Gaussian 09 GINC-KIMIK2034 CBGUSER 000184524 EM64L-G09RevD.01 13-Oct-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 286.22279999999984 0 1 AuxInfo=1/0/N:9,10,11,12,21,22,23,19,20,14,13,8,7,5,6,17,18,15,16,3,4,2,1/E:(1,2,3,4)(5,6)(8,9)(14,15)(16,17)/CRV:7.3,8.3,9.3,16.3,17.3,18.3,19.3,23.1/rA:56O1NNNCCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s7;s5;s5;s6;s6;s3;s13;s1s4s14;s4;s16;s16;s17;s18;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s13;s13;s14;s14;s4;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9292.inp" -scrdir="/scratch/" chk=000184524.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 000184524 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 15 5 6 7 8 13 42 15 16 47 9 10 24 11 12 25 8 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 14 43 44 15 45 46 17 18 19 21 20 22 23 48 23 49 50 51 52 53 54 55 56 1.2173 1.4953 1.4983 1.4933 1.4959 1.4945 1.0264 1.4035 1.4438 1.0176 1.5382 1.5393 1.1249 1.5359 1.5384 1.1264 1.5459 1.1117 1.1107 1.112 1.1113 1.0943 1.0976 1.0936 1.0938 1.098 1.0944 1.0956 1.0977 1.0942 1.0978 1.0952 1.0941 1.5388 1.1132 1.1133 1.5177 1.1106 1.1088 1.4133 1.4159 1.4046 1.4906 1.4001 1.4953 1.3939 1.0886 1.3971 1.0879 1.1093 1.098 1.0958 1.0989 1.0981 1.0999 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 5 5 6 8 8 13 15 15 16 2 2 2 9 9 10 2 2 2 11 11 12 2 2 2 8 8 26 3 3 3 7 7 28 5 5 5 30 30 31 5 5 5 33 33 34 6 6 6 36 36 37 6 6 6 39 39 40 3 3 3 14 14 43 13 13 13 15 15 45 1 1 4 4 4 17 16 16 19 16 16 20 17 17 23 18 18 23 17 17 17 50 50 51 18 18 18 53 53 54 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 22 22 22 23 23 23 6 7 7 13 42 42 16 47 47 9 10 24 10 24 24 11 12 25 12 25 25 8 26 27 26 27 27 7 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 14 43 44 43 44 44 15 45 46 45 46 46 4 14 14 17 18 18 19 21 21 20 22 22 23 48 48 23 49 49 50 51 52 51 52 52 53 54 55 54 55 55 20 56 56 116.391 114.5346 112.4681 111.6514 109.4939 109.4145 124.0484 120.4887 114.9448 108.3383 115.3333 106.7785 110.3061 107.9625 107.8416 109.6053 115.03 105.5772 110.6565 107.7574 107.843 107.6535 113.0984 110.4131 109.8792 109.7311 106.0544 108.3934 108.6676 113.6635 109.8336 109.8698 106.3631 112.2358 110.5624 111.0306 107.0101 107.7966 108.0137 112.3264 111.0833 110.9339 107.4466 107.1858 107.6394 112.2027 110.7456 110.9264 107.2895 107.6685 107.8141 111.7795 111.3454 111.161 107.3614 107.513 107.4597 108.2251 113.8847 109.1542 109.8769 109.4571 106.1767 110.2264 108.8847 110.4075 112.0622 109.5666 105.6019 122.3907 123.9318 113.6771 120.866 118.4566 120.6519 118.7042 121.6751 119.6195 119.1273 121.1278 119.7447 120.7686 119.466 119.7653 120.4164 119.8697 119.7117 109.8376 112.0471 113.0554 106.7356 107.2731 107.5835 112.21 111.5324 111.4427 106.8231 106.5386 108.0096 120.3267 119.8955 119.7777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 13 13 13 42 42 42 8 8 8 42 42 42 16 16 47 47 15 15 47 47 2 2 2 10 10 10 24 24 24 2 2 2 9 9 9 24 24 24 2 2 2 12 12 12 25 25 25 2 2 2 11 11 11 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 43 43 43 44 44 44 13 13 45 45 46 46 4 4 18 18 4 4 17 17 16 16 21 21 16 16 16 19 19 19 16 16 22 22 16 16 16 20 20 20 17 17 48 48 18 18 49 49 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 15 15 15 15 16 16 16 16 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 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 9 10 24 9 10 24 11 12 25 11 12 25 8 26 27 8 26 27 7 28 29 7 28 29 14 43 44 14 43 44 1 14 1 14 17 18 17 18 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3 28 29 3 28 29 3 28 29 15 45 46 15 45 46 15 45 46 1 4 1 4 1 4 19 21 19 21 20 22 20 22 23 48 23 48 50 51 52 50 51 52 23 49 23 49 53 54 55 53 54 