Gaussian 09 GINC-KIMIK2031 CBGUSER 000213538 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 367.2394095999997 0 1 AuxInfo=1/0/N:12,22,23,10,11,26,27,24,19,20,8,9,13,14,21,25,18,16,17,15,28,1,2,3,7,5,6,4/E:(4,5)(11,12)(22,23,24)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2/rA:50FFFONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s8;s9;s10s11;s5;s4s13;s4s7;s15;s6s16;s6;s16;s17;s18;s19;s20s22;s18;s21;s24;s25s26;s1s2s3s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30042.inp" -scrdir="/scratch/" chk=000213538.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 000213538 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 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 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 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 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 (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 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 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 28 28 14 15 8 9 13 7 17 18 15 10 29 30 11 31 32 12 33 34 12 35 36 37 38 14 39 40 41 42 16 17 19 20 21 24 22 43 23 44 25 45 23 46 47 26 48 27 28 27 49 50 1.3428 1.3447 1.3454 1.4803 1.3457 1.5009 1.5004 1.4967 1.3963 1.4155 1.4278 1.3552 1.5376 1.1114 1.1116 1.5381 1.112 1.111 1.5336 1.1049 1.1088 1.5335 1.109 1.1049 1.1057 1.1062 1.5337 1.112 1.1115 1.1021 1.1017 1.4533 1.4362 1.4008 1.4085 1.4048 1.4152 1.3866 1.0896 1.3856 1.0898 1.402 1.0946 1.4173 1.0882 1.0918 1.3898 1.0947 1.3956 1.5081 1.403 1.0916 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 9 7 7 17 6 5 5 5 10 10 29 5 5 5 11 11 31 8 8 8 12 12 33 9 9 9 12 12 35 10 10 10 11 11 37 5 5 5 14 14 39 4 4 4 13 13 41 4 4 7 15 15 17 6 6 16 6 6 21 16 16 22 17 17 23 18 18 25 19 19 23 20 20 22 18 18 26 21 21 27 24 24 27 25 25 26 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 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 28 28 28 15 9 13 13 17 18 18 15 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 12 35 36 35 36 36 11 37 38 37 38 38 14 39 40 39 40 40 13 41 42 41 42 42 7 16 16 17 19 19 16 20 20 21 24 24 22 43 43 23 44 44 25 45 45 23 46 46 22 47 47 26 48 48 27 28 28 27 49 49 26 50 50 2 3 25 3 25 25 116.1952 111.2866 110.8808 111.1245 110.5907 118.8855 130.5238 106.723 109.6834 112.6966 107.8667 109.8886 109.5717 107.047 109.6369 107.7857 112.7431 109.3776 109.9126 107.2931 111.0469 109.663 109.3479 110.6006 109.592 106.4777 111.1801 109.2813 109.6209 109.5691 110.5951 106.4742 109.8863 110.1622 110.2171 110.15 110.2256 106.1403 106.1647 114.2888 111.5199 109.9616 109.3234 105.5635 101.7512 108.7442 108.3414 113.3958 113.8765 110.1961 126.225 122.3132 111.4616 104.4703 134.8253 120.7039 106.7536 132.7522 120.4906 120.38 119.6477 119.972 118.215 119.8184 121.9666 117.5674 120.9726 121.4599 119.285 120.6232 120.0911 120.984 120.1821 118.8339 122.038 119.446 118.516 119.5739 119.9627 120.4629 121.0662 117.861 121.072 120.929 119.6566 119.4143 119.1697 121.5604 119.2699 103.511 103.4029 116.4383 103.7171 114.1065 114.1324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 17 18 7 7 18 18 7 7 17 17 6 6 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 5 5 5 39 39 39 40 40 40 4 4 7 7 15 15 19 19 15 15 17 17 6 6 16 16 6 6 24 24 6 6 21 21 16 16 43 43 17 17 44 44 18 18 45 45 19 19 46 46 18 18 48 48 21 21 28 28 21 21 21 27 27 27 24 24 49 49 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 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 14 14 14 15 15 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 7 7 17 17 17 17 18 18 18 18 15 15 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 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 27 27 27 27 13 41 42 7 16 10 29 30 10 29 30 11 31 32 11 31 32 14 39 40 14 39 40 15 15 16 20 16 20 21 24 21 24 4 16 12 33 34 12 33 34 12 33 34 12 35 36 12 35 36 12 35 36 11 37 38 11 37 38 11 37 38 10 37 38 10 37 38 10 37 38 4 41 42 4 41 42 4 41 42 17 19 17 19 6 20 6 20 22 43 22 43 23 44 23 44 25 45 25 45 26 48 26 48 23 46 23 46 22 47 22 47 27 28 27 28 20 47 20 47 27 49 27 49 26 50 26 50 1 2 3 1 2 3 25 50 25 50 -178.6559 -58.7295 61.0445 -0.5882 179.5531 59.9154 -62.8532 179.1978 -175.8487 61.3827 -56.5663 -59.7628 -178.7375 63.0351 176.1391 57.1644 -61.063 94.5401 -26.8438 -146.4717 -141.1318 97.4844 -22.1435 0.2816 -179.7767 -0.1951 179.095 179.872 -0.8379 167.3194 -12.4851 -12.7523 167.4432 179.8695 -0.2589 -57.4516 -179.9888 63.6068 66.9648 -55.5723 -171.9767 -175.6812 61.7817 -54.6227 57.2702 -63.801 179.8609 175.2585 54.1873 -62.1509 -67.1894 171.7394 55.4012 55.2502 176.7876 -66.4173 177.2429 -61.2197 55.5753 -65.6646 55.8728 172.6679 -55.2033 -176.7479 66.4592 65.699 -55.8457 -172.6386 -177.2299 61.2254 -55.5674 -172.3324 71.0761 -56.0001 -48.2128 -164.8043 68.1195 67.2458 -49.3457 -176.422 -179.9822 0.2983 0.1404 -179.5792 0.0354 -179.3596 179.804 0.409 179.4802 -0.4706 -0.2039 179.8453 -179.5251 0.422 -0.314 179.6332 179.4353 -0.882 -0.7608 178.9219 -179.8025 0.4688 0.3921 -179.3365 -0.0776 179.9795 179.8721 -0.0708 0.0335 -179.985 -179.9133 0.0682 0.6045 -179.7028 -179.0798 0.6128 0.1679 -179.8138 -179.8885 0.1299 0.1475 -179.9326 179.8748 -0.2054 -0.0725 179.8177 -179.7553 0.1349 177.4075 -62.0391 56.9815 -2.8999 117.6535 -123.3259 -0.3081 179.7992 179.7719 -0.1208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 300 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 16718 LenP2D= 50633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.59D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00363 0.00483 0.00496 0.00539 0.00617 0.00747 0.00752 0.01358 0.01472 0.01539 0.01669 0.01714 0.01829 0.01843 0.01956 0.01976 0.02033 0.02045 0.02059 0.02065 0.02093 0.02105 0.02123 0.02129 0.02145 0.02155 0.02161 0.02186 0.02230 0.02379 0.02862 0.03006 0.03970 0.04256 0.04439 0.04602 0.04882 0.04986 0.05365 0.05478 0.05491 0.05555 0.05832 0.06038 0.06615 0.07895 0.07939 0.07973 0.08453 0.08701 0.08849 0.08949 0.09140 0.10266 0.10625 0.11001 0.11952 0.12350 0.12488 0.13349 0.15061 0.15179 0.15845 0.15932 0.15994 0.15998 0.16000 0.16001 0.16007 0.16014 0.18287 0.20535 0.21336 0.21796 0.22009 0.22107 0.22662 0.22860 0.23818 0.23997 0.24742 0.24798 0.24987 0.24999 0.25000 0.25086 0.25262 0.25583 0.27024 0.27516 0.28326 0.28383 0.28941 0.29076 0.30718 0.31651 0.32058 0.32395 0.32410 0.32434 0.32459 0.32493 0.32567 0.32714 0.32747 0.33004 0.33052 0.33147 0.33155 0.33440 0.33478 0.33925 0.34239 0.34475 0.34607 0.34629 0.34707 0.34826 0.34901 0.35009 0.35580 0.35618 0.36885 0.39555 0.40692 0.41176 0.41630 0.41695 0.42121 0.42880 0.44238 0.44769 0.45650 0.45852 0.46818 0.47080 0.48002 0.50217 0.53001 0.53858 0.56052 0.56110 0.58602 RFO step: Lambda=-2.63801287D-07. 