Gaussian 09 GINC-KIMIK2072 CBGUSER 000213539 EM64L-G09RevD.01 16-Nov-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 379.2501095999997 0 1 AuxInfo=1/0/N:12,23,24,10,11,27,14,28,25,20,21,8,9,13,15,22,26,19,17,18,16,29,1,2,3,7,5,6,4/E:(4,5)(12,13)(23,24,25)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2/rA:53FFFONNN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s8;s9;s10s11;s5;s13;s4s14;s4s7;s16;s6s17;s6;s17;s18;s19;s20;s21s23;s19;s22;s25;s26s27;s1s2s3s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11925.inp" -scrdir="/scratch/" chk=000213539.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213539 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 19 19 19 16 14 14 14 12 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 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 29 29 29 15 16 8 9 13 7 18 19 16 10 30 31 11 32 33 12 34 35 12 36 37 38 39 14 40 41 15 42 43 44 45 17 18 20 21 22 25 23 46 24 47 26 48 24 49 50 27 51 28 29 28 52 53 1.3428 1.3446 1.3454 1.4794 1.3463 1.5016 1.5009 1.5005 1.3965 1.4154 1.4275 1.3557 1.538 1.111 1.1118 1.5376 1.112 1.1113 1.5335 1.1047 1.109 1.5336 1.1089 1.1047 1.1056 1.1061 1.5378 1.1127 1.1111 1.5222 1.1099 1.1113 1.1028 1.1028 1.4531 1.436 1.4009 1.4084 1.405 1.4148 1.3866 1.0899 1.3858 1.0893 1.4018 1.0943 1.4173 1.0883 1.0919 1.3901 1.094 1.3959 1.5082 1.4028 1.0915 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 15 8 8 9 7 7 18 6 5 5 5 10 10 30 5 5 5 11 11 32 8 8 8 12 12 34 9 9 9 12 12 36 10 10 10 11 11 38 5 5 5 14 14 40 13 13 13 15 15 42 4 4 4 14 14 44 4 4 7 16 16 18 6 6 17 6 6 22 17 17 23 18 18 24 19 19 26 20 20 24 21 21 23 19 19 27 22 22 28 25 25 28 26 26 27 1 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 27 27 27 28 28 28 29 29 29 29 29 29 16 9 13 13 18 19 19 16 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 14 44 45 44 45 45 7 17 17 18 20 20 17 21 21 22 25 25 23 46 46 24 47 47 26 48 48 24 49 49 23 50 50 27 51 51 28 29 29 28 52 52 27 53 53 2 3 26 3 26 26 116.0161 110.9421 110.4498 110.9402 110.6234 119.0103 130.366 106.6657 109.7559 112.7868 107.7774 109.8753 109.3016 107.2441 109.8254 107.8001 112.7175 109.4599 109.9118 107.0276 111.1518 109.6681 109.2354 110.6047 109.5509 106.5117 111.0605 109.2808 109.6993 109.5758 110.6066 106.5043 109.8271 110.1664 110.2297 110.1794 110.2194 106.1628 108.4942 108.7886 113.2815 109.1939 110.3816 106.621 110.7893 110.894 109.8461 109.9098 110.603 104.6395 102.1917 107.8625 108.1145 113.8878 113.8082 110.3499 126.2245 122.2887 111.4866 104.4727 134.8368 120.6901 106.7505 132.6921 120.5529 120.2826 119.7019 120.0152 118.1884 119.8215 121.9901 117.5109 121.0131 121.4759 119.2588 120.5737 120.1664 121.0055 120.1599 118.8345 122.0503 119.4393 118.5105 119.5525 119.9373 120.5097 121.0572 117.8819 121.0598 120.9199 119.6718 119.4082 119.1908 121.537 119.2721 103.5318 103.4021 116.4195 103.7392 114.0878 114.1344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 16 16 16 15 15 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 18 19 7 7 19 19 7 7 18 18 6 6 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 5 5 5 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 4 4 7 7 16 16 20 20 16 16 18 18 6 6 17 17 6 6 25 25 6 6 22 22 17 17 46 46 18 18 47 47 19 19 48 48 20 20 49 49 19 19 51 51 22 22 29 29 22 22 22 28 28 28 25 25 52 52 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 26 26 27 27 27 27 15 15 15 16 16 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 7 7 18 18 18 18 19 19 19 19 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 28 28 28 28 14 44 45 7 17 10 30 31 10 30 31 11 32 33 11 32 33 14 40 41 14 40 41 16 16 17 21 17 21 22 25 22 25 4 17 12 34 35 12 34 35 12 34 35 12 36 37 12 36 37 12 36 37 11 38 39 11 38 39 11 38 39 10 38 39 10 38 39 10 38 39 15 42 43 15 42 43 15 42 43 4 44 45 4 44 45 4 44 45 18 20 18 20 6 21 6 21 23 46 23 46 24 47 24 47 26 48 26 48 27 51 27 51 24 49 24 49 23 50 23 50 28 29 28 29 21 50 21 50 28 52 28 52 27 53 27 53 1 2 3 1 2 3 26 53 26 53 -179.0474 60.6278 -58.7023 -1.2383 178.9419 59.8871 -62.98 178.8327 -176.6692 60.4637 -57.7236 -59.9878 -179.1769 62.9288 176.8505 57.6614 -60.2329 157.6395 38.9558 -79.4237 -78.9157 162.4005 44.0211 0.3484 -179.8274 -0.2516 178.9554 179.9502 -0.8428 164.7215 -15.0675 -15.4944 164.7166 179.8536 -0.3102 -57.4745 179.9093 63.5255 67.0964 -55.5198 -171.9036 -175.4776 61.9062 -54.4777 57.583 -63.4196 -179.8382 175.7491 54.7465 -61.6721 -66.973 172.0244 55.6057 55.1477 176.6858 -66.4816 177.2216 -61.2403 55.5923 -65.6668 55.8714 172.704 -55.1532 -176.6836 66.4822 65.6757 -55.8547 -172.6889 -177.2055 61.2641 -55.5701 -173.2433 64.4246 -50.7507 -54.8159 -177.1479 67.6767 62.0846 -60.2474 -175.4228 -170.2559 -54.2222 73.4482 -47.3518 68.6819 -163.6477 67.6931 -176.2732 -48.6028 -179.9985 0.2579 0.1577 -179.5858 0.0589 -179.2642 179.8475 0.5243 179.442 -0.5248 -0.2693 179.7639 -179.5147 0.4045 -0.3965 179.5227 179.3361 -1.0471 -0.8756 178.7412 -179.7669 0.4829 0.4436 -179.3066 -0.089 179.9613 179.877 -0.0727 0.0391 -179.9763 -179.8796 0.1049 0.7062 -179.667 -178.9122 0.7146 0.2106 -179.7741 -179.8391 0.1762 0.1748 -179.9457 179.9235 -0.1969 -0.0971 179.7884 -179.7119 0.1735 176.81 -62.6387 56.3987 -3.5632 116.9881 -123.9745 -0.3489 179.7629 179.7712 -0.117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 126934 LenC2= 17397 LenP2D= 52390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.73D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00204 0.00304 0.00484 0.00520 0.00547 0.00581 0.00676 0.00739 0.01330 0.01488 0.01602 0.01673 0.01752 0.01859 0.01903 0.01912 0.01986 0.02012 0.02049 0.02070 0.02074 0.02085 0.02117 0.02124 0.02148 0.02150 0.02169 0.02192 0.02222 0.02316 0.02610 0.02886 0.03279 0.03710 0.03956 0.04211 0.04363 0.04432 0.04863 0.04889 0.04982 0.05286 0.05373 0.05468 0.05579 0.05820 0.06046 0.06637 0.07854 0.07951 0.07988 0.08050 0.08440 0.08958 0.09025 0.09159 0.09281 0.10402 0.11048 0.11373 0.11912 0.11959 0.12385 0.12814 0.13347 0.15046 0.15653 0.15774 0.15891 0.15949 0.15998 0.16002 0.16009 0.16028 0.16042 0.18623 0.20868 0.21079 0.21362 0.21934 0.22100 0.22356 0.22531 0.23020 0.23183 0.23866 0.24067 0.24689 0.24709 0.24947 0.25100 0.25303 0.25399 0.25658 0.27152 0.27531 0.28336 0.28419 0.28746 0.29296 0.30088 0.30436 0.31782 0.32055 0.32339 0.32415 0.32433 0.32471 0.32487 0.32547 0.32629 0.32712 0.32726 0.33026 0.33072 0.33168 0.33182 0.33316 0.33368 0.33459 0.33824 0.34316 0.34569 0.34618 0.34672 0.34777 0.34819 0.34940 0.35117 0.35513 0.35717 0.36871 0.39575 0.40700 0.41159 0.41775 0.41854 0.42116 0.43006 0.44114 0.44745 0.45630 0.46289 0.46861 0.47018 0.47793 0.49537 0.52178 0.52803 0.54893 0.56473 0.57459 RFO step: Lambda=-6.37909428D-09. 