55 20 56 20 56 19 56 19 56 153.7949 -82.0511 37.7371 -72.1401 52.0138 171.802 -60.6154 64.8076 -176.4262 164.4058 -70.1712 48.5951 136.7959 -101.625 17.0293 -87.354 34.2251 152.8794 -177.0036 -57.679 60.5317 61.6706 -179.0049 -60.7942 170.2932 -67.2074 51.2405 -68.3348 54.1645 172.6125 -4.1406 176.0974 -175.4585 4.7795 61.241 -120.585 -127.0072 51.1668 70.1493 -49.2509 -169.1243 -56.9572 -176.3574 63.7692 -174.5634 66.0364 -53.837 -60.8979 59.4794 179.1624 62.2188 -177.4039 -57.7209 179.8996 -59.7231 59.9599 70.9792 -48.8789 -168.5541 -56.9198 -176.778 63.5468 -174.6027 65.5391 -54.1361 -57.7809 62.295 -177.9231 67.0949 -172.8292 -53.0474 -175.2747 -55.1988 64.583 -179.2246 62.1867 -54.4798 57.212 -61.3767 -178.0432 -59.0261 -177.6148 65.7187 179.2204 -57.4736 58.0293 54.3076 177.6136 -66.8835 -61.9186 61.3874 176.8903 -15.7354 164.0224 -137.1695 42.5883 105.956 -74.2862 178.0788 -2.3115 -0.0551 179.5546 -177.5407 2.3098 0.6373 -179.5121 -0.3939 179.5068 179.9882 -0.1111 -69.7177 48.7313 170.5065 109.8885 -131.6625 -9.8873 -0.7813 179.7529 179.3661 -0.0997 169.5322 -70.6552 50.1456 -10.6181 109.1944 -130.0047 0.2553 -179.8783 -179.6452 0.2212 0.3442 -179.5224 179.8108 -0.0557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 336 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 56 56 56 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= 20910 NPrTT= 103867 LenC2= 15349 LenP2D= 46094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.53D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00149 0.00210 0.00264 0.00269 0.00283 0.00295 0.00325 0.00422 0.00448 0.00497 0.00720 0.00867 0.00872 0.01123 0.01325 0.01490 0.01521 0.01585 0.01845 0.01868 0.02024 0.02083 0.02099 0.02116 0.02132 0.02150 0.02896 0.03560 0.03879 0.04019 0.04144 0.04220 0.04348 0.04755 0.04978 0.05231 0.05342 0.05371 0.05422 0.05448 0.05454 0.05469 0.05486 0.05496 0.05516 0.05549 0.05563 0.05577 0.05766 0.06039 0.07116 0.07239 0.07277 0.07420 0.08888 0.08947 0.09281 0.09300 0.11544 0.12510 0.12694 0.12855 0.13019 0.15037 0.15683 0.15793 0.15907 0.15971 0.15985 0.15999 0.15999 0.16000 0.16000 0.16003 0.16008 0.16011 0.16014 0.16021 0.16023 0.16040 0.16046 0.16089 0.16132 0.16214 0.16314 0.17822 0.18047 0.19051 0.19661 0.21856 0.22069 0.22137 0.22216 0.22464 0.22726 0.23150 0.23395 0.23514 0.24594 0.24892 0.24973 0.25034 0.25179 0.26629 0.27958 0.28702 0.28784 0.28831 0.29028 0.29183 0.30474 0.30934 0.31161 0.31753 0.32271 0.32342 0.32410 0.32440 0.32459 0.32561 0.32592 0.32654 0.32824 0.32919 0.33028 0.33183 0.33379 0.33593 0.33698 0.33803 0.33863 0.33908 0.33930 0.33954 0.34013 0.34069 0.34149 0.34197 0.34298 0.34320 0.34334 0.34357 0.34378 0.34460 0.34811 0.34959 0.35022 0.35147 0.36883 0.39166 0.39998 0.40930 0.43125 0.43671 0.44327 0.44752 0.45319 0.45985 0.46642 0.49885 0.87604 RFO step: Lambda=-1.74262831D-08. 1 2 0.00073885 0.00000030 0.00000017 0.00000001 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 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2.78463 2.79983 2.79498 1.94970 2.64095 2.72236 1.93318 2.92787 2.94711 2.09255 2.92499 2.94297 2.09623 2.92553 2.10437 2.09424 2.09354 2.11069 2.09137 2.08548 2.09096 2.09068 2.08475 2.09091 2.09049 2.08604 2.09022 2.08966 2.08954 2.09092 2.92514 2.10703 2.09346 2.89490 2.08926 2.09406 2.69351 2.69809 2.67997 2.86139 2.67173 2.87089 2.66449 2.07160 2.66837 2.07160 2.08812 2.09027 2.08493 2.08390 2.09634 2.08994 2.07038 2.07642 2.06119 2.01267 1.99842 1.93605 1.93100 2.20841 2.02713 2.03487 1.93084 2.01217 1.84926 1.92210 1.87162 1.87028 1.95198 2.00322 1.83283 1.93383 1.86312 1.86851 1.95848 1.96142 1.90983 1.88512 1.89232 1.85251 1.93437 1.88522 1.98176 1.90478 1.89284 