1 2 3 0.00176776 0.00000169 0.00000000 0.00000058 0.00000012 0.00000012 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 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 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0.00000 0.00000 -0.00009 -0.00004 -0.00005 -0.00006 -0.00001 -0.00002 0.00010 0.00009 0.00006 0.00006 0.00005 0.00002 0.00002 0.00001 -0.00002 0.00079 0.00049 0.00057 0.00030 0.00000 0.00008 0.00062 0.00031 0.00040 0.00034 -0.00016 0.00098 0.00048 -0.00105 -0.00062 -0.00062 -0.00020 0.00070 0.00040 0.00013 -0.00017 0.00076 0.00035 0.00020 -0.00021 0.00027 0.00016 -0.00010 -0.00021 -0.00027 -0.00025 0.00010 0.00012 -0.00007 -0.00009 0.00023 0.00021 -0.00015 -0.00023 0.00025 0.00017 0.00001 0.00014 0.00013 0.00025 0.00008 0.00016 0.00010 0.00018 -0.00002 -0.00005 -0.00004 -0.00007 0.00007 -0.00004 -0.00006 -0.00017 0.00103 0.00107 0.00109 0.00116 0.00120 0.00121 -0.00007 0.00004 -0.00004 0.00008 2.66546 2.69260 2.69381 2.81755 2.59173 2.80949 2.80846 2.79913 2.68901 2.66192 2.67824 2.54797 2.91339 2.12204 2.08905 2.91465 2.08985 2.12153 2.92015 2.09202 2.09197 2.92158 2.09213 2.09197 2.09060 2.09765 2.89764 2.11025 2.08807 2.08682 2.08936 2.72956 2.71233 2.67167 2.68042 2.67435 2.68858 2.65855 2.06762 2.66188 2.06329 2.67121 2.06287 2.69528 2.06891 2.07046 2.65763 2.06351 2.66638 2.83750 2.67126 2.06863 2.06546 2.02518 1.94502 1.96742 1.98082 1.93945 2.05370 2.28994 1.83436 1.93809 1.93107 1.90250 1.90461 1.91776 1.86854 1.93508 1.89007 1.94180 1.92054 1.90121 1.87420 1.93047 1.90916 1.89827 1.93150 1.91302 1.88043 1.93399 1.89601 1.90820 1.91149 1.93279 1.88020 1.92158 1.92962 1.90776 1.92861 1.90858 1.86673 1.91658 1.96878 1.90475 1.90570 1.89891 1.86748 1.85650 1.90834 1.89567 1.94870 1.96024 1.89315 2.15590 2.16129 1.96598 1.82967 2.33683 2.11628 1.85500 2.32295 2.10392 2.11711 2.07999 2.08587 2.06124 2.09979 2.12211 2.04925 2.14308 2.09038 2.08522 2.11138 2.08554 2.10306 2.09660 2.08345 2.13200 2.07217 2.07900 2.09448 2.06965 2.11904 2.11963 2.05604 2.10741 2.11208 2.08345 2.08764 2.06841 2.10213 2.11263 1.85532 1.85556 1.97875 1.83178 1.96783 1.96357 3.10594 -1.07051 0.99240 0.01096 -3.12371 1.03223 -1.08552 -3.13579 -3.00015 1.16529 -0.88499 -1.02899 -3.13764 1.08970 3.01051 0.90186 -1.15398 1.45441 -0.67549 -2.74870 -2.59663 1.55666 -0.51655 0.02352 -3.13159 -0.02437 3.06016 3.13314 -0.06551 2.76440 -0.35460 -0.39396 2.77022 3.13443 -0.01339 -0.98765 -3.11947 1.11414 1.14555 -0.98626 -3.03584 -3.09382 1.05755 -0.99203 0.98518 -1.11544 3.12028 3.07571 0.97509 -1.07238 -1.15721 3.02535 0.97788 0.94236 3.07832 -1.15447 3.06103 -1.08620 0.96420 -1.15060 0.98536 3.03576 -0.94294 -3.07949 1.15339 1.14844 -0.98811 -3.03841 -3.06364 1.08300 -0.96730 -3.02643 1.17619 -0.95481 -0.85939 -2.93995 1.21223 1.17309 -0.90747 -3.03847 3.13435 0.02448 -0.00098 -3.11086 0.01514 -3.07807 3.13000 0.03678 3.09183 -0.03963 -0.01389 3.13783 -3.10827 0.00009 -0.03029 3.07807 3.12450 -0.06654 -0.03976 3.05239 -3.13361 0.01327 0.03016 -3.10614 -0.01370 3.14144 3.11763 -0.01042 0.00280 3.13813 -3.10660 0.02873 0.02023 -3.13679 -3.07266 0.05351 0.01967 -3.11564 -3.13536 0.01251 -0.00036 3.13528 3.13580 -0.01175 0.00932 -3.13914 -3.11640 0.01832 3.10419 -1.06974 0.99782 -0.05271 2.05654 -2.15908 -0.01929 3.12922 3.12828 -0.00640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000021 0.008802 0.001768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.237422e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 28 28 14 15 8 9 13 7 17 18 15 10 29 30 11 31 32 12 33 34 12 35 36 37 38 14 39 40 41 42 16 17 19 20 21 24 22 43 23 44 25 45 23 46 47 26 48 27 28 27 49 50 1.4103 1.4248 1.4254 1.4909 1.3714 1.4867 1.4861 1.4811 1.4231 1.4086 1.4173 1.3483 1.5417 1.1229 1.1055 1.5424 1.1059 1.1227 1.5453 1.1071 1.107 1.546 1.1071 1.107 1.1063 1.11 1.5334 1.1168 1.105 1.1043 1.1056 1.4444 1.4353 1.4138 1.4184 1.4152 1.4228 1.4069 1.0941 1.4086 1.0918 1.4135 1.0916 1.4263 1.0948 1.0956 1.4063 1.092 1.411 1.5016 1.4136 1.0947 1.093 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 14 8 8 9 7 7 17 6 5 5 5 10 10 29 5 5 5 11 11 31 8 8 8 12 12 33 9 9 9 12 12 35 10 10 10 11 11 37 5 5 5 14 14 39 4 4 4 13 13 41 4 4 7 15 15 17 6 6 16 6 6 21 16 16 22 17 17 23 18 18 25 19 19 23 20 20 22 18 18 26 21 21 27 24 24 27 25 25 26 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 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 28 28 28 15 9 13 13 17 18 18 15 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 12 35 36 35 36 36 11 37 38 37 38 38 14 39 40 39 40 40 13 41 42 41 42 42 7 16 16 17 19 19 16 20 20 21 24 24 22 43 43 23 44 44 25 45 45 23 46 46 22 47 47 26 48 48 27 28 28 27 49 49 26 50 50 2 3 25 3 25 25 116.0444 111.4414 112.7372 113.4833 111.1173 117.664 131.2137 105.1038 111.0481 110.6411 109.011 109.1264 109.873 107.057 110.8757 108.296 111.2592 110.0341 108.9315 107.3786 110.6094 109.3874 108.7612 110.6683 109.6085 107.7385 110.8081 108.6353 109.3287 109.5214 110.7412 107.7288 110.0942 110.5613 109.3093 110.5003 109.3566 106.9536 109.8364 112.8143 109.1226 109.184 108.7816 106.9939 106.3617 109.3313 108.6228 111.6476 112.3251 108.4693 123.5289 123.829 112.6412 104.8321 133.8881 121.2555 106.2858 133.0969 120.5427 121.3067 119.1729 119.5083 118.1005 120.3076 121.5891 117.4141 122.7876 119.7717 119.4774 120.974 119.4888 120.4958 120.1259 119.3737 122.1553 118.7255 119.1182 120.0058 118.5836 121.41 121.4443 117.8039 120.7458 121.0134 119.3731 119.6127 118.5117 120.4445 121.0427 106.3034 106.3207 113.3727 104.9566 112.7442 112.5016 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 14 14 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 17 18 7 7 18 18 7 7 17 17 6 6 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 5 5 5 39 39 39 40 40 40 4 4 7 7 15 15 19 19 15 15 17 17 6 6 16 16 6 6 24 24 6 6 21 21 16 16 43 43 17 17 44 44 18 18 45 45 19 19 46 46 18 18 48 48 21 21 28 28 21 21 21 27 27 27 24 24 49 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 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 