1 2 0.00082443 0.00000050 0.00000032 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 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 2.67493 2.69599 2.68086 2.81741 2.59301 2.81088 2.80956 2.80248 2.68927 2.66217 2.67818 2.54844 2.91354 2.12402 2.09105 2.91508 2.08652 2.12485 2.92045 2.09211 2.09225 2.91904 2.09226 2.09208 2.09077 2.09779 2.91959 2.09460 2.12328 2.88737 2.08842 2.08771 2.09335 2.09213 2.72936 2.71227 2.67170 2.68028 2.67635 2.68643 2.65846 2.06758 2.66194 2.06328 2.66757 2.06154 2.69523 2.06887 2.07047 2.65944 2.06349 2.67022 2.83753 2.66880 2.06863 2.06641 2.02501 1.93837 1.94338 1.96933 1.93941 2.05379 2.28988 1.83405 1.94266 1.93923 1.88790 1.90043 1.92023 1.87212 1.94193 1.90108 1.93089 1.91062 1.90547 1.87247 1.93150 1.90868 1.89765 1.93378 1.91123 1.87993 1.93615 1.89648 1.90699 1.91139 1.93251 1.87909 1.91700 1.93025 1.90900 1.93017 1.90959 1.86705 1.97315 1.87129 1.94793 1.89711 1.90889 1.86107 1.93635 1.93817 1.90069 1.89206 1.91905 1.87662 1.86327 1.89289 1.89243 1.96047 1.96276 1.88976 2.15696 2.15994 1.96628 1.82955 2.33683 2.11654 1.85518 2.32292 2.10396 2.11598 2.08060 2.08639 2.06091 2.09980 2.12244 2.04899 2.14387 2.08991 2.08517 2.11349 2.08389 2.10317 2.09646 2.08348 2.13218 2.07216 2.07883 2.09447 2.06976 2.11896 2.11922 2.07548 2.08724 2.11157 2.08380 2.08779 2.06890 2.10220 2.11208 1.84208 1.86078 1.96928 1.83997 1.97058 1.97036 -3.13557 1.03146 -1.01694 -0.01605 3.12486 1.02652 -1.09465 3.13803 -3.04613 1.11588 -0.93462 -1.02061 -3.12837 1.10071 3.06642 0.95865 -1.09545 2.88582 0.79535 -1.23665 -1.20390 2.98881 0.95681 0.02303 -3.13194 -0.02312 3.06570 3.13422 -0.06015 2.75926 -0.35941 -0.39892 2.76559 3.12709 -0.01389 -0.99270 -3.12772 1.10712 1.15092 -0.98410 -3.03245 -3.08516 1.06300 -0.98534 0.98468 -1.11745 3.12001 3.08683 0.98470 -1.06102 -1.15139 3.02966 0.98394 0.94457 3.07982 -1.15145 3.06485 -1.08309 0.96883 -1.14712 0.98813 3.04004 -0.94194 -3.07723 1.15373 1.15132 -0.98397 -3.03620 -3.06237 1.08553 -0.96670 -3.01247 1.16522 -0.89800 -0.93688 -3.04237 1.17759 1.08870 -1.01679 -3.08001 -3.09108 -1.01844 1.11873 -0.95850 1.11413 -3.03189 1.08848 -3.12207 -0.98490 -3.14071 0.02636 0.00027 -3.11585 0.01369 -3.08315 3.13380 0.03696 3.09878 -0.03363 -0.01399 3.13678 -3.11331 -0.00255 -0.03055 3.08022 3.12479 -0.05553 -0.03980 3.06307 -3.13250 0.00924 0.03162 -3.10983 -0.01356 3.14118 3.11873 -0.00971 0.00311 3.13901 -3.10866 0.02725 0.02090 3.10876 -3.08264 0.00523 0.01943 -3.11646 -3.13522 0.01207 -0.00390 3.13044 3.13754 -0.01131 0.00664 -3.13112 -3.08087 0.06456 2.63772 -1.55853 0.52644 -0.55660 1.53034 -2.66788 -0.01518 3.12256 3.13368 -0.01176 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00002 -0.00017 -0.00013 0.00000 0.00004 -0.00005 0.00000 -0.00004 0.00001 -0.00008 -0.00022 0.00008 -0.00006 0.00007 0.00005 -0.00008 -0.00010 0.00000 0.00002 -0.00004 -0.00002 0.00005 0.00003 0.00000 -0.00003 -0.00002 0.00014 0.00012 0.00027 -0.00003 -0.00001 -0.00004 -0.00002 0.00003 0.00006 0.00005 0.00007 -0.00003 -0.00001 -0.00020 -0.00017 -0.00187 -0.00203 -0.00189 -0.00171 -0.00187 -0.00173 0.00003 0.00000 0.00000 -0.00003 2.67505 2.69599 2.68070 2.81738 2.59299 2.81087 2.80952 2.80246 2.68933 2.66219 2.67817 2.54841 2.91354 2.12402 2.09105 2.91509 2.08652 2.12485 2.92044 2.09211 2.09225 2.91903 2.09226 2.09208 2.09077 2.09779 2.91957 2.09461 2.12328 2.88738 2.08843 2.08771 2.09334 2.09214 2.72936 2.71228 2.67169 2.68030 2.67636 2.68644 2.65846 2.06758 2.66194 2.06327 2.66753 2.06152 2.69522 2.06887 2.07047 2.65945 2.06348 2.67023 2.83753 2.66879 2.06863 2.06642 2.02504 1.93838 1.94336 1.96934 1.93939 2.05375 2.28996 1.83406 1.94267 1.93924 1.88791 1.90043 1.92021 1.87210 1.94192 1.90109 1.93089 1.91062 1.90547 1.87248 1.93149 1.90868 1.89765 1.93378 1.91123 1.87993 1.93615 1.89648 1.90698 1.91139 1.93251 1.87908 1.91699 1.93024 1.90901 1.93017 1.90960 1.86705 1.97315 1.87129 1.94792 1.89713 1.90888 1.86107 1.93637 1.93818 1.90070 1.89207 1.91901 1.87662 1.86325 1.89290 1.89244 1.96048 1.96274 1.88977 2.15698 2.15992 1.96629 1.82956 2.33677 2.11658 1.85518 2.32297 2.10390 2.11602 2.08059 2.08635 2.06090 2.09979 2.12245 2.04901 2.14390 2.08986 2.08518 2.11356 2.08380 2.10315 2.09647 2.08349 2.13219 2.07214 2.07884 2.09449 2.06975 2.11895 2.11925 2.07557 2.08713 2.11158 2.08379 2.08780 2.06887 2.10223 2.11208 1.84202 1.86079 1.96922 1.84006 1.97054 1.97043 -3.13586 1.03116 -1.01725 -0.01579 3.12501 1.02651 -1.09467 3.13802 -3.04613 1.11587 -0.93463 -1.02060 -3.12836 1.10071 3.06643 0.95867 -1.09544 2.88596 0.79547 -1.23653 -1.20376 2.98894 0.95693 0.02292 -3.13175 -0.02315 3.06567 3.13383 -0.06053 2.75994 -0.35889 -0.39786 2.76649 3.12722 -0.01366 -0.99269 -3.12771 1.10713 1.15095 -0.98407 -3.03242 -3.08516 1.06301 -0.98534 0.98469 -1.11745 3.12002 3.08683 0.98470 -1.06102 -1.15138 3.02967 0.98395 0.94457 3.07981 -1.15146 3.06485 -1.08310 0.96882 -1.14712 0.98812 3.04003 -0.94195 -3.07723 1.15372 1.15131 -0.98396 -3.03620 -3.06237 1.08553 -0.96670 -3.01246 1.16520 -0.89803 -0.93687 -3.04239 1.17757 1.08873 -1.01679 -3.08002 -3.09140 -1.01876 1.11841 -0.95880 1.11384 -3.03218 1.08817 -3.12237 -0.98521 -3.14086 0.02637 0.00002 -3.11594 0.01385 -3.08300 3.13383 0.03697 3.09861 -0.03377 -0.01399 3.13682 -3.11336 -0.00254 -0.03059 3.08023 3.12471 -0.05575 -0.03972 3.06301 -3.13243 0.00929 0.03153 -3.10993 -0.01356 3.14120 3.11869 -0.00973 0.00315 3.13904 -3.10866 0.02723 0.02088 3.10890 -3.08252 0.00550 0.01940 -3.11647 -3.13527 0.01205 -0.00387 3.13050 3.13758 -0.01123 0.00661 -3.13113 -3.08107 0.06439 2.63585 -1.56056 0.52455 -0.55831 1.52847 -2.66961 -0.01515 3.12256 3.13368 -0.01179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000003 0.006523 