1.86244 1.93544 1.92417 1.93824 1.88453 1.87816 1.90174 1.94334 1.94555 1.92392 1.88623 1.87280 1.88954 1.95028 1.92283 1.92872 1.88711 1.87256 1.90073 1.93841 1.93727 1.92978 1.89132 1.87913 1.88595 1.92335 1.98460 1.88199 1.89189 1.91257 1.86795 1.94288 1.90385 1.89442 1.97072 1.87132 1.87789 2.15304 2.12774 2.00238 2.11058 2.05145 2.12047 2.05688 2.13179 2.09426 2.07174 2.10792 2.10347 2.11967 2.07114 2.09227 2.10636 2.08054 2.09620 1.92863 1.94250 1.93465 1.86054 1.90288 1.89256 1.93252 1.95999 1.94450 1.86669 1.88613 1.87023 2.09080 2.09617 2.09618 2.44883 -1.63926 0.42587 -1.24818 0.94691 3.01204 -1.15515 1.06709 3.11394 2.52696 -1.53398 0.51287 2.16922 -1.98537 0.06794 -1.50795 0.62064 2.67395 -3.12660 -1.04078 1.02104 0.95599 3.04180 -1.17956 3.04270 -1.11243 0.95581 -1.03727 1.09079 -3.12415 -0.04340 3.10687 -3.00710 0.14318 1.01189 -2.16907 -2.30829 0.79394 1.11156 -0.97464 -3.08422 -1.13322 3.06376 0.95418 3.12056 1.03436 -1.07522 -1.15760 0.95028 3.04914 1.04197 -3.13333 -1.03447 3.07222 -1.10309 0.99578 1.17938 -0.91880 -3.02002 -1.07968 3.10533 1.00411 -3.10831 1.07670 -1.02452 -1.19554 0.90980 3.00263 1.03590 3.14124 -1.04912 3.06119 -1.11665 0.97618 3.06887 0.99482 -1.02780 0.89735 -1.17669 3.08387 -1.10292 3.10622 1.08360 3.04539 -1.05163 0.98976 0.86334 3.04951 -1.19229 -1.16957 1.01660 3.05799 -1.03109 2.10195 3.10374 -0.04640 1.03845 -2.11169 3.13181 0.01394 0.03116 -3.08671 -3.11923 0.03375 -0.01723 3.13574 -0.02074 3.13628 3.09766 -0.02851 -1.31942 0.74424 2.85214 1.84639 -2.37313 -0.26524 -0.00789 -3.13517 3.12235 -0.00493 3.01060 -1.18724 0.91094 -0.11941 1.96594 -2.21906 -0.00340 -3.13673 3.12259 -0.01074 0.01812 -3.13174 -3.13791 -0.00459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.003803 0.000739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.497662e-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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 15 5 6 7 8 13 42 15 16 47 9 10 24 11 12 25 8 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 14 43 44 15 45 46 17 18 19 21 20 22 23 48 23 49 50 51 52 53 54 55 56 1.2663 1.4854 1.4874 1.4736 1.4816 1.4791 1.0317 1.3975 1.4406 1.023 1.5494 1.5595 1.1073 1.5479 1.5573 1.1093 1.5481 1.1136 1.1082 1.1079 1.1169 1.1067 1.1036 1.1065 1.1063 1.1032 1.1065 1.1062 1.1039 1.1061 1.1058 1.1057 1.1065 1.5479 1.115 1.1078 1.5319 1.1056 1.1081 1.4253 1.4278 1.4182 1.5142 1.4138 1.5192 1.41 1.0962 1.4121 1.0962 1.105 1.1061 1.1033 1.1028 1.1093 1.106 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A102 5 5 6 8 8 13 15 15 16 2 2 2 9 9 10 2 2 2 11 11 12 2 2 2 8 8 26 3 3 3 7 7 28 5 5 5 30 30 31 5 5 5 33 33 34 6 6 6 36 36 37 6 6 6 39 39 40 3 3 3 14 14 43 13 13 13 15 15 45 1 1 4 4 4 17 16 16 19 16 16 20 17 17 23 18 18 23 17 17 17 50 50 51 18 18 18 53 53 54 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 22 22 22 23 23 23 6 7 7 13 42 42 16 47 47 9 10 24 10 24 24 11 12 25 12 25 25 8 26 27 26 27 27 7 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 14 43 44 43 44 44 15 45 46 45 46 46 4 14 14 17 18 18 19 21 21 20 22 22 23 48 48 23 49 49 50 51 52 51 52 52 53 54 55 54 55 55 20 56 56 118.9647 118.0894 115.3139 114.4938 110.9237 110.6402 126.5371 116.1424 116.5873 110.6277 115.287 105.9542 110.1267 107.2372 107.1634 111.8416 114.7799 105.0108 110.8009 106.7466 107.0552 112.2125 112.3827 109.4198 108.0113 108.4221 106.1431 110.833 108.0121 113.5447 109.1351 108.4534 106.7117 110.8921 110.2484 111.0518 107.977 107.6104 108.9609 111.345 111.4725 110.2326 108.0732 107.3035 108.2619 111.7395 110.1675 110.5106 108.1263 107.2897 108.9041 111.0642 111.0005 110.5658 108.3635 107.6651 108.0574 110.2021 113.7085 107.8283 108.3988 109.5826 107.0238 111.3187 109.0789 108.5437 112.9141 107.2203 107.5962 123.3606 121.9133 114.7242 120.9283 117.5391 121.4929 117.851 122.1438 119.9913 118.7022 120.7753 120.5193 121.449 118.6673 119.8779 120.6867 119.2054 120.1028 110.504 111.2959 110.8466 106.5988 109.0275 108.4383 110.7245 112.3014 111.4129 106.9514 108.0664 107.1565 119.793 120.1023 120.