14 14 14 15 15 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 7 7 17 17 17 17 18 18 18 18 15 15 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 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 27 27 27 13 41 42 7 16 10 29 30 10 29 30 11 31 32 11 31 32 14 39 40 14 39 40 15 15 16 20 16 20 21 24 21 24 4 16 12 33 34 12 33 34 12 33 34 12 35 36 12 35 36 12 35 36 11 37 38 11 37 38 11 37 38 10 37 38 10 37 38 10 37 38 4 41 42 4 41 42 4 41 42 17 19 17 19 6 20 6 20 22 43 22 43 23 44 23 44 25 45 25 45 26 48 26 48 23 46 23 46 22 47 22 47 27 28 27 28 20 47 20 47 27 49 27 49 26 50 26 50 1 2 3 1 2 3 25 50 25 177.9887 -61.3187 56.8773 0.6457 -178.9981 59.1311 -62.2094 -179.6813 -171.9098 66.7497 -50.7222 -58.9511 -179.7661 62.446 172.4864 51.6714 -66.1165 83.3689 -38.6856 -157.4654 -148.7363 89.2093 -29.5706 1.3611 -179.3673 -1.4437 175.3153 179.4139 -3.8271 158.421 -20.3059 -22.4823 158.7908 179.5807 -0.7399 -56.584 -178.7313 63.8399 65.6407 -56.5066 -173.9353 -177.2638 60.5888 -56.8399 56.452 -63.9064 178.7814 176.2331 55.8747 -61.4375 -66.304 173.3376 56.0253 53.996 176.3744 -66.1462 175.3893 -62.2322 55.2472 -65.9208 56.4576 173.937 -54.0325 -176.447 66.0811 65.7971 -56.6175 -174.0894 -175.5348 62.0506 -55.4213 -173.4475 67.3628 -54.7396 -49.2568 -168.4465 69.4511 67.1779 -52.0118 -174.1142 179.5659 1.4119 -0.1124 -178.2664 0.9276 -176.325 179.3715 2.1189 177.1091 -2.2933 -0.8034 179.7942 -178.1342 -0.0149 -1.7468 176.3726 179.0052 -3.8217 -2.2721 174.9011 -179.5275 0.7742 1.7224 -177.9759 -0.7807 179.9963 178.6137 -0.6094 0.1689 179.8148 -178.0097 1.6362 1.1581 -179.7327 -176.0575 3.0517 1.1222 -178.5223 -179.649 0.7065 -0.0195 179.641 179.6701 -0.6694 0.5301 -179.8573 -178.5531 1.0595 177.7979 -61.3531 57.1084 -3.0863 117.7626 -123.7759 -1.1011 179.2887 179.2392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.221718 2.762482 8.622661 7.226961 3.345572 2.167006 2.817850 1.107106 2.181674 4.092461 4.841994 7.221830 8.601625 9.386418 9.194402 9.375075 10.795975 10.494662 10.764985 11.393933 8.635721 11.215312 9.509657 10.787727 12.622954 4.041166 4.165507 2.476441 3.090415 3.840742 2.652556 0.000000 14.959151 14.271843 14.862528 7.007660 3.444609 9.851432 8.434859 3.927282 2.175945 3.502740 1.107024 2.197238 4.645154 5.796295 8.187825 9.476316 10.441257 10.581940 10.037563 11.818229 11.896969 11.443111 12.245095 10.138424 12.722320 11.105190 12.379802 14.125036 4.160984 4.974035 2.523144 2.479071 4.358078 3.842424 1.788184 0.000000 14.719448 14.418012 14.782895 7.615196 3.940432 10.007463 8.616766 3.503133 3.505997 2.193756 2.193630 1.106306 5.399543 6.240053 8.628641 10.003578 10.786350 10.534346 10.748494 12.180667 11.910453 12.132072 12.771637 9.813829 12.565552 10.615483 11.990823 14.039793 3.839437 4.346105 4.348984 3.844016 2.559229 2.506229 2.505663 2.558888 0.000000 14.964636 14.534727 14.755852 6.940220 3.375222 9.740904 8.341141 2.825629 2.830507 2.180457 2.181720 1.110031 4.628710 5.755366 8.095705 9.364192 10.315630 10.472743 9.915159 11.661951 11.870632 11.295352 12.079923 9.938087 12.685861 10.913061 12.268410 14.155396 2.652198 3.833432 3.843311 2.661614 2.497462 3.094098 3.094461 2.501084 1.781086 0.000000 11.913841 11.097692 11.172608 2.563889 2.173374 5.927575 4.651738 2.632501 3.026621 4.138497 4.406568 4.705073 1.116751 2.173461 3.872781 4.892952 6.076646 7.054818 5.234999 7.316050 8.351018 6.613617 7.514907 7.093608 9.485529 8.406168 9.530396 10.828437 2.530279 2.741503 3.367157 2.963025 4.755989 4.619132 4.870453 5.154987 5.790269 4.725142 0.000000 11.820586 10.788139 11.219070 2.704108 2.118247 6.009143 4.706725 3.385225 2.530441 4.604362 3.997221 4.852808 1.104975 2.159490 3.998729 5.075668 6.226450 7.094959 5.481290 7.508272 8.313157 6.876133 7.755803 7.183896 9.436674 8.461700 9.523491 10.727068 3.645836 3.714461 2.251263 2.835557 5.504109 4.838258 4.234077 4.617547 5.865887 5.093919 1.785894 0.000000 9.525392 8.660217 9.163172 2.128948 2.804284 4.118368 2.748840 3.750487 3.923371 4.754212 4.895994 5.532718 2.195508 1.104318 2.723338 4.106629 4.789715 4.935598 5.094340 6.192273 6.195833 6.402654 6.854025 4.850905 7.180414 6.063291 7.145649 8.526679 4.518125 3.493802 3.792541 4.673489 5.590807 4.479742 4.635194 5.797359 6.359621 6.136498 3.100510 2.469880 0.000000 9.613756 9.060811 9.139378 2.120850 2.715480 4.058715 2.687454 2.913693 4.170603 4.083073 5.084521 5.222580 2.204938 1.105610 2.681178 4.061681 4.728129 4.877025 5.050526 6.106980 6.265885 6.339419 6.770074 4.633954 7.226142 5.878917 7.083206 8.655094 3.577950 2.216843 4.487623 4.707616 4.637268 3.976047 5.040455 6.107261 6.087224 5.691382 2.604857 3.098576 1.793174 0.000000 10.224524 8.924659 8.762205 3.037220 6.465736 4.454716 4.242252 7.047648 7.341783 8.549361 8.801155 9.298569 5.001389 4.512441 2.969108 2.181074 3.473243 5.856009 1.094140 3.984076 6.565814 2.188382 3.461163 6.793872 7.970757 8.154026 8.689901 8.875330 7.044949 6.651957 7.174345 7.356986 9.090054 8.754128 9.010309 9.495442 10.351543 9.387444 4.662420 4.933224 5.050440 5.024376 0.000000 5.660439 4.586548 3.810868 5.810855 9.307143 2.974162 4.310255 9.667083 10.571424 10.857805 11.695650 12.024398 8.183739 6.852547 4.487832 3.483981 2.209388 3.215777 3.980848 1.091847 2.768696 3.462202 2.168788 4.563203 3.913226 5.325930 5.076080 4.313397 10.082271 8.845462 10.465114 10.994347 11.263294 10.613645 11.506711 12.624055 12.872262 12.450108 8.242500 8.428662 6.913503 6.808907 5.074752 0.000000 4.066857 2.844238 2.816686 6.107269 9.208464 2.728252 4.084540 9.656027 10.465229 10.654490 11.416367 11.813760 8.281936 6.815521 4.757971 4.258387 2.876909 2.187365 5.181472 2.661977 1.091626 5.040316 3.949099 3.447940 2.170004 3.913230 3.442959 2.678787 10.275701 8.848968 10.298609 11.076626 11.128516 10.212347 11.039438 12.359548 12.549763 12.404433 8.599339 8.512186 6.576203 6.749239 6.218823 2.041520 0.000000 9.956885 8.557562 8.098115 5.334200 8.935647 5.292422 5.728677 9.440671 9.861905 10.928607 11.306226 11.770026 7.489688 6.819984 4.773599 3.419075 3.915674 6.464292 2.173472 3.459485 6.685026 1.094819 2.182825 7.687428 8.037873 8.879068 9.050470 8.571734 9.438691 8.923344 9.671071 9.883049 11.399012 11.079405 11.468030 12.016769 12.810652 11.864409 7.147058 7.434423 7.250105 7.189471 2.529546 4.345507 6.014712 0.000000 7.949425 6.652164 5.899611 6.340882 10.065407 4.724460 5.723269 