0.000824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.565690e-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 R50 R51 R52 R53 R54 R55 R56 1 2 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 29 29 29 15 16 8 9 13 7 18 19 16 10 30 31 11 32 33 12 34 35 12 36 37 38 39 14 40 41 15 42 43 44 45 17 18 20 21 22 25 23 46 24 47 26 48 24 49 50 27 51 28 29 28 52 53 1.4155 1.4267 1.4186 1.4909 1.3722 1.4875 1.4868 1.483 1.4231 1.4088 1.4172 1.3486 1.5418 1.124 1.1065 1.5426 1.1041 1.1244 1.5454 1.1071 1.1072 1.5447 1.1072 1.1071 1.1064 1.1101 1.545 1.1084 1.1236 1.5279 1.1051 1.1048 1.1078 1.1071 1.4443 1.4353 1.4138 1.4183 1.4163 1.4216 1.4068 1.0941 1.4086 1.0918 1.4116 1.0909 1.4263 1.0948 1.0956 1.4073 1.092 1.413 1.5016 1.4123 1.0947 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 15 8 8 9 7 7 18 6 5 5 5 10 10 30 5 5 5 11 11 32 8 8 8 12 12 34 9 9 9 12 12 36 10 10 10 11 11 38 5 5 5 14 14 40 13 13 13 15 15 42 4 4 4 14 14 44 4 4 7 16 16 18 6 6 17 6 6 22 17 17 23 18 18 24 19 19 26 20 20 24 21 21 23 19 19 27 22 22 28 25 25 28 26 26 27 1 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 27 27 27 28 28 28 29 29 29 29 29 29 16 9 13 13 18 19 19 16 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 14 44 45 44 45 45 7 17 17 18 20 20 17 21 21 22 25 25 23 46 46 24 47 47 26 48 48 24 49 49 23 50 50 27 51 51 28 29 29 28 52 52 27 53 53 2 3 26 3 26 26 116.0247 111.0605 111.3473 112.8345 111.1201 117.6736 131.2007 105.0831 111.3061 111.1098 108.1685 108.8868 110.0208 107.2643 111.2641 108.9241 110.6319 109.4705 109.1753 107.2848 110.6666 109.3591 108.7273 110.7976 109.5057 107.7118 110.9331 108.6602 109.2624 109.5148 110.7245 107.6637 109.836 110.5949 109.3779 110.5907 109.4116 106.9744 113.0533 107.2172 111.6083 108.6965 109.3712 106.6313 110.9447 111.049 108.9015 108.4068 109.9536 107.5224 106.7574 108.4547 108.4284 112.3265 112.4579 108.2755 123.5846 123.7556 112.6598 104.8257 133.8905 121.2686 106.2938 133.0934 120.5479 121.2366 119.2094 119.5411 118.0814 120.3098 121.6066 117.3987 122.8346 119.7433 119.4713 121.0941 119.3978 120.5027 120.1182 119.3748 122.1648 118.7259 119.1085 120.0042 118.5885 121.4073 121.4225 118.9164 119.5901 120.9839 119.3932 119.6216 118.5393 120.447 121.0133 105.5434 106.6146 112.8315 105.4224 112.9059 112.8932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 16 16 16 15 15 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 18 19 7 7 19 19 7 7 18 18 6 6 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 5 5 5 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 4 4 7 7 16 16 20 20 16 16 18 18 6 6 17 17 6 6 25 25 6 6 22 22 17 17 46 46 18 18 47 47 19 19 48 48 20 20 49 49 19 19 51 51 22 22 29 29 22 22 22 28 28 28 25 25 52 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 26 26 27 27 27 15 15 15 16 16 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 7 7 18 18 18 18 19 19 19 19 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 28 28 28 14 44 45 7 17 10 30 31 10 30 31 11 32 33 11 32 33 14 40 41 14 40 41 16 16 17 21 17 21 22 25 22 25 4 17 12 34 35 12 34 35 12 34 35 12 36 37 12 36 37 12 36 37 11 38 39 11 38 39 11 38 39 10 38 39 10 38 39 10 38 39 15 42 43 15 42 43 15 42 43 4 44 45 4 44 45 4 44 45 18 20 18 20 6 21 6 21 23 46 23 46 24 47 24 47 26 48 26 48 27 51 27 51 24 49 24 49 23 50 23 50 28 29 28 29 21 50 21 50 28 52 28 52 27 53 27 53 1 2 3 1 2 3 26 53 26 -179.655 59.0983 -58.2663 -0.9197 179.041 58.8153 -62.7189 179.7961 -174.5306 63.9352 -53.5499 -58.4766 -179.2426 63.0661 175.6928 54.9269 -62.7645 165.3453 45.5703 -70.8551 -68.9786 171.2463 54.821 1.3196 -179.447 -1.3246 175.6515 179.5778 -3.4461 158.0941 -20.5926 -22.8564 158.4569 179.1691 -0.7956 -56.8774 -179.2051 63.4334 65.9427 -56.385 -173.7465 -176.7666 60.9056 -56.4558 56.4178 -64.0252 178.7636 176.8621 56.4191 -60.7921 -65.97 173.587 56.3758 54.1199 176.4605 -65.9733 175.6031 -62.0563 55.5098 -65.7251 56.6155 174.1817 -53.9691 -176.3122 66.1037 65.9656 -56.3775 -173.9616 -175.4607 62.1961 -55.3879 -172.6019 66.7625 -51.4514 -53.6794 -174.3151 67.471 62.378 -58.2577 -176.4715 -177.1056 -58.3523 64.0982 -54.9183 63.8351 -173.7144 62.3654 -178.8812 -56.4307 -179.9493 1.5106 0.0153 -178.5249 0.7845 -176.6518 179.5537 2.1174 177.5473 -1.9269 -0.8016 179.7242 -178.3797 -0.1459 -1.7503 176.4835 179.0372 -3.1814 -2.2804 175.501 -179.4793 0.5294 1.8114 -178.1799 -0.7772 179.9766 178.6898 -0.5564 0.178 179.8523 -178.1129 1.5614 1.1972 178.119 -176.6222 0.2995 1.1131 -178.5601 -179.6351 0.6918 -0.2234 179.3611 179.7677 -0.6478 0.3806 -179.3999 -176.5207 3.6987 151.1301 -89.297 30.1627 -31.8907 87.6823 -152.8581 -0.8697 178.9095 179.5467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.2501095999997 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0.02098 0.00030 0.00428 0.01821 -0.04070 0.02837 0.01367 0.00765 -0.02507 0.10314 0.03346 -0.02364 0.03128 -0.12513 0.17781 -0.17593 0.02107 0.01907 0.06167 -0.18462 -0.07590 0.11355 -0.02095 0.14093 -0.00745 -0.14245 0.05894 -0.19061 -0.02401 -0.03165 -0.32935 0.11632 -0.10841 -0.01624 -0.07762 0.04381 0.02896 -0.05281 -0.06636 0.12623 0.12984 -0.38422 0.11173 -0.34129 -0.01453 -0.19865 -0.04139 0.32130 -0.24166 0.00788 0.03524 -0.00710 -0.10292 0.13317 0.02390 0.26452 -0.30517 0.76605 -0.52460 0.09345 0.28122 0.43023 -0.01711 0.56436 -0.21893 0.14189 0.03173 -0.01769 -0.01089 0.00131 -0.04124 0.02083 -0.00587 -0.00068 -0.00024 -0.00349 0.00136 0.00845 -0.00718 0.00068 0.00091 0.00095 0.00221 -0.00045 -0.00137 0.00075 -0.00024 -0.00019 0.00003 0.00000 0.00216 0.01612 0.00693 -0.00047 -0.00135 0.00132 -0.00062 0.00049 -0.00198 0.00151 -0.00024 -0.00014 0.00000 0.00004 0.00049 0.00031 0.00001 0.00219 -0.00004 -0.00200 0.00020 0.00012 0.00299 -0.00134 0.00173 0.00083 0.00006 -0.00121 0.00003 -0.00014 -0.00006 -0.00008 0.00001 0.00002 0.00000 0.00008 0.00001 0.00000 0.00001 0.00122 -0.01497 0.00089 -0.00020 -0.00170 -0.00019 -0.00085 0.00156 0.00207 -0.00604 0.00798 -0.00276 -0.00105 -0.00067 0.01412 -0.00448 -0.01000 -0.00364 0.00032 -0.02475 0.00133 0.00555 0.00217 -0.00501 -0.01234 0.00342 -0.00396 -0.00264 0.01638 -0.00656 -0.01420 0.03160 -0.01667 0.05968 0.02241 0.01014 0.00719 -0.02479 -0.00859 -0.05037 0.00063 -0.01783 0.00765 -0.01894 0.00381 -0.02601 -0.01251 0.01646 -0.01038 0.00860 0.02614 -0.05183 