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 13 13 13 42 42 42 8 8 8 42 42 42 16 16 47 47 15 15 47 47 2 2 2 10 10 10 24 24 24 2 2 2 9 9 9 24 24 24 2 2 2 12 12 12 25 25 25 2 2 2 11 11 11 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 43 43 43 44 44 44 13 13 45 45 46 46 4 4 18 18 4 4 17 17 16 16 21 21 16 16 16 19 19 19 16 16 22 22 16 16 16 20 20 20 17 17 48 48 18 18 49 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 15 15 15 15 16 16 16 16 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 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 9 10 24 9 10 24 11 12 25 11 12 25 8 26 27 8 26 27 7 28 29 7 28 29 14 43 44 14 43 44 1 14 1 14 17 18 17 18 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3 28 29 3 28 29 3 28 29 15 45 46 15 45 46 15 45 46 1 4 1 4 1 4 19 21 19 21 20 22 20 22 23 48 23 48 50 51 52 50 51 52 23 49 23 49 53 54 55 53 54 55 20 56 20 56 19 56 19 140.3243 -93.9105 24.4164 -71.533 54.2322 172.5591 -66.2247 61.1061 178.3796 144.7793 -87.8899 29.3836 124.3183 -113.719 3.9273 -86.4013 35.5613 153.2077 -179.1546 -59.6477 58.4852 54.7667 174.2737 -67.5935 174.3483 -63.7196 54.7778 -59.4258 62.5063 -178.9963 -2.4819 178.0056 -172.2785 8.209 57.9601 -124.2958 -132.2831 45.461 63.6789 -55.854 -176.7231 -64.9336 175.5335 54.6644 178.7853 59.2524 -61.6167 -66.325 54.448 174.7036 59.6973 -179.5296 -59.274 176.0246 -63.2023 57.0532 67.5933 -52.6229 -173.0144 -61.8484 177.9354 57.5438 -178.0765 61.7073 -58.6842 -68.5007 52.128 172.0388 59.3576 179.9863 -60.1028 175.3945 -63.9767 55.9341 175.8203 56.9894 -58.901 51.3987 -67.4322 176.6773 -63.2122 177.9569 62.0664 174.5042 -60.2405 56.7224 49.4801 174.7354 -68.3016 -66.9953 58.2599 175.2229 -59.0407 120.4796 177.8728 -2.6068 59.5381 -120.9416 179.4464 0.8087 1.7922 -176.8455 -178.724 1.9311 -0.9934 179.6617 -1.1907 179.6931 177.4775 -1.6387 -75.6541 42.5824 163.3579 105.7366 -136.0268 -15.2514 -0.452 -179.6326 178.8947 -0.286 172.5278 -67.9922 52.2274 -6.8052 112.6748 -127.1056 -0.198 -179.7227 178.9077 -0.617 1.0426 -179.4327 -179.7841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 286.22279999999984 AuxInfo=1/0/N:9,10,11,12,21,22,23,19,20,14,13,8,7,5,6,17,18,15,16,3,4,2,1/E:(1,2,3,4)(5,6)(8,9)(14,15)(16,17)/CRV:7.3,8.3,9.3,16.3,17.3,18.3,19.3,23.1/rA:56O1NNNCCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s7;s5;s5;s6;s6;s3;s13;s1s4s14;s4;s16;s16;s17;s18;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s13;s13;s14;s14;s4;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6917264 0.0621941 0.0597006 -9.93492 -9.92143 -9.91985 -9.91413 -9.91005 -9.90783 -9.90677 -9.90551 -9.90341 -9.89449 -9.89309 -9.89297 -9.89110 -9.87249 -9.87247 -9.87198 -9.87139 -9.87000 -0.97277 -0.85177 -0.82803 -0.81079 -0.77497 -0.71270 -0.70562 -0.70503 -0.68463 -0.67222 -0.63281 -0.62181 -0.61491 -0.60975 -0.60766 -0.57189 -0.54236 -0.53538 -0.53214 -0.52958 -0.50745 -0.47443 -0.47160 -0.44484 -0.43554 -0.43091 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5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.8002 1.6825 -2.7224 3.2989 -131.2000 -132.6369 -149.1567 3.6549 -5.2456 -1.6880 6.4645 5.0277 -11.4921 3.6549 -5.2456 -1.6880 116.0982 -15.6075 -3.0543 57.4399 14.2904 -6.9728 28.5149 -3.2317 2.9602 -22.0702 -20688.9424 -1671.5910 -744.8950 -15.6385 33.9929 -72.8157 23.7368 -162.3085 