10.488241 11.185767 11.861109 12.501862 12.896441 8.733678 7.691402 5.298576 3.892084 3.409865 5.447916 3.442738 2.160571 5.196229 2.180713 1.095639 6.796184 6.370579 7.719501 7.550891 6.607128 10.678708 9.782732 11.025028 11.398910 12.282166 11.817964 12.489081 13.331060 13.856923 13.147882 8.565685 8.822987 7.942749 7.847121 4.357452 2.477517 4.363832 2.496465 0.000000 6.129960 6.072915 6.091213 4.559331 6.127891 2.650748 2.437107 6.211361 7.520532 6.861520 8.101296 8.175568 5.772462 4.306062 3.740914 4.569683 4.017007 2.168685 5.966047 5.104324 3.431949 6.728062 6.355418 1.091962 3.903737 2.184229 3.450301 5.404591 7.026887 5.314040 7.678459 8.260433 7.211979 6.276656 7.668069 9.160207 8.751340 8.875382 6.244384 6.409889 4.092218 3.700994 6.588370 5.206275 4.341006 7.806397 7.240208 0.000000 4.838985 5.588175 5.646823 7.053508 8.270351 4.611824 4.836072 8.253617 9.598805 8.580115 9.919757 9.902450 8.133130 6.714219 6.170952 6.809264 5.927432 3.438955 8.188218 6.668771 3.918004 8.725651 8.050288 2.164792 3.421833 1.094667 2.173865 4.701552 9.147687 7.366977 9.762407 10.433250 8.817102 7.808667 9.322169 10.970262 10.271127 10.712401 8.671107 8.758278 6.349044 6.077948 8.931062 6.378642 5.007620 9.814489 8.747244 2.512481 0.000000 2.421064 3.766200 3.822326 8.525793 10.383633 5.356187 6.135317 10.510403 11.700507 10.973422 12.153307 12.266479 10.025617 8.519251 7.388605 7.602837 6.382503 3.939186 8.855875 6.644192 3.452098 9.032465 8.032562 3.447727 2.179082 2.187766 1.093011 2.754627 11.363204 9.616778 11.730949 12.523312 11.257602 10.226074 11.537617 13.177291 12.684360 13.064387 10.534665 10.517312 8.106711 8.042355 9.779116 5.993414 4.340476 10.076904 8.468247 4.360282 2.518170 0.000000 0.2732340 0.0641800 0.0538558 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= 300 301 301 301 301 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 16766 LenP2D= 50644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.66D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 301 302 302 302 302 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1350.28701397512 -1350.33378790539 -0.046773930269 -1350.64357071440 -0.309782809013 -1350.60316151080 0.040409203600 -1350.73341486013 -0.130253349324 -1350.74313096942 -0.009716109291 -1350.74439919076 -0.001268221338 -1350.74458104800 -0.000181857246 -1350.74459700958 -0.000015961576 -1350.74460197044 -0.000004960857 -1350.74460955050 -0.000007580063 -1350.74460722133 0.000002329168 -1350.74461016595 -0.000002944618 -1350.74461023557 -0.000000069620 -1350.74461024045 -0.000000004880 -1350.74461024068 -0.000000000236 -1350.74461024069 -0.000000000001 -1350.74461024067 0.000000000014 -1350.74461024 18 1.345379057345e+03 -8.094179504411e+03 2.930506908674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08410597e+00 -1.87964700e-01 -3.10387839e-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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025337102 0.066703381 -0.005248521 -0.000675632 -0.032804920 0.067596672 0.011269679 -0.047869383 -0.056578393 -0.003028476 -0.000520863 0.000399283 -0.010839164 -0.017690647 -0.001536489 0.011171651 -0.007051541 -0.000485127 -0.021400762 0.004691249 0.000569378 0.009221200 0.009492349 0.004869459 0.007278066 0.010000354 0.004524326 0.002362105 0.003368263 -0.006310889 -0.002382961 0.000324307 0.006790596 -0.004526362 0.004505477 -0.000459686 0.001501860 0.015033523 0.004475172 -0.005342409 -0.014271787 0.000123608 0.031143192 -0.006020022 -0.002697390 0.003535253 0.019098478 0.001559659 -0.005119999 0.006094136 0.001368313 -0.013272575 -0.011592948 -0.001031432 -0.014757352 0.001416708 0.001000530 0.006880571 0.015098769 0.001088574 0.004273080 -0.008746703 0.000407013 0.007790070 -0.011173248 -0.001303635 0.004169007 -0.014977878 -0.001786705 -0.013779866 -0.002974526 -0.000602276 0.009303964 -0.001334930 0.000677193 0.000607383 0.009117340 -0.000317140 0.005234274 0.011897874 -0.000194000 -0.036062034 0.011994939 -0.005050436 -0.002972214 -0.004770052 0.000827568 -0.002293908 -0.001147724 0.001422037 -0.000669027 -0.000208024 -0.003507056 -0.002313957 -0.003784553 -0.003414570 -0.000628870 -0.000785207 -0.002020771 0.000371621 -0.001805760 0.000888674 0.001121580 -0.001494396 -0.001241272 -0.001525371 -0.001256081 0.000965971 -0.000366002 0.000869505 0.000050001 -0.000197838 -0.002705288 -0.000633897 -0.000732575 0.002392320 -0.002395434 -0.000184595 0.005340039 -0.001670083 -0.002330153 0.002506804 0.000152433 -0.002322652 0.002979372 -0.000534860 -0.002590189 -0.002125142 -0.000084034 0.000927713 -0.006813632 -0.002801662 0.000391239 0.007838165 0.002233311 -0.000504069 -0.004617663 -0.000296273 0.002495839 -0.000856253 -0.000256662 0.001398208 -0.003217627 0.000508890 -0.000870881 0.001777065 -0.000314781 0.003905238 0.000076381 0.000274815 0.067596672 0.012560517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1350.77027378735 -1350.77035144796 -0.000077660605 -1350.77035017767 0.000001270282 -1350.77062793269 -0.000277755014 -1350.77063483123 -0.000006898544 -1350.77063124502 0.000003586208 -1350.77063560525 -0.000004360227 -1350.77063573772 -0.000000132469 -1350.77063574127 -0.000000003546 -1350.77063574169 -0.000000000424 -1350.77063574165 0.000000000038 -1350.77063574174 -0.000000000084 -1350.77063574 12 1.344335222026e+03 -8.062874099929e+03 2.915547284849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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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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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13102 0.86124 1.03082 0.90904 1.31898 1.18815 1.40524 0.44079 0.37673 0.50040 1.13104 0.86124 1.03054 0.91510 1.41206 1.36901 1.12484 0.49696 0.48282 0.34348 1.13104 0.86125 1.03011 0.91533 1.35000 1.25355 1.30302 0.46306 0.41939 0.44414 1.13232 0.85936 0.94627 0.89489 0.99355 1.14006 1.30134 0.19299 0.34203 0.45357 1.15938 0.83092 0.82766 0.75746 0.96972 1.07178 0.97167 0.13750 0.25191 0.10372 1.15918 0.83098 0.82232 0.76316 0.91311 0.97842 1.17368 0.10950 0.13438 0.41898 1.15995 0.83006 0.89430 0.83625 0.79197 1.10302 0.95547 -0.01191 0.20387 0.33231 1.17435 0.81420 0.73193 0.62866 0.92879 0.89329 0.80262 0.17438 0.12851 0.08767 1.17436 0.81422 0.73275 0.62591 0.82276 0.90055 0.89817 0.09470 0.13839 0.16967 1.17429 0.81424 0.72411 