7.685429 9.767237 6.582407 7.374702 6.206280 4.410485 8.328243 8.378019 6.741959 8.069661 4.364854 6.062823 6.982123 6.825330 6.279168 2.472620 8.356030 4.324249 6.117102 0.000000 2.840735 4.103155 2.893911 8.139061 8.279670 8.328950 9.830631 7.713041 10.579511 10.533246 9.123453 6.229906 5.966249 5.372742 4.710158 3.933676 3.458859 7.180722 3.436202 5.047157 2.166431 2.188526 7.384171 6.429762 1.094445 2.714692 7.880957 10.016666 10.370829 8.373823 10.296481 11.649286 11.097284 11.160002 8.756664 9.294030 8.694921 5.973848 7.859883 8.133699 4.343469 4.449800 2.465462 8.440762 0.000000 9.271041 9.744785 9.280532 7.575142 6.431256 7.153687 8.376653 6.383139 9.298783 8.735256 7.534979 5.412886 3.953801 6.206701 3.459598 5.941825 4.689687 3.433187 7.168336 2.166775 5.037690 7.370779 2.187492 1.095166 6.419633 8.811441 7.663301 9.020261 8.149830 6.062201 9.762181 10.181547 8.565355 9.585821 5.996414 7.254537 7.991221 7.284289 7.393043 4.326026 8.107866 2.470339 4.455323 2.519598 6.919620 0.000000 C21H20F3NO 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 0 339.22600959999977 AuxInfo=1/0/N:24,23,9,10,20,18,7,25,21,11,19,14,16,22,17,15,13,12,6,8,26,1,2,3,5,4/E:(22,23,24)/CRV:1.3,2.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46FFFONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s7;s9;s5s10;s8;s12;s12;s13;s14;s15s16;s13;s16;s15;s17;s19;s18;s20s23;s21s22;s1s2s3s22;s6;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s14;s4;s18;s19;s20;s21;s23;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2831184 0.1081897 0.0880748 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 15944 LenP2D= 49526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.53D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 286 286 287 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1239.83794595892 -1239.47539201853 0.362553940387 -1239.97214826368 -0.496756245148 -1238.13935855104 1.832789712644 -1240.17727822272 -2.037919671686 -1240.22825670606 -0.050978483338 -1240.24782637175 -0.019569665695 -1240.24906994690 -0.001243575148 -1240.24928612678 -0.000216179874 -1240.24933145005 -0.000045323278 -1240.24933491503 -0.000003464975 -1240.24967553265 -0.000340617618 -1240.24968550554 -0.000009972893 -1240.24968232439 0.000003181151 -1240.24968603117 -0.000003706779 -1240.24968612427 -0.000000093105 -1240.24968612547 -0.000000001191 -1240.24968612563 -0.000000000166 -1240.24968612568 -0.000000000048 -1240.24968612565 0.000000000033 -1240.24968613 20 1.234226358516e+03 -7.435276769523e+03 2.693683147436e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523332 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= 710000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 8.15D+02 1.78D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.79D+02 1.62D+00. 138 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 6.71D-01 6.65D-02. 138 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 3.45D-04 3.41D-03. 97 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 7.25D-08 1.96D-05. 13 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.02D-11 2.28D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 4.19D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.79D-15 Solved reduced A of dimension 665 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.897 25.916 271.457 19.225 -21.053 154.221 619.875 90.928 552.453 68.054 -65.869 264.