24.0457 -3730.7335 -3949.4931 -417.6417 -53.1613 -17.9917 -15.6438 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:9,10,11,12,21,22,23,19,20,14,13,8,7,5,6,17,18,15,16,3,4,2,1/E:(1,2,3,4)(5,6)(8,9)(14,15)(16,17)/CRV:7.3,8.3,9.3,16.3,17.3,18.3,19.3,23.1/rA:56O1NNNCCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s7;s5;s5;s6;s6;s3;s13;s1s4s14;s4;s16;s16;s17;s18;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s13;s13;s14;s14;s4;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6254484 0.0622013 0.0615128 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= 278 278 278 278 278 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 20910 NPrTT= 103867 LenC2= 15416 LenP2D= 46155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.99D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 278 279 279 279 279 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -981.365189198315 -981.567815112695 -0.202625914380 -981.745754422354 -0.177939309659 -980.532669469390 1.213084952964 -981.824971854697 -1.292302385306 -981.941739332375 -0.116767477678 -981.945637957516 -0.003898625141 -981.946696937950 -0.001058980434 -981.946781325536 -0.000084387586 -981.946785507941 -0.000004182406 -981.946746428739 0.000039079202 -981.946749794243 -0.000003365505 -981.946748171589 0.000001622654 -981.946750174197 -0.000002002608 -981.946750238193 -0.000000063996 -981.946750238798 -0.000000000605 -981.946750238878 -0.000000000080 -981.946750238916 -0.000000000038 -981.946750239 18 9.775247118002e+02 -6.005715024172e+03 2.185247198820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285062 IEndB= 285062 NGot= 939524096 MDV= 939343587 LenX= 939343587 LenY= 939255530 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. -3.14808275e-01 6.61934117e-01 -1.07107686e+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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003995521 -0.022157078 0.064114771 -0.001719740 0.002897244 -0.011038553 0.002261524 -0.017742697 0.011241049 0.009469460 -0.003300144 0.005076161 -0.001974901 -0.006593332 0.007336732 0.006383366 -0.001893042 0.007965061 -0.001618525 -0.007676253 0.011671167 0.004013567 0.007409269 -0.012799218 -0.002455192 -0.003483345 0.005028731 -0.005105943 -0.001607268 -0.005534469 0.003081605 -0.002612489 0.003484060 -0.000952326 -0.000374891 -0.004775762 -0.002972959 0.003454516 -0.007505606 -0.006522046 -0.001833044 -0.002708333 0.003960333 0.023610371 -0.063863048 -0.003959148 0.001040879 -0.001327585 -0.001804907 -0.003447801 0.000904531 -0.000185531 0.001484165 -0.001286077 0.000778908 -0.003919321 0.002318791 0.004508854 0.002110695 0.000077899 -0.011831507 -0.007365381 0.006463482 -0.003100462 0.009970600 0.000452781 0.012362024 -0.001361978 0.002730404 0.009484429 0.007195716 -0.001943156 -0.008998125 0.004596630 0.000578587 0.001789981 -0.000326525 0.000919890 0.000467441 -0.003157624 0.001930807 0.000881038 0.003821906 -0.001217099 -0.001763040 0.001986812 0.001105747 0.004751557 0.005272593 -0.003595220 0.000536599 -0.003695330 0.002584891 -0.006594557 0.005316287 0.001425978 0.006362629 0.004434392 -0.001386102 -0.001483883 0.002738346 -0.001639353 -0.006106722 0.004691758 0.002780444 -0.006078036 0.001118502 -0.001909676 0.002852176 0.000911722 0.003745010 -0.000875093 -0.006673634 -0.003284233 -0.003274807 -0.003107299 0.000493509 0.004229059 0.002952791 -0.004788724 -0.000519502 -0.007730595 -0.002022043 -0.000615083 0.005730436 -0.000725181 -0.000236488 -0.000035396 -0.000464371 -0.001459413 0.005021072 -0.001475650 0.001041312 -0.000229323 0.002949889 -0.000330770 0.000981241 0.001810075 -0.006634479 0.003228419 -0.002442911 0.000349667 -0.004805929 