0.62283 0.87439 0.87479 0.91082 0.09206 0.12964 0.17384 1.17429 0.81423 0.72422 0.62155 0.90701 0.87332 0.87878 0.14959 0.11088 0.13198 1.17430 0.81429 0.72417 0.61377 0.87666 0.91348 0.86348 0.13236 0.20603 0.08078 1.17431 0.81415 0.73225 0.63945 0.83979 0.84341 0.95721 0.04324 0.11260 0.20901 1.17446 0.81405 0.75241 0.62129 0.82942 0.76209 0.97979 0.04956 0.07751 0.22483 1.17431 0.81396 0.77819 0.24666 0.80984 0.90556 0.84481 -0.00398 0.10992 0.19761 1.17425 0.81383 0.74696 0.48801 0.88207 0.92984 0.83511 -0.07619 -0.05045 0.23617 1.17432 0.81392 0.75962 0.34134 0.95531 0.80847 0.83154 -0.14615 -0.02324 0.19185 1.17435 0.81407 0.76658 0.29326 0.89764 0.86646 0.82116 -0.15843 -0.10315 0.15808 1.17439 0.81404 0.75370 0.55080 0.94723 0.91036 0.75252 0.15099 0.06321 0.22485 1.17433 0.81410 0.75072 0.52008 0.92272 0.91758 0.79155 0.13155 0.02959 0.24496 1.17429 0.81395 0.74615 0.58103 0.90479 0.93923 0.79613 0.11397 0.16329 0.23220 1.17440 0.81418 0.75326 0.52971 0.89939 0.93878 0.77102 -0.03925 0.15344 0.24594 1.17443 0.81413 0.75622 0.53897 0.92866 0.91545 0.75291 0.07949 0.02401 0.24033 1.17437 0.81405 0.75472 0.55908 0.96010 0.89613 0.76203 0.18333 0.06091 0.22464 1.17428 0.81403 0.75437 0.40403 0.85891 0.93796 0.83589 -0.12019 -0.18784 0.20393 1.17440 0.81412 0.75557 0.53024 0.90991 0.93691 0.76129 -0.03759 0.10579 0.23364 1.17436 0.81407 0.75075 0.57947 0.92670 0.92174 0.76955 0.10617 0.14106 0.22363 1.17490 0.81365 0.81328 0.38030 0.89657 0.68320 0.69925 0.11028 0.10309 0.08483 0.51017 0.31204 0.51906 0.27488 0.51751 0.26872 0.51076 0.31984 0.51372 0.29321 0.51204 0.28180 0.51201 0.28275 0.51369 0.29238 0.51548 0.26843 0.51293 0.29719 0.51065 0.28685 0.51486 0.26438 0.51207 0.24722 0.51470 0.26029 0.51286 0.22876 0.51518 0.24011 0.51307 0.22534 0.51502 0.25378 0.51492 0.25510 0.50949 0.20261 0.51453 0.24812 0.51149 0.22047 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 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 H H H H H H H H H H H H H H H H H H H H H H -0.162428 -0.167093 -0.170877 -0.256375 -0.081716 -0.303724 -0.095291 -0.364408 -0.371484 -0.391007 -0.385857 -0.399322 -0.365414 -0.285409 0.123122 0.020393 0.293025 0.469969 -0.342092 -0.297167 -0.465018 -0.240884 -0.224598 -0.389364 0.324642 -0.184268 -0.407502 0.240655 0.177782 0.206062 0.213767 0.169393 0.193067 0.206165 0.205241 0.193929 0.216092 0.189876 0.202500 0.220761 0.240708 0.225015 0.258374 0.244701 0.261589 0.231201 0.229978 0.287902 0.237348 0.268040 0.00000 -1.98864994e+00 -1.97651703e-01 -5.38892486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0546 -0.5024 -1.3697 5.2610 -171.4813 -147.3081 -167.8001 -7.1075 -4.3542 -2.7496 -9.2848 14.8884 -5.6036 -7.1075 -4.3542 -2.7496 -241.5235 -34.8330 13.7142 55.0822 -50.0690 -22.6236 -1.7977 0.7236 -15.6138 1.9377 -19519.6267 -4009.1815 -607.8010 -330.1420 -240.0769 59.9533 -58.2980 -73.3652 -91.5405 -3807.9873 -3279.1141 -915.4230 -73.7252 -65.0207 19.8674 0 -1350.7706357 4.392E-9 3.945E-5 -6.903021,11.0691883,-4.1661673,-5.2842396,-3.2372727,-2.0442566 C01 [X(C21H22F3N3O1)] -1.9886499 -0.1976517 -0.5388925 @ 0.000105537 0.000126757 -0.000004703 0.000019155 -0.000018091 0.000031278 0.000058197 -0.000053301 -0.000048029 -0.000033813 -0.000038579 -0.000033936 -0.000022177 0.000093415 0.000017302 -0.000090709 0.000020665 0.000037473 0.000055786 0.000044380 -0.000017998 0.000001122 -0.000007930 -0.000010740 -0.000021846 0.000003906 -0.000003768 0.000019160 0.000005200 -0.000006407 -0.000009014 -0.000015446 0.000006321 -0.000003786 0.000011214 -0.000014631 0.000087237 -0.000124416 -0.000022041 -0.000037867 0.000055081 0.000069450 0.000041371 -0.000017171 0.000077327 0.000003230 -0.000010151 -0.000083054 0.000039570 -0.000045389 0.000029787 0.000001452 0.000009905 -0.000069483 0.000003093 -0.000006149 -0.000029635 -0.000028896 0.000022982 0.000061138 0.000002332 -0.000033673 0.000020529 -0.000004937 0.000012668 0.000014206 -0.000020129 -0.000006486 -0.000003395 0.000029803 0.000018892 0.000002800 0.000074739 -0.000006611 0.000030893 0.000009145 -0.000031098 0.000011492 -0.000000727 0.000021613 -0.000017507 -0.000279344 -0.000074602 0.000006683 -0.000004944 0.000011849 -0.000014774 0.000012317 -0.000011484 -0.000000860 0.000005714 0.000000093 -0.000003903 -0.000002715 0.000016738 0.000000634 -0.000003237 -0.000001926 0.000002310 -0.000001706 0.000005054 -0.000001752 -0.000000041 0.000007105 -0.000001925 0.000001708 0.000017028 -0.000008829 0.000013349 0.000001007 -0.000008675 0.000009457 0.000004876 0.000000083 -0.000010068 0.000031483 0.000026880 -0.000011540 -0.000005965 -0.000009597 -0.000006367 0.000000190 -0.000020074 0.000003716 0.000005059 -0.000026911 0.000005739 0.000006175 0.000003967 0.000001854 -0.000013102 -0.000006304 0.000000511 -0.000007335 0.000004994 -0.000001647 0.000006995 0.000008382 -0.000005697 0.000000759 -0.000000911 -0.000002575 -0.000005143 0.000000748 0.000000419 -0.000005661 -0.000001279 -0.000001933 -0.000021379 0.000006443 367.2394095999997 AuxInfo=1/0/N:12,22,23,10,11,26,27,24,19,20,8,9,13,14,21,25,18,16,17,15,28,1,2,3,7,5,6,4/E:(4,5)(11,12)(22,23,24)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2/rA:50FFFONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s8;s9;s10s11;s5;s4s13;s4s7;s15;s6s16;s6;s16;s17;s18;s19;s20s22;s18;s21;s24;s25s26;s1s2s3s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000213538 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H22F3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.2394095999997 0 1 AuxInfo=1/0/N:12,22,23,10,11,26,27,24,19,20,8,9,13,14,21,25,18,16,17,15,28,1,2,3,7,5,6,4/E:(4,5)(11,12)(22,23,24)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2/rA:50FFFONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s8;s9;s10s11;s5;s4s13;s4s7;s15;s6s16;s6;s16;s17;s18;s19;s20s22;s18;s21;s24;s25s26;s1s2s3s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30809.inp" -scrdir="/scratch/" chk=000213538-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 000213538 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 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 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 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 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 (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| 0.000283 0.000055 0.069781 