0.01673 0.05192 0.12554 0.06507 -0.00782 0.00821 -0.08200 -0.01752 -0.02088 -0.00443 0.01499 -0.03152 0.00577 -0.00100 0.00089 0.00021 -0.00019 -0.00076 -0.00686 -0.00134 -0.00923 0.00175 0.00608 -0.00279 -0.00029 0.00434 0.00156 0.00099 -0.00628 -0.02331 -0.00605 -0.19720 -0.08838 -0.14889 0.10885 0.01527 0.01288 0.11320 0.50722 0.18654 0.17552 0.17688 0.02855 0.11297 0.01993 -0.26890 0.08156 0.14892 0.11995 0.04466 0.02110 -0.29169 0.01566 -0.06509 -0.03470 -0.06409 -0.12466 0.18318 0.14971 0.05064 0.27113 0.05268 0.13746 0.16025 0.09345 0.24427 -0.19775 -0.02783 0.05220 -0.22296 -0.03680 -0.66285 0.23928 0.09762 0.10746 -0.18032 0.65472 -0.63117 -0.23771 -0.41200 0.08003 0.07400 0.26465 -0.11402 -0.02239 -0.12070 0.47275 0.69312 -0.43460 -0.13565 0.63295 0.90284 -0.17227 -0.37008 -0.01839 -0.21650 0.09328 -0.65782 -0.32199 0.28650 -0.47404 -0.28450 0.81694 -0.40254 -1.38531 -1.30430 -0.22195 -0.63599 0.07284 0.65277 -0.00633 -0.37053 -0.19050 -0.06948 0.02925 -0.48994 0.86838 0.21685 -0.77613 0.39657 0.41447 -0.62742 0.66497 0.19652 -0.00266 0.46611 -0.25148 0.46293 0.01073 -0.54857 0.44027 -0.37211 0.57298 0.16867 0.47411 1.47358 -0.50737 -0.00495 0.45659 -0.67441 0.27302 1.15365 -0.87972 0.96459 -0.02273 -1.22290 -0.39111 0.96138 -0.56061 -0.83581 -1.43483 1.38471 -0.61734 -0.23723 0.70871 -0.24312 0.02614 0.35088 0.05683 0.08498 -0.23505 0.97088 0.35915 -0.13381 -0.01433 0.02321 0.32736 -0.13810 -0.07504 0.04715 -0.05987 -0.42693 0.73559 -0.30968 -0.05958 -0.47177 0.90987 0.61920 -0.66333 0.16137 -1.04178 0.00647 0.59374 -0.24873 0.48171 0.05064 0.15049 0.83383 -0.51227 0.40986 0.63849 -0.11321 -0.22483 0.12735 0.01834 -0.09479 0.11459 0.17070 1.02225 0.08046 0.47440 -0.39110 0.08972 0.10985 -1.36853 1.05986 -0.02265 -0.03950 0.35245 0.27395 -0.55753 -0.18641 -0.66834 0.96721 -2.79497 1.90989 -0.23534 -0.69387 -1.08909 -0.38757 -2.03389 0.85315 -0.29510 -0.05933 0.12718 -0.08067 0.06752 -0.12682 -0.07616 0.02318 -0.06487 -0.00053 0.04194 -0.01953 -0.05968 0.16348 -0.01016 -0.01660 -0.01777 -0.03834 0.00694 0.02278 -0.02058 0.01077 0.01169 0.00621 -0.03391 0.03467 -0.09109 -0.02679 -0.04081 -0.00038 -0.00012 -0.00466 -0.01007 0.01883 0.02150 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -4.7492 -0.7742 1.3480 4.9971 -185.3121 -151.4716 -174.5645 7.2991 -0.8287 -3.2099 -14.8627 18.9778 -4.1151 7.2991 -0.8287 -3.2099 -254.0195 31.1307 -17.9462 66.6019 7.3456 36.6926 14.3406 -5.6161 0.6729 -16.7144 -27023.9450 -3316.2162 -472.2736 407.3938 -91.9116 6.4585 -2.2025 -68.3765 78.9609 -4693.4374 -4459.3496 -747.1623 -7.8215 26.9024 7.7719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.2501095999997 AuxInfo=1/0/N:12,23,24,10,11,27,14,28,25,20,21,8,9,13,15,22,26,19,17,18,16,29,1,2,3,7,5,6,4/E:(4,5)(12,13)(23,24,25)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2/rA:53FFFONNN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s8;s9;s10s11;s5;s13;s4s14;s4s7;s16;s6s17;s6;s17;s18;s19;s20;s21s23;s19;s22;s25;s26s27;s1s2s3s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3011975 0.0484829 0.0427544 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= 304 304 304 304 304 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 24753 NPrTT= 126934 LenC2= 17316 LenP2D= 52074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 6.65D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 304 304 304 304 304 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1389.50723270728 -1389.56014316594 -0.052910458664 -1389.88341686748 -0.323273701536 -1389.82854358764 0.054873279840 -1389.98493246000 -0.156388872355 -1389.99446934193 -0.009536881938 -1389.99561737294 -0.001148031003 -1389.99584656264 -0.000229189708 -1389.99586228971 -0.000015727067 -1389.99583978958 0.000022500129 -1389.99584670835 -0.000006918772 -1389.99584434261 0.000002365741 -1389.99584735781 -0.000003015196 -1389.99584742472 -0.000000066914 -1389.99584742842 -0.000000003701 -1389.99584742854 -0.000000000116 -1389.99584742860 -0.000000000058 -1389.99584743 17 1.384422587840e+03 -8.385876230981e+03 3.043490423754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 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. -1.86846332e+00 -3.04599079e-01 5.30330770e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 9 9 9 8 7 7 7 6 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 1 1 1 1 0.031360682 -0.061905918 0.017211431 -0.005120274 0.018478152 -0.072654458 0.008097111 0.059000093 0.045482394 -0.003804539 -0.000456192 -0.000938663 0.001463366 -0.016022330 0.011492814 0.010658516 0.008055251 -0.000709110 -0.020795354 -0.006402458 0.000424435 0.001609227 0.007663237 -0.010029652 0.004347673 0.008571038 -0.011240056 -0.001989027 -0.004441963 -0.004858267 -0.000095920 0.006435710 0.002057407 -0.006161748 0.001511179 -0.000499517 -0.006314416 0.008916995 -0.013070256 -0.003012345 -0.003861987 -0.001126968 -0.005105537 0.012683113 -0.000435431 0.030942721 0.008670789 0.001647626 0.005037365 -0.018708961 0.001402012 -0.004644692 -0.006750829 -0.000536782 -0.013971650 0.010632773 -0.000611080 -0.014683840 -0.002577645 -0.000682499 0.007758047 -0.014332493 0.001184674 0.002976941 0.008637425 -0.001927867 0.006634086 0.011909564 -0.000595649 0.002980603 0.015267312 -0.000504875 -0.013414829 0.001949828 0.000428105 0.009207484 0.001773424 -0.001180977 0.001216716 -0.008801957 0.001939591 0.006451065 -0.011030779 0.002083302 -0.034681739 -0.013754594 0.008749414 0.000037841 -0.001756505 0.005743216 -0.000188043 0.001590056 0.002831876 -0.002823678 -0.003150896 0.000020579 -0.000123669 -0.005508043 0.003210589 -0.000727843 -0.002260752 0.000277935 0.001629679 0.000166049 0.001462387 0.001220681 -0.001723069 0.000168749 -0.000228386 0.000422907 0.002359533 -0.000912984 0.000450831 -0.000398713 0.001252264 -0.001594778 0.001979915 -0.002493358 0.002560977 0.000705292 -0.001533448 -0.001068178 0.004714965 0.003649013 -0.004361170 0.001442246 0.001288911 -0.005381118 0.002351707 -0.000894496 -0.003789238 0.001175049 -0.000801112 -0.003618765 -0.000047982 -0.002579560 0.001839359 -0.000182139 0.000939483 0.006454362 0.001894922 0.000999016 -0.007271105 -0.001233195 -0.000867747 0.004469836 -0.000402991 0.002398158 0.001081109 0.000114727 0.000656044 0.002955720 -0.001048111 -0.000712079 -0.001827283 0.000713591 0.003869622 0.000211922 -0.000355241 0.072654458 0.012203722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1390.02214811242 -1390.02216729857 -0.000019186144 -1390.02216727550 0.000000023066 -1390.02216740654 -0.000000131042 -1390.02216741971 -0.000000013170 -1390.02216743304 -0.000000013327 -1390.02216743330 -0.000000000264 -1390.02216743337 -0.000000000070 -1390.02216743 8 1.383357197066e+03 -8.343289688468e+03 3.022890494912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 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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-24.296881 -18.808553 -14.088812 -14.034308 -13.987832 -10.152127 -9.994503 -9.976695 -9.964429 -9.959129 -9.951399 -9.935966 -9.930699 -9.929749 -9.928283 -9.926236 -9.925447 -9.925139 -9.923399 -9.922121 -9.916111 -9.916053 -9.915075 -9.900478 -9.890670 -9.889969 -9.889845 -1.186170 -1.112962 -1.104752 -0.999292 -0.963303 -0.841050 -0.823812 -0.792894 -0.783545 -0.732654 -0.728971 -0.710150 -0.708342 -0.695777 -0.678844 -0.677260 -0.642238 -0.630908 -0.597279 -0.584070 -0.577407 -0.566821 -0.558180 -0.554399 -0.538705 -0.528063 -0.514257 -0.512986 -0.510415 -0.490448 -0.484693 -0.477022 -0.458663 -0.451415 -0.446912 -0.437621 -0.431591 -0.422991 -0.418560 -0.413788 -0.407281 -0.403020 -0.397875 -0.397165 -0.389117 -0.387864 -0.386948 -0.374647 -0.368409 -0.365547 -0.362591 -0.357950 -0.357304 -0.349756 -0.347763 -0.343141 -0.341149 -0.336806 -0.335498 -0.328829 -0.325339 -0.318227 -0.316335 -0.311468 -0.305586 -0.300699 -0.297027 -0.280126 -0.271410 -0.268877 -0.260661 -0.254311 -0.253791 -0.246590 -0.230343 -0.189292 -0.164815 -0.080325 -0.073800 -0.061652 -0.024851 0.010312 0.028611 0.032858 0.042799 0.049254 0.068532 0.077538 0.079038 0.090930 0.094234 0.098698 0.101859 0.103705 0.106006 0.107158 0.114336 0.117702 0.123427 0.125530 0.129228 0.130353 0.130900 0.138001 0.145616 0.151257 0.153036 0.156060 0.161397 0.172644 0.173055 0.177556 0.178267 0.185674 0.187129 0.190093 0.192690 0.195098 0.197925 0.200584 0.202906 0.209119 0.211379 0.214146 0.220955 0.228495 0.234264 0.235007 0.239025 0.239460 0.245218 0.250324 0.250906 0.253944 0.258471 0.265559 0.270233 0.272383 0.277640 0.285462 0.286675 0.289653 0.290263 0.296690 0.301683 0.302295 0.308859 0.318423 0.322014 0.328655 0.341653 0.342765 0.346064 0.349070 0.353298 0.358407 0.358702 0.362479 0.368129 0.372339 0.374436 0.375957 0.377114 0.379422 0.380234 0.389064 0.393682 0.395275 0.398084 0.406373 0.409539 0.411867 0.427740 0.428544 0.434229 0.437436 0.444754 0.447452 0.453913 0.460656 0.467844 0.477737 0.480065 0.484536 0.491306 0.494148 0.503997 0.505121 0.521919 0.525927 0.536429 0.544416 0.556808 0.561111 0.580401 0.596653 0.602488 0.604400 0.610002 0.636703 0.639871 0.641655 0.659103 0.663553 0.681428 0.684287 0.703962 0.713393 0.723762 0.752070 0.761317 0.778921 0.787590 0.794148 0.822473 0.825883 0.843586 0.844537 0.854293 0.865158 0.870033 0.882109 0.888775 0.914834 0.915984 0.937354 0.942154 0.945972 0.946137 0.958881 0.963139 0.967976 0.975035 0.981632 0.989584 0.999135 1.004570 1.008340 1.025030 1.027542 1.032368 1.043436 1.063510 1.068160 1.087421 1.093060 1.096595 1.107170 1.118230 1.127145 1.128186 1.135207 1.140682 1.142163 1.152887 1.160557 1.167218 1.175675 1.194093 1.199043 1.211114 1.219061 1.246060 1.261574 1.268982 1.278412 1.284989 1.331495 1.378508 1.420874 1.442379 1.454841 1.469817 1.472252 1.542190 1.589463 1.792844 1.805563 1.845017 2.172346 22.225403 22.298924 22.407505 22.477215 22.501657 22.518514 22.542562 22.550346 22.564904 22.584090 22.586941 22.605414 22.620927 22.632170 22.657460 22.667726 22.673725 22.674581 22.688985 22.698353 22.763336 22.777878 31.498144 31.539115 31.557595 41.548719 52.912796 52.930447 53.058609 37.166789 37.166730 37.167170 29.115905 22.045254 22.047039 22.049128 15.964901 15.953294 15.955882 15.953743 15.958781 15.953233 15.952914 15.954564 15.955493 15.951271 15.954221 15.954805 15.958459 15.955056 15.956175 15.958391 15.956142 15.958248 15.956204 15.958645 15.957621 15.957661 3.298675 3.871997 3.882865 2.317243 2.131319 1.689382 1.655058 1.602135 1.847300 1.541242 1.649689 1.704969 1.584404 1.637727 1.736748 1.481262 2.249971 1.650833 1.632958 1.608607 1.946616 1.566826 1.464172 1.666914 1.739493 1.394550 2.237124 2.630890 1.796205 1.292497 1.604815 1.406790 1.442590 1.714685 1.056137 1.230694 1.373801 1.381591 1.296596 1.268460 1.222781 1.308355 1.246251 1.206705 2.086043 2.265162 2.926551 1.256756 1.451957 1.830032 2.120806 1.801974 3.064496 1.641149 1.897579 1.756287 3.148726 1.365322 1.731664 1.721463 1.228918 1.403288 1.426887 1.413208 2.016948 1.148463 1.132558 1.112824 1.388422 1.399625 1.853417 1.416721 1.398015 1.387794 1.411535 1.755353 1.655011 1.679332 1.625974 1.458744 1.673229 1.960582 2.663624 2.884008 3.844295 2.455411 1.956966 1.161405 1.623014 1.567657 1.242532 1.364035 1.968050 1.224607 1.108223 2.013943 1.268585 1.380935 0.975863 1.285624 1.434509 1.308812 1.345572 1.268408 1.454723 1.506674 1.487294 1.310083 1.479664 1.618861 1.734865 1.771537 1.405833 1.611917 1.768694 1.366355 1.295600 1.433646 1.368044 1.219746 1.316233 1.503439 1.649714 1.338866 1.753883 1.745890 1.329314 1.381461 1.431292 1.447692 1.509265 1.476780 1.421964 1.446400 1.495704 1.358773 1.621674 1.430007 1.268348 1.391988 1.438109 1.532404 1.417099 1.438727 1.334986 1.948677 1.625257 1.585406 1.450272 1.791288 1.647331 1.742964 1.632670 1.608038 1.652375 1.637503 1.697436 1.648144 1.553155 2.062823 1.697533 1.836275 1.595188 2.119672 1.857888 2.084576 2.143940 2.004876 1.793968 2.053023 1.740816 1.919084 2.204284 2.501305 2.193614 2.167224 2.085275 1.660040 2.172112 1.925936 2.209025 1.985858 2.481943 2.392196 2.098196 2.121569 2.068922 2.132274 2.171492 1.876283 2.211325 1.836334 2.204455 2.258478 2.206417 2.284115 2.158996 3.141563 2.872875 2.477005 2.041858 2.197052 2.001523 2.193367 2.398971 2.403650 2.836001 1.990490 2.474240 2.210034 2.869483 3.179496 3.019960 2.351897 2.539733 2.720291 2.864149 2.755799 2.685059 3.169103 2.642999 2.739799 2.777838 2.984564 2.835661 3.000915 3.115603 2.925263 2.994263 2.983829 3.043741 2.929750 2.967043 2.778142 2.954095 3.050960 3.015423 3.006527 2.871421 3.009368 2.714272 2.890581 3.060224 2.915403 2.931569 2.788873 3.017729 2.716689 2.789111 2.858301 2.969283 2.947323 2.936698 2.827594 2.636530 2.931798 2.747425 2.767291 3.026744 2.778402 2.748493 2.808395 2.924660 2.765691 2.738293 2.904422 2.766726 2.837683 2.772334 2.995336 3.277521 2.994149 3.436325 3.265180 4.100914 3.899360 5.368218 6.324483 6.354216 6.451343 57.406704 57.410008 57.395257 57.407123 57.409038 57.411411 57.406289 57.408193 57.401813 57.403538 57.409429 57.406689 57.400823 57.394478 57.389436 57.388749 57.387390 57.372060 57.396223 57.397109 57.384863 57.383647 80.088570 80.049323 80.072301 105.842248 135.440763 135.438440 135.432570 1.383357197066D+03 PT13081.100S 2017-11-17T00:30:26.