0.001043936 0.002875148 0.004746084 -0.000409563 0.000709117 -0.000597858 -0.002540925 -0.003875849 0.000528317 -0.004301987 0.005238767 -0.003224006 -0.000259761 0.003762611 -0.000070412 0.000062376 -0.003006671 0.001991284 -0.006401686 -0.004643017 0.000715294 0.000305425 0.004552032 -0.000935345 0.001044108 0.064114771 0.008703056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -981.962194083274 -981.962963057928 -0.000768974654 -981.962962437232 0.000000620696 -981.963033990470 -0.000071553239 -981.963034034512 -0.000000044042 -981.963035514267 -0.000001479755 -981.963037467066 -0.000001952799 -981.963037531095 -0.000000064029 -981.963037535252 -0.000000004157 -981.963037535565 -0.000000000313 -981.963037535609 -0.000000000045 -981.963037536 11 9.767706688178e+02 -5.981566819545e+03 2.173506227576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285062 IEndB= 285062 NGot= 939524096 MDV= 939343587 LenX= 939343587 LenY= 939255530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.730576 -14.034527 -13.977655 -13.970679 -10.000885 -9.942025 -9.924144 -9.923098 -9.920885 -9.917299 -9.914001 -9.911996 -9.907959 -9.907870 -9.901363 -9.900210 -9.899918 -9.897812 -9.877843 -9.877602 -9.876465 -9.876405 -9.874270 -0.944201 -0.854061 -0.828880 -0.814617 -0.772130 -0.709757 -0.705936 -0.703581 -0.684736 -0.671623 -0.634036 -0.620130 -0.612422 -0.609921 -0.604883 -0.573520 -0.544827 -0.543325 -0.536309 -0.530959 -0.506967 -0.477491 -0.473754 -0.443141 -0.433595 -0.429133 -0.425602 -0.418902 -0.412690 -0.400459 -0.383366 -0.379402 -0.377445 -0.376209 -0.372325 -0.369511 -0.366880 -0.358408 -0.357045 -0.356180 -0.349909 -0.346650 -0.340819 -0.333123 -0.331205 -0.327629 -0.325947 -0.325035 -0.314183 -0.309690 -0.307738 -0.301961 -0.301047 -0.296337 -0.293484 -0.290691 -0.287691 -0.275758 -0.272885 -0.244894 -0.210739 -0.203500 -0.199584 -0.166272 -0.143326 -0.043052 -0.028768 -0.014042 0.042375 0.063944 0.073662 0.090052 0.090662 0.096338 0.096600 0.099842 0.104436 0.109327 0.111911 0.113169 0.121318 0.124858 0.129627 0.129702 0.135870 0.138554 0.140978 0.142492 0.146445 0.147003 0.152853 0.155898 0.157222 0.162070 0.166137 0.169689 0.172461 0.173702 0.176217 0.178671 0.180708 0.181939 0.183702 0.187921 0.189786 0.196005 0.196872 0.200823 0.202696 0.211955 0.216745 0.221935 0.224279 0.230192 0.230849 0.235507 0.244907 0.246183 0.252735 0.255485 0.264532 0.270044 0.274909 0.275789 0.280721 0.287991 0.295497 0.296651 0.302612 0.308299 0.309223 0.318148 0.319559 0.330334 0.333776 0.337247 0.342979 0.348363 0.353490 0.355618 0.365025 0.371339 0.372831 0.377228 0.379364 0.384905 0.394430 0.397240 0.399254 0.404166 0.405781 0.412844 0.416541 0.426212 0.429185 0.433308 0.437753 0.441601 0.449920 0.452732 0.458605 0.460411 0.464356 0.477459 0.482727 0.494149 0.496857 0.506862 0.524390 0.534617 0.542629 0.550602 0.561056 0.573635 0.580880 0.598159 0.619325 0.629847 0.648041 0.658804 0.670794 0.686164 0.704959 0.710153 0.720329 0.761112 0.776647 0.786584 0.798518 0.804485 0.820722 0.822234 0.838106 0.860594 0.881993 0.900164 0.903975 0.919493 0.926199 0.932323 0.938874 0.951885 0.958202 0.963434 0.967917 0.976793 0.994130 1.000076 1.009200 1.016537 1.025187 1.032055 1.037812 1.046923 1.055788 1.077614 1.079840 1.081453 1.097520 1.099493 1.105977 1.106651 1.128272 1.132524 1.142603 1.149443 1.152148 1.161915 1.174191 1.176208 1.190071 1.205566 1.212059 1.218476 1.229325 1.239516 1.258138 1.262601 1.275857 1.286621 1.323480 1.330695 1.344486 1.424392 1.443159 1.449571 1.479563 1.507961 1.598763 1.749875 22.314097 22.442270 22.489285 22.543147 22.551676 22.557226 22.589510 22.598043 22.625138 22.633044 22.640297 22.648699 22.651267 