0.024499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.117608e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2452.2209358574 324 760 324 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 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 0 0 0 0 367.2394095999997 AuxInfo=1/0/N:12,22,23,10,11,26,27,24,19,20,8,9,13,14,21,25,18,16,17,15,28,1,2,3,7,5,6,4/E:(4,5)(11,12)(22,23,24)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2/rA:50FFFONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s8;s9;s10s11;s5;s4s13;s4s7;s15;s6s16;s6;s16;s17;s18;s19;s20s22;s18;s21;s24;s25s26;s1s2s3s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268784 0.000000 2.269515 2.260577 0.000000 9.624322 8.639870 8.767270 0.000000 12.046342 11.377352 11.708676 3.738945 0.000000 6.160722 5.317736 5.261414 3.531226 6.579844 0.000000 7.283039 6.498662 6.610177 2.396140 5.161148 1.423053 0.000000 12.311672 11.883102 11.983740 4.395042 1.486690 6.971049 5.597037 0.000000 13.342114 12.571358 13.032666 4.868250 1.486115 7.891023 6.480049 2.456434 0.000000 12.951751 12.682211 12.858501 5.784817 2.496716 8.051834 6.687250 1.541731 2.935412 0.000000 13.965821 13.350252 13.872095 6.163211 2.494206 8.885136 7.464935 2.930332 1.542382 2.533676 0.000000 14.210203 13.810694 14.130038 6.632899 2.944330 9.212914 7.807117 2.538100 2.542288 1.545265 1.546004 0.000000 11.461449 10.618799 10.889319 2.421213 1.481124 5.646813 4.282244 2.471056 2.481226 3.828230 3.834002 4.367428 0.000000 9.930012 9.131446 9.386717 1.490923 2.467080 4.174298 2.779205 3.184350 3.745221 4.439860 4.870155 5.312699 1.533418 0.000000 8.341284 7.356240 7.404895 1.371440 4.876833 2.200655 1.348296 5.415031 6.097460 6.712341 7.291315 7.707148 3.698984 2.428833 0.000000 8.159817 7.007879 6.874238 2.484543 6.195601 2.275584 2.324602 6.711660 7.347514 8.069984 8.622790 9.050484 4.904204 3.802402 1.444446 0.000000 6.776283 5.685531 5.440794 3.607904 7.131541 1.408609 2.335302 7.569643 8.372002 8.809865 9.529866 9.904935 5.980055 4.671949 2.282111 1.435324 0.000000 4.876902 4.336801 4.304102 4.783435 7.414090 1.417255 2.430321 7.721867 8.753561 8.616734 9.580932 9.846337 6.678005 5.151741 3.529074 3.675165 2.573610 0.000000 9.194163 7.910172 7.680473 3.190425 6.867507 3.623568 3.712941 7.406920 7.877024 8.861083 9.270182 9.733479 5.453274 4.665762 2.629930 1.413762 2.482864 4.978790 0.000000 6.560758 5.385368 4.844231 4.898189 8.506190 2.593519 3.732316 8.915792 9.727180 10.180610 10.920726 11.287265 7.306058 6.055568 3.636863 2.478166 1.418428 3.312397 2.890059 0.000000 3.724933 3.011385 2.972206 5.968086 8.769028 2.468967 3.714793 9.126916 10.073489 10.020153 10.916448 11.232760 7.981138 6.466164 4.648757 4.454671 3.115745 1.415199 5.577113 3.281096 0.000000 9.022580 7.676238 7.257132 4.569220 8.265641 4.198903 4.690040 8.762896 9.283470 10.210812 10.675238 11.121543 6.858368 6.025521 3.831070 2.419016 2.821233 5.375163 1.406855 2.481310 5.649238 0.000000 7.800283 6.505786 5.922208 5.251839 8.976046 3.790723 4.684907 9.419031 10.103314 10.788965 11.410301 11.813224 7.652013 6.596730 4.205719 2.796671 2.415767 4.686358 2.459683 1.408602 4.667980 1.426270 0.000000 5.061253 5.020190 5.031420 5.151388 7.100123 2.449204 2.806421 7.258468 8.470805 7.942461 9.097437 9.235385 6.634568 5.122533 4.116393 4.653530 3.788819 1.422750 6.031558 4.659897 2.451628 6.594980 6.008954 0.000000 2.433937 2.437035 2.434087 7.199759 9.700736 3.750585 4.853015 9.986995 11.015485 10.729695 11.722998 11.980230 9.058055 7.525965 5.924695 5.843468 4.513533 2.443290 6.984045 4.596356 1.413546 7.020105 5.961298 2.811990 0.000000 4.197942 4.683401 4.724048 6.540611 8.233069 3.736768 4.202303 8.328324 9.580165 8.837781 10.062046 10.146043 7.903580 6.414992 5.517122 5.992092 4.996278 2.450156 7.345541 5.654462 2.823377 7.792271 7.050503 1.406348 2.427572 0.000000 2.784428 3.517874 3.555909 7.464908 9.484167 4.263252 5.069915 9.652269 10.814200 10.217000 11.354982 11.505344 9.045136 7.525631 6.306525 6.512267 5.308407 2.846244 7.775273 5.645741 2.463709 7.993815 7.047006 2.454492 1.410972 1.413565 0.000000 1.410342 1.424816 1.425407 8.453619 11.118394 4.965295 6.179365 11.452067 12.406605 12.217954 13.145201 13.450115 10.415016 8.891299 7.138778 6.850630 5.456821 3.801671 7.836745 5.194890 2.496587 7.640133 6.427274 4.313125 1.501575 3.815101 2.532160 0.000000 13.098455 12.637465 12.623598 4.731203 2.155973 7.553609 6.220048 1.122928 2.747122 2.184584 3.352434 2.823444 2.804282 3.775012 5.843116 7.013195 7.988987 8.414484 7.524733 9.273054 9.810975 8.863253 9.634390 8.052430 10.740708 9.175711 10.476323 12.189648 0.000000 11.426695 11.102197 11.076099 3.975837 2.122039 6.173252 4.857893 1.105472 3.407285 2.181224 3.931979 3.497934 2.646408 2.834247 4.799155 6.086030 6.823799 6.866478 6.880807 8.150681 8.279755 8.184589 8.728169 6.366859 9.111794 7.432623 8.759347 10.585448 1.792004 0.000000 13.254088 12.323710 12.941941 4.823698 2.112689 7.838856 6.464636 3.401808 1.105910 3.931507 2.184188 3.502520 2.655562 3.825767 6.035789 7.231771 8.270755 8.727252 7.721066 9.606179 9.978066 9.112809 9.950577 8.550356 10.949204 9.671406 10.831794 12.283946 3.745204 4.220938 0.000000 14.117074 13.318412 13.670522 5.198204 2.163063 8.451093 7.063937 2.758138 1.122676 3.365471 2.182415 2.830859 2.820704 4.284892 6.512831 7.655106 8.790418 9.415159 8.012900 10.093970 10.739310 9.405377 10.338053 9.211137 11.748363 10.377880 11.605589 13.133203 2.571337 3.757208 1.795862 0.000000 13.298586 13.183116 13.202539 6.428238 3.447011 8.530930 7.226147 2.176152 3.931601 1.107051 3.502254 2.195679 4.636019 5.167430 7.286233 8.597617 9.289950 9.044670 9.379667 10.620820 10.453321 10.688423 11.234076 8.303553 11.113704 9.140337 10.538365 12.612903 2.485708 2.515224 4.974101 4.174077 0.000000 12.269405 12.063022 12.340989 5.830475 2.766721 7.719890 6.381711 2.168014 3.351865 1.107021 2.819989 2.182085 4.088410 4.389309 6.609582 8.021831 8.620022 8.135733 8.952679 10.011480 9.514057 10.283796 10.742879 7.347903 10.122246 8.138173 9.523535 11.608008 3.093456 2.481237 4.162958 4.053435 1.788248 0.000000 13.382342 12.794276 13.440060 6.221718 2.762482 8.622661 7.226961 3.345572 2.167006 2.817850 1.107106 2.181674 4.092461 4.841994 7.221829 8.601625 9.386419 9.194402 9.375075 10.795975 10.494662 10.764986 11.393933 8.635721 11.215311 9.509656 10.787727 12.622953 4.041167 4.165507 2.476441 3.090416 