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13094 0.86128 1.02825 0.89167 1.25343 1.28730 1.40907 0.38598 0.39928 0.49210 1.13095 0.86129 1.02744 0.89862 1.40861 1.38647 1.15285 0.48757 0.47800 0.30859 1.13095 0.86129 1.02703 0.89902 1.37538 1.23407 1.33883 0.46846 0.36918 0.43976 1.13231 0.85933 0.94843 0.88726 1.01948 1.12568 1.30265 0.19187 0.31475 0.45075 1.15954 0.83071 0.83930 0.79402 0.88417 0.99081 1.09434 0.06646 0.16026 0.26125 1.15918 0.83099 0.82237 0.76052 0.92135 0.97228 1.17455 0.08889 0.14611 0.41648 1.15987 0.83015 0.88768 0.82780 0.79735 1.11654 0.95713 -0.03650 0.23073 0.33329 1.17436 0.81419 0.73227 0.62439 0.86481 0.83198 0.92460 0.08291 0.12326 0.20222 1.17435 0.81419 0.73153 0.62937 0.89279 0.89181 0.84103 0.08983 0.15830 0.13426 1.17428 0.81422 0.72398 0.61973 0.86868 0.90470 0.89203 0.08094 0.15879 0.15801 1.17428 0.81423 0.72390 0.62163 0.85985 0.88660 0.91960 0.06173 0.15110 0.19075 1.17428 0.81428 0.72463 0.60528 0.89499 0.87842 0.89096 0.17312 0.10411 0.13917 1.17435 0.81418 0.73151 0.63082 0.80053 0.89436 0.93037 0.03216 0.12582 0.21477 1.17426 0.81414 0.72535 0.61744 0.84878 0.88855 0.93658 0.05905 0.13282 0.21119 1.17442 0.81409 0.74950 0.63517 0.86356 0.74317 0.97756 0.06530 0.05900 0.21955 1.17428 0.81398 0.77783 0.22885 0.81391 0.90787 0.84771 -0.00098 0.11514 0.20085 1.17425 0.81381 0.74726 0.48656 0.88647 0.92968 0.83184 -0.07719 -0.03490 0.23568 1.17431 0.81391 0.75932 0.33508 0.95654 0.81064 0.83157 -0.14481 -0.02123 0.20037 1.17435 0.81404 0.76749 0.27796 0.88056 0.88206 0.82548 -0.15012 -0.10995 0.15006 1.17435 0.81401 0.75406 0.53582 0.95785 0.91585 0.75615 0.16255 0.05162 0.22404 1.17430 0.81405 0.75222 0.49789 0.93224 0.92412 0.79397 0.12452 -0.00261 0.24752 1.17426 0.81391 0.74553 0.57055 0.90836 0.94202 0.80417 0.09390 0.16191 0.23248 1.17436 0.81415 0.75362 0.51802 0.90931 0.94462 0.77296 -0.04763 0.15227 0.24660 1.17439 0.81410 0.75495 0.53699 0.93275 0.92921 0.75492 0.06337 0.05034 0.23871 1.17434 0.81404 0.75334 0.55000 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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 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13103 0.86124 1.03049 0.91213 1.27094 1.31149 1.32770 0.41542 0.45021 0.45392 1.13104 0.86124 1.03138 0.91305 1.41295 1.38108 1.11035 0.49894 0.49086 0.33366 1.13102 0.86124 1.02983 0.91353 1.38210 1.12009 1.40801 0.48273 0.34238 0.50083 1.13233 0.85934 0.94783 0.89523 1.00112 1.12666 1.30409 0.20029 0.32840 0.45549 1.15943 0.83083 0.83143 0.76995 0.89035 0.98609 1.12626 0.05449 0.14178 0.27810 1.15918 0.83098 0.82231 0.76326 0.91434 0.97469 1.17612 0.10586 0.13542 0.42258 1.15994 0.83006 0.89410 0.83526 0.78655 1.10745 0.95669 -0.02097 0.21471 0.33392 1.17435 0.81419 0.73172 0.62466 0.87712 0.81923 0.92574 0.08260 0.10964 0.20747 1.17434 0.81421 0.73084 0.63065 0.88507 0.89834 0.84414 0.07834 0.16024 0.13766 1.17429 0.81423 0.72380 0.62462 0.86001 0.90660 0.89281 0.07023 0.16397 0.16177 1.17429 0.81423 0.72375 0.62546 0.85735 0.88272 0.91982 0.06519 0.14576 0.19152 1.17430 0.81428 0.72425 0.61300 0.89497 0.86902 0.88970 0.18094 0.09277 0.14451 1.17434 0.81420 0.73112 0.62468 0.79970 0.89311 0.93235 0.02618 0.12445 0.20617 1.17425 0.81416 0.72454 0.62176 0.84747 0.88800 0.94183 0.06299 0.12918 0.21689 1.17443 0.81412 0.74656 0.63478 0.85829 0.74267 0.97542 0.06192 0.06527 0.20485 1.17431 0.81396 0.77841 0.24769 0.80633 0.90955 0.84403 -0.00036 0.10411 0.19991 1.17425 0.81382 0.74676 0.49121 0.88375 0.92834 0.83506 -0.08178 -0.04687 0.23738 1.17432 0.81392 0.75954 0.34025 0.95563 0.80974 0.83002 -0.14869 -0.02621 0.19715 1.17435 0.81407 0.76630 0.29443 0.88603 0.86798 0.83169 -0.13624 -0.08503 0.11693 1.17439 0.81403 0.75375 0.55177 0.95106 0.90894 0.75001 0.15545 0.05510 0.22748 1.17433 0.81410 0.75059 0.52107 0.92783 0.91355 0.79065 0.13665 0.01943 0.25133 1.17429 0.81395 0.74565 0.58929 0.90116 0.93132 0.80768 0.11287 0.18048 0.23254 1.17440 0.81418 0.75324 0.53004 0.90106 0.93914 0.76902 -0.04077 0.15119 0.24974 1.17443 0.81413 0.75625 0.53910 0.92918 0.91844 0.74931 0.06712 0.03483 0.24165 1.17436 0.81405 0.75454 0.55906 0.95646 0.88795 0.77430 0.17648 0.07639 0.21746 1.17428 0.81402 0.75438 0.40701 0.86169 0.92916 0.84181 -0.11737 -0.15078 0.16077 1.17441 0.81412 0.75569 0.52962 0.90573 0.92370 0.77853 -0.04260 0.12469 0.22374 1.17436 0.81406 0.75156 0.56827 0.92777 0.90546 0.78458 0.12128 0.12857 0.20243 1.17490 0.81367 0.81366 0.37884 0.88525 0.68195 0.71165 0.10843 0.10197 0.08541 0.51017 0.32305 0.51745 0.27115 0.51941 0.26920 0.50972 0.32424 0.51384 0.29365 0.51208 0.28237 0.51204 0.28189 0.51388 0.29341 0.51556 0.26965 0.51301 0.29839 0.51580 0.28256 0.51050 0.31782 0.51338 0.26754 0.50969 0.25853 0.51296 0.27040 0.51291 0.26270 0.51273 0.22785 0.51516 0.23968 0.51260 0.22448 0.51499 0.25353 0.51492 0.25508 0.50966 0.20372 0.51456 0.24812 0.51174 0.22283 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 F F F O N N N C 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 H H H H -0.164558 -0.164555 -0.171763 -0.250776 -0.068719 -0.304752 -0.097717 -0.366732 -0.353829 -0.392313 -0.400093 -0.397747 -0.326291 -0.421052 -0.278313 0.122061 0.018080 0.294335 0.469480 -0.341985 -0.299526 -0.489234 -0.241243 -0.224419 -0.391056 0.325028 -0.187624 -0.378364 0.244275 0.166781 0.211404 0.211387 0.166031 0.192514 0.205554 0.206077 0.192713 0.214797 0.188602 0.201645 0.171681 0.219082 0.231779 0.216635 0.224384 0.259419 0.245163 0.262922 0.231472 