22.655568 22.669462 22.682653 22.688146 22.698676 22.798938 31.515615 31.521129 31.557680 41.583236 29.117135 22.044948 22.049000 22.049357 15.957780 15.955520 15.961027 15.961181 15.959107 15.955314 15.955443 15.958188 15.958222 15.955604 15.955666 15.954999 15.956040 15.954925 15.955394 15.956781 15.956626 15.956560 15.956551 2.453538 2.073810 1.683405 1.754142 1.560686 1.494839 1.480448 1.386574 1.528895 1.550394 1.508582 1.551783 1.331796 1.506860 1.370698 1.586490 1.403496 1.437343 1.379146 1.477554 1.568673 1.336676 1.327893 1.217162 1.050702 1.195361 1.188609 1.176624 1.317999 1.175328 1.150729 1.089599 1.112015 1.177100 1.208011 1.107220 1.249062 1.114654 1.261814 1.058675 1.056799 1.413221 1.649363 1.087139 1.223889 1.329933 1.183833 1.177219 1.243324 1.295326 1.210879 1.169859 1.404168 1.270962 1.228727 1.318236 1.241568 1.303996 1.287897 1.708561 1.189563 1.951686 1.900374 1.674998 1.818057 1.672903 1.436012 1.955728 1.219439 1.238924 1.070504 1.405762 1.048606 1.132180 1.229517 1.408297 1.030799 1.127852 1.183785 1.210231 1.480593 1.094342 1.178572 1.207833 1.016047 1.110127 1.030327 1.150905 1.386170 1.117460 1.158709 1.227176 1.285614 1.325153 1.221852 1.229244 1.041691 1.051651 1.124845 1.095786 1.135523 1.214619 1.147377 1.242570 1.151113 1.414203 1.129577 1.122783 1.350531 1.319114 1.711175 1.405852 1.363487 1.456563 1.269920 1.432211 1.232410 1.320491 1.316372 1.466900 1.476314 1.597903 1.472714 1.436202 1.338050 1.480302 1.345129 1.636909 1.498524 1.441349 1.720840 1.390937 1.654147 1.642431 1.197097 1.411821 1.427356 1.817103 1.856192 1.582561 2.055820 2.077328 2.071457 2.242256 2.507937 2.012917 1.729614 1.936603 2.439205 1.811443 2.073496 2.326389 1.791569 2.045503 2.032870 1.826957 2.096470 1.937496 2.108329 2.210869 2.445832 1.796522 2.490689 2.214302 1.901565 2.237212 2.545523 1.777339 2.034260 2.111065 1.878740 2.380425 1.966485 1.957476 2.160591 1.907126 2.068943 3.289907 2.088824 2.112103 2.107744 2.279068 2.247915 2.465489 2.342062 2.326606 2.516367 2.368871 2.596598 2.562675 2.665907 2.602047 2.701853 2.739205 2.862225 2.957646 2.910772 2.871342 2.877794 2.849136 2.910224 2.933130 2.998585 3.145236 2.993818 3.035133 2.927828 2.858018 2.924488 2.825037 2.859437 2.771235 2.825903 2.756132 2.753195 2.625762 2.671775 2.584367 2.699787 2.634618 2.664752 2.647443 2.592073 2.667511 2.664544 2.675569 2.596068 2.804399 2.831459 2.629848 2.619133 2.802564 2.753677 2.717042 2.741906 2.749453 2.622112 2.682394 2.706120 2.671804 2.816038 2.754032 2.769151 2.923029 2.967712 3.008694 4.083734 3.795005 3.455706 5.192142 57.411126 57.405393 57.412959 57.409595 57.406293 57.409626 57.407196 57.410590 57.398707 57.377793 57.390949 57.387176 57.395450 57.387318 57.385392 57.385753 57.395198 57.390286 57.383405 80.072603 80.072445 80.071303 105.843564 9.767706688178D+02 PT12925.300S 2017-10-13T22:55:03.000+02:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13242 0.85925 0.96898 0.84342 1.31654 1.03603 1.06663 0.42605 0.34993 0.21936 1.15940 0.83090 0.82552 0.76972 0.91706 0.90572 1.18436 0.09462 0.05615 0.38174 1.15946 0.83087 0.84056 0.78730 0.89336 0.94003 1.18284 0.09355 0.09884 0.44604 1.15916 0.83108 0.81874 0.76383 0.96104 1.15358 1.00156 0.12807 0.45972 0.21403 1.17440 0.81416 0.73381 0.54025 0.84055 0.86197 0.87135 0.10723 0.05847 0.04951 1.17441 0.81413 0.73550 0.53331 0.91108 0.80308 0.85569 0.10796 0.04466 0.04126 1.17434 0.81412 0.73023 0.65129 0.81828 0.90310 0.90566 0.04770 0.15805 0.15823 1.17438 0.81414 0.73390 0.62521 0.80953 0.90109 0.90250 0.02809 0.20575 0.19871 1.17424 0.81424 0.72821 0.67987 0.91743 0.90537 0.89413 0.21625 0.19505 0.18341 1.17422 0.81426 0.72647 0.68280 0.91735 