3.840742 2.652556 0.000000 14.959152 14.271843 14.862528 7.007660 3.444610 9.851433 8.434859 3.927282 2.175945 3.502741 1.107025 2.197238 4.645155 5.796295 8.187825 9.476316 10.441258 10.581941 10.037563 11.818230 11.896970 11.443111 12.245095 10.138425 12.722320 11.105190 12.379803 14.125037 4.160985 4.974036 2.523144 2.479071 4.358078 3.842425 1.788185 0.000000 14.719448 14.418012 14.782895 7.615195 3.940431 10.007463 8.616765 3.503133 3.505996 2.193756 2.193630 1.106305 5.399543 6.240052 8.628641 10.003577 10.786350 10.534346 10.748493 12.180667 11.910453 12.132072 12.771637 9.813829 12.565551 10.615482 11.990823 14.039792 3.839437 4.346105 4.348983 3.844016 2.559229 2.506229 2.505663 2.558888 0.000000 14.964636 14.534727 14.755852 6.940220 3.375221 9.740904 8.341140 2.825629 2.830507 2.180457 2.181720 1.110031 4.628710 5.755366 8.095705 9.364193 10.315630 10.472743 9.915159 11.661951 11.870632 11.295352 12.079923 9.938087 12.685861 10.913060 12.268410 14.155396 2.652199 3.833432 3.843311 2.661614 2.497462 3.094098 3.094461 2.501084 1.781085 0.000000 11.913842 11.097692 11.172608 2.563890 2.173374 5.927575 4.651738 2.632501 3.026622 4.138497 4.406568 4.705073 1.116752 2.173462 3.872781 4.892953 6.076647 7.054819 5.234999 7.316051 8.351018 6.613618 7.514908 7.093608 9.485529 8.406168 9.530397 10.828437 2.530278 2.741503 3.367158 2.963025 4.755988 4.619132 4.870453 5.154987 5.790268 4.725142 0.000000 11.820586 10.788139 11.219069 2.704109 2.118247 6.009143 4.706724 3.385224 2.530441 4.604362 3.997221 4.852807 1.104975 2.159490 3.998729 5.075669 6.226450 7.094959 5.481290 7.508273 8.313157 6.876133 7.755804 7.183896 9.436674 8.461700 9.523491 10.727068 3.645835 3.714460 2.251263 2.835557 5.504108 4.838257 4.234077 4.617547 5.865886 5.093918 1.785894 0.000000 9.525392 8.660216 9.163171 2.128948 2.804285 4.118368 2.748840 3.750488 3.923371 4.754212 4.895994 5.532719 2.195508 1.104318 2.723338 4.106629 4.789715 4.935598 5.094340 6.192274 6.195833 6.402654 6.854025 4.850905 7.180413 6.063290 7.145649 8.526679 4.518125 3.493802 3.792541 4.673489 5.590807 4.479742 4.635194 5.797360 6.359621 6.136498 3.100511 2.469881 0.000000 9.613756 9.060811 9.139378 2.120850 2.715480 4.058715 2.687454 2.913693 4.170603 4.083073 5.084521 5.222580 2.204938 1.105611 2.681178 4.061681 4.728129 4.877026 5.050525 6.106981 6.265886 6.339419 6.770074 4.633954 7.226141 5.878916 7.083206 8.655094 3.577950 2.216843 4.487624 4.707616 4.637268 3.976046 5.040455 6.107261 6.087224 5.691382 2.604858 3.098576 1.793175 0.000000 10.224524 8.924659 8.762205 3.037221 6.465736 4.454716 4.242252 7.047648 7.341783 8.549361 8.801155 9.298570 5.001388 4.512441 2.969108 2.181074 3.473243 5.856010 1.094140 3.984076 6.565814 2.188383 3.461164 6.793872 7.970757 8.154026 8.689901 8.875330 7.044949 6.651957 7.174345 7.356986 9.090053 8.754128 9.010309 9.495442 10.351542 9.387444 4.662420 4.933224 5.050440 5.024377 0.000000 5.660439 4.586548 3.810868 5.810855 9.307143 2.974162 4.310255 9.667083 10.571424 10.857805 11.695650 12.024399 8.183739 6.852547 4.487832 3.483980 2.209388 3.215777 3.980849 1.091847 2.768695 3.462203 2.168789 4.563203 3.913225 5.325930 5.076080 4.313397 10.082271 8.845462 10.465115 10.994347 11.263294 10.613645 11.506711 12.624055 12.872261 12.450108 8.242501 8.428663 6.913503 6.808907 5.074753 0.000000 4.066857 2.844238 2.816686 6.107269 9.208464 2.728252 4.084540 9.656027 10.465229 10.654490 11.416367 11.813760 8.281935 6.815521 4.757971 4.258387 2.876909 2.187365 5.181472 2.661977 1.091626 5.040316 3.949099 3.447940 2.170004 3.913231 3.442959 2.678787 10.275700 8.848967 10.298609 11.076626 11.128515 10.212347 11.039438 12.359549 12.549763 12.404433 8.599339 8.512187 6.576203 6.749239 6.218823 2.041519 0.000000 9.956885 8.557562 8.098115 5.334201 8.935648 5.292422 5.728678 9.440671 9.861905 10.928607 11.306226 11.770027 7.489688 6.819984 4.773600 3.419076 3.915674 6.464293 2.173472 3.459485 6.685026 1.094819 2.182825 7.687428 8.037873 8.879068 9.050470 8.571734 9.438691 8.923344 9.671071 9.883049 11.399012 11.079406 11.468031 12.016770 12.810653 11.864409 7.147058 7.434424 7.250105 7.189472 2.529546 4.345508 6.014712 0.000000 7.949425 6.652164 5.899611 6.340882 10.065407 4.724460 5.723269 10.488241 11.185768 11.861109 12.501862 12.896441 8.733677 7.691402 5.298577 3.892084 3.409865 5.447916 3.442739 2.160570 5.196229 2.180713 1.095639 6.796183 6.370579 7.719502 7.550891 6.607128 10.678707 9.782731 11.025029 11.398910 12.282166 11.817964 12.489081 13.331061 13.856923 13.147882 8.565685 8.822987 7.942749 7.847122 4.357452 2.477518 4.363832 2.496465 0.000000 6.129960 6.072914 6.091213 4.559331 6.127891 2.650748 2.437108 6.211361 7.520531 6.861519 8.101296 8.175568 5.772461 4.306062 3.740914 4.569683 4.017007 2.168686 5.966047 5.104324 3.431949 6.728063 6.355418 1.091962 3.903737 2.184229 3.450301 5.404591 7.026886 5.314039 7.678459 8.260433 7.211978 6.276655 7.668069 9.160207 8.751340 8.875382 6.244384 6.409889 4.092217 3.700994 6.588370 5.206275 4.341006 7.806398 7.240208 0.000000 4.838986 5.588175 5.646823 7.053508 8.270351 4.611824 4.836072 8.253617 9.598805 8.580115 9.919756 9.902451 8.133129 6.714219 6.170951 6.809264 5.927432 3.438955 8.188218 6.668771 3.918005 8.725651 8.050288 2.164792 3.421833 1.094667 2.173865 4.701553 9.147686 7.366977 9.762407 10.433249 8.817101 7.808667 9.322168 10.970262 10.271127 10.712400 8.671107 8.758278 6.349044 6.077948 8.931062 6.378642 5.007620 9.814490 8.747244 2.512481 0.000000 2.421063 3.766200 3.822326 8.525793 10.383634 5.356188 6.135317 10.510403 11.700507 10.973422 12.153307 12.266480 10.025617 8.519251 7.388605 7.602837 6.382503 3.939185 8.855875 6.644192 3.452098 9.032465 8.032562 3.447727 2.179082 2.187767 1.093011 2.754627 11.363204 9.616778 11.730949 12.523312 11.257602 10.226074 11.537616 13.177291 12.684360 13.064387 10.534666 10.517312 8.106711 8.042356 9.779116 5.993413 4.340476 10.076905 8.468247 4.360283 2.518171 0.000000 C21H22F3N3O 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 0 367.2394095999997 AuxInfo=1/0/N:12,22,23,10,11,26,27,24,19,20,8,9,13,14,21,25,18,16,17,15,28,1,2,3,7,5,6,4/E:(4,5)(11,12)(22,23,24)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2/rA:50FFFONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s8;s9;s10s11;s5;s4s13;s4s7;s15;s6s16;s6;s16;s17;s18;s19;s20s22;s18;s21;s24;s25s26;s1s2s3s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2732340 