0.229998 0.286616 0.237323 0.265423 0.00000 -1.79699964e+00 -7.08985870e-02 7.30846385e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5675 -0.1802 1.8576 4.9341 -186.1410 -152.9012 -175.2157 11.1505 2.3258 -4.0315 -14.7217 18.5181 -3.7964 11.1505 2.3258 -4.0315 -237.0361 41.0724 -7.9139 62.5402 37.4096 56.0966 14.5934 -3.9885 9.7900 -21.2515 -26637.8386 -3703.5332 -526.9122 562.3637 129.2847 18.6363 -69.0824 37.9064 -0.4315 -4769.5645 -4445.2637 -836.0822 -42.6624 85.0263 11.7035 0 -1390.0221674 9.232E-9 6.192E-6 -10.9452112,13.7677659,-2.8225547,8.2900972,1.7291466,-2.9973492 C01 [X(C22H24F3N3O1)] -1.7969996 -0.0708986 0.7308464 @ 0.000017621 -0.000022378 0.000010148 0.000000032 -0.000005672 -0.000000078 -0.000011061 -0.000018142 -0.000000180 0.000001374 0.000000482 -0.000004048 -0.000001193 0.000012439 0.000001269 0.000007789 -0.000002396 0.000008972 -0.000005263 0.000005571 -0.000006410 -0.000003224 -0.000002850 0.000001867 0.000002282 -0.000000102 0.000004391 0.000000518 0.000002434 0.000000255 0.000000433 -0.000001435 -0.000002725 0.000001190 -0.000000131 0.000001216 0.000006785 0.000000096 0.000000648 -0.000004050 -0.000002419 0.000004071 -0.000000663 0.000000901 0.000001102 -0.000002629 -0.000002805 0.000012856 0.000005493 0.000004045 -0.000008206 0.000001745 -0.000003503 0.000002396 -0.000005281 -0.000001772 -0.000016295 -0.000002626 -0.000002325 0.000000790 -0.000001073 -0.000001641 0.000004982 0.000007393 -0.000008992 0.000012086 0.000001587 0.000000391 0.000003762 -0.000000572 -0.000000485 -0.000000491 0.000000467 -0.000005739 -0.000003321 -0.000007153 0.000018549 -0.000007403 -0.000000822 -0.000000102 0.000001456 0.000007010 -0.000008795 -0.000006583 -0.000017228 0.000042543 -0.000013785 -0.000000398 -0.000000060 -0.000001350 -0.000002036 0.000000793 -0.000001149 0.000001834 -0.000000304 0.000000356 0.000001046 -0.000001623 -0.000001329 -0.000001290 0.000002005 -0.000000090 -0.000000505 0.000002487 0.000000490 -0.000000315 0.000001370 0.000001620 -0.000000168 0.000000215 0.000002420 0.000000066 0.000001370 0.000000234 -0.000000268 0.000000184 0.000000733 -0.000002072 -0.000000611 -0.000002822 -0.000002135 0.000001735 -0.000001008 -0.000001237 0.000001154 0.000002953 0.000002059 0.000000680 0.000001184 0.000001199 0.000001208 -0.000000246 -0.000001369 -0.000001114 0.000000085 0.000000161 -0.000001027 0.000001928 0.000000798 0.000002089 -0.000000907 0.000004668 -0.000001463 -0.000003633 0.000000772 -0.000000513 0.000003963 0.000001170 -0.000001725 0.000001955 0.000000529 0.000001695 -0.000000427 -0.000000288 -0.000001304 -0.000004171 -0.000001103 -0.000003005 -0.000003530 379.2501095999997 AuxInfo=1/0/N:12,23,24,10,11,27,14,28,25,20,21,8,9,13,15,22,26,19,17,18,16,29,1,2,3,7,5,6,4/E:(4,5)(12,13)(23,24,25)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2/rA:53FFFONNN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s8;s9;s10s11;s5;s13;s4s14;s4s7;s16;s6s17;s6;s17;s18;s19;s20;s21s23;s19;s22;s25;s26s27;s1s2s3s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000213539 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H24F3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.2501095999997 0 1 AuxInfo=1/0/N:12,23,24,10,11,27,14,28,25,20,21,8,9,13,15,22,26,19,17,18,16,29,1,2,3,7,5,6,4/E:(4,5)(12,13)(23,24,25)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2/rA:53FFFONNN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s8;s9;s10s11;s5;s13;s4s14;s4s7;s16;s6s17;s6;s17;s18;s19;s20;s21s23;s19;s22;s25;s26s27;s1s2s3s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3912.inp" -scrdir="/scratch/" chk=000213539-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 000213539 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 19 19 19 16 14 14 14 12 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 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000075 0.000013 0.080008 0.015764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.859760e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2547.0198430540 338 792 338 106 106 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C22H24F3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.2501095999997 AuxInfo=1/0/N:12,23,24,10,11,27,14,28,25,20,21,8,9,13,15,22,26,19,17,18,16,29,1,2,3,7,5,6,4/E:(4,5)(12,13)(23,24,25)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2/rA:53FFFONNN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s8;s9;s10s11;s5;s13;s4s14;s4s7;s16;s6s17;s6;s17;s18;s19;s20;s21s23;s19;s22;s25;s26s27;s1s2s3s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3011975 0.0484829 0.0427544 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= 24753 NPrTT= 126934 LenC2= 17316 LenP2D= 52074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 6.65D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 304 304 304 304 304 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1389.53949904464 -1389.56700090660 -0.027501861964 -1389.92286672693 -0.355865820330 -1389.89649857619 0.026368150744 -1390.00765256536 -0.111153989175 -1390.02046229346 -0.012809728099 -1390.02164223615 -0.001179942690 -1390.02186369126 -0.000221455103 -1390.02188152644 -0.000017835184 -1390.02214628510 -0.000264758655 -1390.02215335598 -0.000007070884 -1390.02215054212 0.000002813862 -1390.02215416207 -0.000003619950 -1390.02215424700 -0.000000084937 -1390.02215425121 -0.000000004206 -1390.02215425139 -0.000000000184 -1390.02215425140 -0.000000000007 -1390.02215425150 -0.000000000103 -1390.02215425 18 1.383357245514e+03 -8.343289812223e+03 3.022890569403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 402653184 MDV= 402418403 LenX= 402418403 LenY= 402303718 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652312 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= 560000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 7.00D+02 1.30D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 2.27D+02 2.83D+00. 159 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 1.10D+00 7.72D-02. 159 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 5.94D-04 2.89D-03. 106 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 1.29D-07 2.52D-05. 15 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 1.26D-11 2.70D-07. 