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7790.600S Wed Dec 6 18:38:03 2017 -24.30344 -24.29537 -24.29488 -18.76990 -13.98125 -10.14790 -9.96483 -9.94519 -9.93731 -9.93409 -9.93370 -9.93326 -9.93096 -9.93010 -9.92972 -9.92804 -9.92543 -9.92017 -9.91945 -9.91906 -9.91892 -9.91718 -9.91447 -9.89264 -9.89134 -9.88697 -1.18196 -1.10889 -1.10032 -0.93863 -0.83194 -0.82128 -0.79402 -0.75772 -0.73578 -0.71006 -0.70523 -0.69423 -0.68990 -0.66931 -0.63764 -0.62474 -0.58396 -0.58069 -0.57007 -0.56464 -0.54833 -0.53513 -0.51884 -0.51127 -0.50967 -0.50846 -0.49489 -0.47105 -0.46296 -0.44704 -0.44504 -0.43286 -0.41880 -0.41103 -0.40403 -0.40060 -0.39601 -0.39415 -0.38574 -0.38495 -0.38245 -0.37716 -0.37307 -0.36902 -0.36554 -0.35703 -0.35261 -0.35148 -0.34597 -0.33768 -0.33716 -0.33425 -0.33356 -0.32751 -0.31157 -0.30968 -0.30583 -0.29957 -0.28969 -0.28786 -0.27718 -0.27640 -0.27328 -0.25269 -0.23350 -0.22274 -0.20496 -0.16824 -0.08849 -0.08609 -0.04808 -0.02919 0.00205 0.03554 0.04135 0.04697 0.05473 0.05694 0.08108 0.08591 0.09156 0.09755 0.10177 0.10344 0.10487 0.11111 0.12063 0.12170 0.12641 0.13139 0.13452 0.14161 0.15029 0.15308 0.15775 0.16379 0.16780 0.17542 0.17612 0.18226 0.18420 0.18500 0.19538 0.20176 0.20630 0.21070 0.21310 0.21829 0.22417 0.22603 0.23878 0.24352 0.24678 0.25105 0.25418 0.26139 0.26470 0.26534 0.27433 0.27923 0.28484 0.28813 0.29240 0.29632 0.30130 0.30476 0.30816 0.31350 0.32023 0.32352 0.33496 0.33628 0.34048 0.34474 0.34895 0.35312 0.35472 0.35721 0.36323 0.36631 0.37605 0.37693 0.37956 0.38701 0.38920 0.39886 0.40564 0.40910 0.41039 0.42180 0.42717 0.42846 0.43034 0.44226 0.44627 0.45227 0.45539 0.46594 0.47791 0.48079 0.48777 0.49603 0.49921 0.51238 0.52134 0.53532 0.54180 0.55570 0.55782 0.57617 0.57691 0.59964 0.60703 0.61560 0.62511 0.64005 0.64293 0.65142 0.65549 0.66680 0.66970 0.68946 0.72173 0.74420 0.75785 0.76302 0.77193 0.79093 0.79947 0.81186 0.81636 0.81972 0.83409 0.85453 0.86138 0.87790 0.88519 0.90151 0.90450 0.93280 0.95118 0.95867 0.95923 0.96234 0.96727 0.97229 0.98051 0.98789 1.00351 1.00861 1.01264 1.02738 1.03982 1.06763 1.08144 1.08235 1.08915 1.09067 1.10694 1.11191 1.11716 1.11923 1.14379 1.15289 1.16081 1.17618 1.19564 1.20550 1.21108 1.21876 1.22439 1.24907 1.25790 1.28172 1.30242 1.34641 1.35753 1.37918 1.40937 1.41380 1.43524 1.49620 1.51953 1.59328 1.73585 1.77015 1.86899 2.20425 22.24567 22.38217 22.45480 22.48522 22.50456 22.55811 22.57659 22.58436 22.60189 22.62876 22.63237 22.66360 22.66922 22.67323 22.68592 22.71880 22.73529 22.74821 22.77362 22.78921 22.80664 31.54124 41.52817 52.90206 52.94201 53.07001 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 F F F O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.167338 -0.165385 -0.167909 -0.445718 -0.267074 -0.095224 -0.406081 -0.312515 -0.421565 -0.371614 -0.458996 0.344154 0.270369 -0.747409 0.227483 0.456396 0.209077 -0.409378 -0.629574 -0.392669 -0.346051 0.318256 -0.275143 -0.262846 -0.359775 0.232765 0.236463 0.247255 0.178986 0.202237 0.200739 0.216732 0.192148 0.197743 0.232028 0.221865 0.208683 0.282283 0.347667 0.218932 0.279622 0.226901 0.229761 0.230694 0.260448 0.232577 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 F F F O N C C C C C C C C C C C C C C C C C C C C C -0.167338 -0.165385 -0.167909 -0.098051 -0.035046 0.141239 0.020159 -0.110278 -0.004094 0.018278 -0.028448 0.344154 0.270369 -0.465126 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.0237 18.1692 32.0245 43.1838 52.6237 94.0915 100.9175 110.4928 118.7992 159.2675 170.8246 202.1901 221.9559 235.8077 237.2944 250.8558 283.9922 297.4325 311.8973 326.8465 355.0556 371.1080 392.1971 417.1911 430.0942 434.1655 455.5870 462.1622 464.6175 483.5231 489.0386 506.1541 534.9113 539.7975 558.4734 607.5920 610.8107 633.5128 655.7621 658.3157 677.5137 704.7942 731.7599 742.1908 778.5525 797.3561 799.0078 807.0673 835.3218 841.7415 855.9060 893.6960 896.5571 898.7846 907.9995 926.6833 941.8008 956.4377 958.5585 965.6427 967.5791 983.0273 990.7613 992.6101 1024.2057 1027.4762 1044.1151 1050.7825 1060.7666 1068.6874 1074.3438 1104.3545 1112.6962 1130.0733 1139.5853 1166.4623 1183.4927 1195.1759 1206.0244 1211.6898 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