0.0641800 0.0538558 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= 22578 NPrTT= 116094 LenC2= 16766 LenP2D= 50644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.66D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 302 302 302 302 302 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1350.31788999760 -1350.33965997285 -0.021769975247 -1350.68215549526 -0.342495522413 -1350.66271559630 0.019439898960 -1350.75625706302 -0.093541466715 -1350.76907399262 -0.012816929599 -1350.77013285021 -0.001058857593 -1350.77030354855 -0.000170698345 -1350.77032030831 -0.000016759754 -1350.77062990277 -0.000309594460 -1350.77063765493 -0.000007752164 -1350.77063488751 0.000002767422 -1350.77063844854 -0.000003561026 -1350.77063850220 -0.000000053662 -1350.77063850772 -0.000000005520 -1350.77063850829 -0.000000000567 -1350.77063850837 -0.000000000083 -1350.77063850844 -0.000000000070 -1350.77063851 18 1.344335223455e+03 -8.062873996016e+03 2.915547198195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523268 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= 600000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 7.22D+02 1.36D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 2.39D+02 3.02D+00. 150 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 1.17D+00 8.06D-02. 150 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 5.58D-04 2.63D-03. 104 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 1.50D-07 2.59D-05. 15 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 1.68D-11 2.66D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 3.85D-15 7.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 722 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.310 12.924 319.008 5.207 9.230 147.058 560.373 41.109 619.856 7.053 21.987 244.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7364.200S 2017-11-17T00:35:50.000+01:00 -24.30670 -24.29892 -24.29818 -18.80813 -14.08824 -14.03351 -13.99286 -10.15146 -9.99418 -9.97612 -9.96396 -9.95412 -9.95061 -9.93536 -9.92987 -9.92874 -9.92789 -9.92632 -9.92540 -9.92508 -9.92317 -9.92177 -9.92006 -9.91991 -9.91581 -9.89325 -9.89284 -9.89226 -1.18575 -1.11252 -1.10384 -0.99891 -0.96281 -0.84530 -0.82300 -0.79248 -0.78263 -0.73037 -0.72717 -0.70933 -0.70174 -0.68535 -0.68101 -0.67200 -0.64127 -0.60411 -0.59485 -0.57793 -0.57391 -0.56290 -0.55478 -0.54365 -0.53522 -0.51413 -0.51198 -0.50921 -0.49470 -0.48430 -0.47679 -0.45847 -0.45323 -0.44347 -0.43367 -0.43127 -0.42249 -0.41639 -0.41242 -0.40583 -0.40261 -0.39809 -0.39491 -0.38837 -0.38659 -0.38529 -0.37342 -0.36501 -0.36163 -0.35890 -0.35745 -0.35169 -0.34988 -0.34759 -0.34225 -0.34104 -0.33710 -0.32944 -0.32547 -0.32028 -0.31457 -0.30727 -0.30493 -0.30235 -0.28340 -0.27483 -0.27321 -0.25987 -0.25377 -0.25246 -0.24608 -0.22986 -0.18884 -0.16872 -0.07933 -0.07387 -0.06089 -0.02388 0.01090 0.02825 0.03314 0.04382 0.04943 0.07289 0.07833 0.08756 0.09217 0.09611 0.09846 0.10203 0.10326 0.10607 0.10856 0.11756 0.12239 0.12560 0.12847 0.12889 0.13170 0.13643 0.14260 0.14462 0.15352 0.15551 0.15616 0.16795 0.17403 0.17562 0.18404 0.18595 0.18731 0.19153 0.19456 0.19940 0.19957 0.20794 0.21105 0.21544 0.21883 0.22107 0.22776 0.23204 0.23421 0.23621 0.23965 0.24354 0.25165 0.25426 0.26045 0.26524 0.26872 0.27530 0.27883 0.28601 0.28803 0.29082 0.29250 0.29730 0.30381 0.31034 0.31284 0.32177 0.32934 0.33573 0.34062 0.34338 0.34902 0.35195 0.35484 0.35603 0.36165 0.36599 0.36708 0.37108 0.37505 0.37924 0.38302 0.38945 0.39153 0.39715 0.40034 0.40150 0.40465 0.41212 0.41846 0.42356 0.43152 0.43426 0.43639 0.44391 0.44869 0.46149 0.46871 0.46994 0.47580 0.48213 0.48725 0.49844 0.50423 0.50759 0.51553 0.52453 0.53258 0.53807 0.55542 0.56526 0.58452 0.60016 0.60403 0.60888 0.62450 0.64124 0.64775 0.65656 0.66218 0.67643 0.68306 0.70190 0.70611 0.71680 0.74872 0.76223 0.77768 0.78256 0.80723 0.81344 0.83342 0.83807 0.84629 0.85637 0.87203 0.88111 0.89252 0.90739 0.92035 0.92528 0.93394 0.93824 0.94828 0.94963 0.95520 0.95822 0.96825 0.98428 0.98560 0.99273 0.99503 1.00152 1.02768 1.02905 1.04683 1.05751 1.06630 1.08084 1.08496 1.09482 1.10127 1.11214 1.12506 1.12838 1.13088 1.13396 1.13875 1.14237 1.15841 1.16489 1.18318 1.18852 1.20546 1.21781 1.21798 1.22931 1.26635 1.27969 1.29450 1.33253 1.36644 1.39328 1.43934 1.45532 1.45748 1.47089 1.53439 1.58250 1.76987 1.79298 1.86935 2.19319 22.22660 22.29809 22.41160 22.47530 22.50134 22.53018 22.54196 22.55242 22.56512 22.57954 22.59450 22.60443 22.63225 22.64038 22.66499 22.66780 22.67110 22.68995 22.69866 22.76387 22.77742 31.49895 31.53856 31.54269 41.54929 52.89894 52.94018 53.06457 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 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 H H H H H H H H H H H H H H H H H H H H H H -0.162426 -0.167094 -0.170879 -0.256357 -0.081731 -0.303759 -0.095294 -0.364411 -0.371370 -0.391037 -0.386010 -0.399164 -0.365477 -0.285425 0.123131 0.020364 0.293087 0.470021 -0.342086 -0.297243 -0.465072 -0.240900 -0.224596 -0.389329 0.324592 -0.184278 -0.407434 0.240659 0.177790 0.206061 0.213760 0.169377 0.193069 0.206162 0.205264 0.193941 0.216072 0.189832 0.202506 0.220773 0.240721 0.225019 0.258382 0.244725 0.261613 0.231215 0.229979 0.287876 0.237351 0.268027 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 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 -0.162426 -0.167094 -0.170879 -0.256357 -0.081731 -0.303759 -0.095294 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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|A|A|A|A|A|A|A|A|A|A|A|A -18.2954 15.5023 17.3857 27.4129 36.2448 57.0001 61.7097 80.0775 96.0681 126.1416 129.7850 143.3321 168.9914 188.1131 200.7293 221.6254 238.2717 244.1548 271.8048 282.7575 303.6042 314.8488 335.2886 340.0911 376.1428 383.9777 400.3159 418.2629 425.5419 432.5452 451.0926 453.3942 481.3901 518.5405 540.2656 559.5337 571.0215 588.7885 607.9352 618.2167 633.4980 642.5986 667.5227 693.0242 724.3052 747.5386 755.2586 761.0512 762.6839 797.1714 805.9468 807.8553 823.9232 852.6256 857.0187 858.8273 879.3125 905.5887 919.8902 922.6715 949.1385 950.0482 956.9544 980.1066 983.6712 985.9915 991.6981 996.7657 1007.0150 1015.4521 1039.7950 1043.6221 1050.8024 1074.4725 1087.5770 1100.2874 1103.1516 1107.3921 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