3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 3.86D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.81D-14 Solved reduced A of dimension 760 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.583 22.549 321.689 -0.488 16.079 153.326 584.938 52.504 624.506 -4.418 51.646 265.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9267.300S 2017-11-17T01:09:18.000+01:00 -24.30462 -24.30423 -24.29688 -18.80855 -14.08881 -14.03431 -13.98783 -10.15213 -9.99450 -9.97670 -9.96443 -9.95913 -9.95140 -9.93597 -9.93070 -9.92975 -9.92828 -9.92624 -9.92545 -9.92514 -9.92340 -9.92212 -9.91611 -9.91605 -9.91508 -9.90048 -9.89067 -9.88997 -9.88985 -1.18617 -1.11296 -1.10475 -0.99929 -0.96330 -0.84105 -0.82381 -0.79289 -0.78354 -0.73265 -0.72897 -0.71015 -0.70834 -0.69578 -0.67884 -0.67726 -0.64224 -0.63091 -0.59728 -0.58407 -0.57741 -0.56682 -0.55818 -0.55440 -0.53870 -0.52806 -0.51426 -0.51299 -0.51041 -0.49045 -0.48469 -0.47702 -0.45866 -0.45141 -0.44691 -0.43762 -0.43159 -0.42299 -0.41856 -0.41379 -0.40728 -0.40302 -0.39787 -0.39716 -0.38912 -0.38786 -0.38695 -0.37465 -0.36841 -0.36555 -0.36259 -0.35795 -0.35730 -0.34976 -0.34776 -0.34314 -0.34115 -0.33681 -0.33550 -0.32883 -0.32534 -0.31823 -0.31633 -0.31147 -0.30559 -0.30070 -0.29703 -0.28013 -0.27141 -0.26888 -0.26066 -0.25431 -0.25379 -0.24659 -0.23034 -0.18929 -0.16481 -0.08033 -0.07380 -0.06165 -0.02485 0.01031 0.02861 0.03286 0.04280 0.04925 0.06853 0.07754 0.07904 0.09093 0.09423 0.09870 0.10186 0.10370 0.10601 0.10716 0.11434 0.11770 0.12343 0.12553 0.12923 0.13035 0.13090 0.13800 0.14562 0.15126 0.15304 0.15606 0.16140 0.17264 0.17306 0.17756 0.17827 0.18567 0.18713 0.19009 0.19269 0.19510 0.19793 0.20058 0.20291 0.20912 0.21138 0.21415 0.22096 0.22850 0.23426 0.23501 0.23903 0.23946 0.24522 0.25033 0.25091 0.25394 0.25847 0.26556 0.27023 0.27238 0.27764 0.28547 0.28667 0.28965 0.29026 0.29669 0.30168 0.30229 0.30886 0.31842 0.32202 0.32866 0.34165 0.34277 0.34607 0.34907 0.35330 0.35841 0.35870 0.36248 0.36813 0.37234 0.37444 0.37596 0.37712 0.37943 0.38024 0.38906 0.39368 0.39528 0.39809 0.40637 0.40954 0.41187 0.42774 0.42855 0.43423 0.43744 0.44476 0.44746 0.45391 0.46066 0.46785 0.47774 0.48006 0.48453 0.49131 0.49415 0.50399 0.50512 0.52192 0.52592 0.53643 0.54441 0.55681 0.56111 0.58040 0.59665 0.60249 0.60440 0.61000 0.63670 0.63987 0.64164 0.65909 0.66355 0.68143 0.68429 0.70396 0.71339 0.72376 0.75207 0.76132 0.77892 0.78759 0.79416 0.82247 0.82588 0.84359 0.84454 0.85429 0.86516 0.87003 0.88211 0.88877 0.91483 0.91599 0.93735 0.94215 0.94598 0.94614 0.95888 0.96314 0.96798 0.97504 0.98163 0.98959 0.99913 1.00457 1.00834 1.02503 1.02755 1.03237 1.04344 1.06351 1.06816 1.08742 1.09306 1.09660 1.10717 1.11823 1.12714 1.12819 1.13521 1.14068 1.14216 1.15289 1.16056 1.16722 1.17568 1.19410 1.19905 1.21111 1.21906 1.24606 1.26157 1.26898 1.27841 1.28499 1.33150 1.37851 1.42087 1.44238 1.45484 1.46982 1.47225 1.54219 1.58947 1.79284 1.80556 1.84501 2.17234 22.22540 22.29893 22.40751 22.47721 22.50166 22.51851 22.54256 22.55035 22.56491 22.58409 22.58694 22.60541 22.62093 22.63217 22.65746 22.66773 22.67373 22.67458 22.68899 22.69835 22.76334 22.77788 31.49814 31.53912 31.55760 41.54872 52.91279 52.93045 53.05861 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 F F F O N N N C 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 H H H H -0.164558 -0.164550 -0.171765 -0.250780 -0.068702 -0.304766 -0.097710 -0.366738 -0.353888 -0.392276 -0.400035 -0.397795 -0.326297 -0.421051 -0.278307 0.122060 0.018073 0.294307 0.469464 -0.341977 -0.299512 -0.489195 -0.241239 -0.224413 -0.391101 0.325060 -0.187609 -0.378359 0.244260 0.166781 0.211407 0.211397 0.166040 0.192508 0.205543 0.206065 0.192713 0.214799 0.188606 0.201648 0.171678 0.219084 0.231780 0.216638 0.224383 0.259418 0.245160 0.262915 0.231470 0.229998 0.286631 0.237316 0.265419 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 F F F O N N N C C C C C C C C C C C C C C C C C C C C C C -0.164558 -0.164550 -0.171765 -0.250780 -0.068702 -0.304766 -0.097710 0.011451 0.023549 0.005776 -0.001258 0.005610 0.047030 0.029813 0.162714 0.122060 0.018073 0.294307 0.469464 -0.082559 -0.054353 -0.226280 -0.009769 0.005585 -0.104469 0.325060 0.049706 -0.112941 0.244260 0.00000 1.80139813e+00 -9.03975528e-02 -7.17778507e-01 3.64582525e+02 2.25490842e+01 3.21689001e+02 -4.88288490e-01 1.60794628e+01 1.53326273e+02 -3.6040 -2.2067 -0.0008 0.0004 0.0005 4.0410 9.9843 12.3028 21.9332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4343 11.9891 21.7522 24.0386 31.9792 58.1476 63.4372 67.2177 86.4931 86.7759 118.2671 126.4478 141.8461 165.3136 174.0729 192.0938 220.2516 229.7304 242.4574 243.5450 279.1850 299.9048 305.3082 309.4785 340.8473 357.8549 381.4484 385.5806 408.9412 422.8028 425.5883 430.4837 449.1086 470.0147 482.4385 519.1103 556.7029 558.7643 573.2327 582.8430 607.1763 619.8609 634.1747 642.9460 668.7867 695.9686 727.9851 747.6488 755.1085 759.3741 761.4783 770.4358 805.6639 805.9876 821.0849 850.6000 857.4430 857.5583 870.7773 887.9236 910.0383 920.1496 921.9078 949.5668 950.3966 960.5709 983.3592 984.8037 986.4880 990.4566 994.9913 1010.5860 1016.2989 1034.2631 1042.8173 1055.5407 1070.5101 1072.8493 1088.6534 1103.3339 1105.6187 1108.3399 1123.6330 1129.4036 1148.3755 1154.0100 1158.4218 1171.1145 1181.6790 1182.8537 1204.1991 1227.7269 1259.2429 1264.6854 1269.2857 1270.9741 1279.7688 1283.2920 1288.6692 1302.1040 1314.6498 1332.4980 1342.1157 1346.3558 1350.7677 1353.9363 1367.4263 1374.5855 1385.8130 1397.1711 1398.3104 1412.4628 1427.3344 1451.8696 1453.0118 1459.5023 1461.3745 1468.2511 1472.2186 1473.3169 1478.9945 1479.9636 1488.5869 1492.0193 1509.0190 1583.0505 1598.2080 1620.2371 1626.3100 2810.3497 2813.2100 2831.6862 2967.1055 2981.9968 2985.7110 2987.1390 2998.5828 3012.0519 3020.3428 3034.0518 3039.8852 3044.2883 3046.7448 3055.6658 3082.4419 3137.7112 3149.9096 3153.4037 3171.7046 3175.6805 3183.4328 3191.1707 3199.8654 14.9652 6.3439 3.7883 5.1274 4.3641 4.9044 5.7253 3.9954 2.4623 3.0731 3.0681 6.7114 4.6549 4.9906 2.7590 6.2060 5.3279 2.2137 3.6213 5.0979 5.8197 2.1563 6.0687 5.1157 7.6855 5.9550 2.0614 4.7684 6.5216 3.1966 3.3500 4.4786 2.9691 2.9044 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