0.91185 0.89539 0.21078 0.20315 0.15750 1.17423 0.81427 0.72681 0.68512 0.90233 0.90821 0.91056 0.18398 0.21667 0.21055 1.17422 0.81429 0.72650 0.67631 0.91362 0.92553 0.88534 0.21900 0.21945 0.14919 1.17434 0.81426 0.73079 0.63113 0.79859 0.92025 0.90302 0.02183 0.20838 0.15970 1.17423 0.81412 0.72293 0.65488 0.86766 0.91250 0.91048 0.11444 0.20089 0.20160 1.17451 0.81404 0.78999 0.25194 0.89278 0.75966 0.84612 0.07558 0.11535 0.05630 1.17432 0.81386 0.75274 0.39163 0.80694 0.93257 0.84740 -0.00608 -0.01488 0.18238 1.17438 0.81386 0.76197 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0.20270 0.21195 0.21674 0.22194 0.22428 0.23019 0.23085 0.23551 0.24491 0.24618 0.25274 0.25549 0.26453 0.27004 0.27491 0.27579 0.28072 0.28799 0.29550 0.29665 0.30261 0.30830 0.30922 0.31815 0.31956 0.33033 0.33378 0.33725 0.34298 0.34836 0.35349 0.35562 0.36503 0.37134 0.37283 0.37723 0.37936 0.38491 0.39443 0.39724 0.39925 0.40417 0.40578 0.41284 0.41654 0.42621 0.42919 0.43331 0.43775 0.44160 0.44992 0.45273 0.45860 0.46041 0.46436 0.47746 0.48273 0.49415 0.49686 0.50686 0.52439 0.53462 0.54263 0.55060 0.56106 0.57364 0.58088 0.59816 0.61932 0.62985 0.64804 0.65880 0.67079 0.68616 0.70496 0.71015 0.72033 0.76111 0.77665 0.78658 0.79852 0.80448 0.82072 0.82223 0.83811 0.86059 0.88199 0.90016 0.90398 0.91949 0.92620 0.93232 0.93887 0.95188 0.95820 0.96343 0.96792 0.97679 0.99413 1.00008 1.00920 1.01654 1.02519 1.03205 1.03781 1.04692 1.05579 1.07761 1.07984 1.08145 1.09752 1.09949 1.10598 1.10665 1.12827 1.13252 1.14260 1.14944 1.15215 1.16191 1.17419 1.17621 1.19007 1.20557 1.21206 1.21848 1.22932 1.23952 1.25814 1.26260 1.27586 1.28662 1.32348 1.33070 1.34449 1.42439 1.44316 1.44957 1.47956 1.50796 1.59876 1.74987 22.31410 22.44227 22.48929 22.54315 22.55168 22.55723 22.58951 22.59804 22.62514 22.63304 22.64030 22.64870 22.65127 22.65557 22.66946 22.68265 22.68815 22.69868 22.79894 31.51562 31.52113 31.55768 41.58324 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 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73058 -14.03453 -13.97766 -13.97068 -10.00088 -9.94202 -9.92414 -9.92310 -9.92089 -9.91730 -9.91400 -9.91200 -9.90796 -9.90787 -9.90136 -9.90021 -9.89992 -9.89781 -9.87784 -9.87760 -9.87647 -9.87641 -9.87427 -0.94420 -0.85406 -0.82888 -0.81462 -0.77213 -0.70976 -0.70594 -0.70358 -0.68474 -0.67162 -0.63404 -0.62013 -0.61242 -0.60992 -0.60488 -0.57352 -0.54483 -0.54333 -0.53631 -0.53096 -0.50697 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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0.217281 0.236693 0.221353 0.245416 0.225176 0.00000 -3.88268863e-01 -3.69717964e-02 -1.22674117e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9869 -0.0940 -3.1181 3.2719 -130.8422 -139.2450 -146.5146 -2.1205 -10.0397 -6.0959 8.0250 -0.3777 -7.6473 -2.1205 -10.0397 -6.0959 137.8662 -27.8385 -12.2261 34.4805 -12.9731 -26.5008 39.8762 -22.3085 0.2045 -47.7960 -20140.0851 -1414.7902 -1263.7522 -95.2617 -357.2977 -90.1237 54.3673 -240.5585 32.5592 -3810.0643 -3814.6031 -441.0337 -139.8299 -49.6335 -37.9601 0 -981.9630375 8.179E-9 9.599E-6 5.9664258,-0.2808347,-5.6855911,-1.5765341,-7.4642707,-4.5321698 C01 [X(C19H33N3O1)] -0.3882689 -0.0369718 -1.2267412 @ 0.000001765 -0.000004849 0.000016969 -0.000029483 0.000001901 -0.000029588 -0.000009406 -0.000011318 0.000021966 -0.000034355 0.000011492 -0.000017174 0.000023978 -0.000018630 0.000014801 0.000024835 -0.000011734 0.000030503 -0.000004029 -0.000003722 0.000001356 0.000020024 0.000003741 -0.000016379 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0.000007951 -0.000002617 -0.000004565 0.000005138 -0.000000392 -0.000006240 0.000000409 0.000001309 0.000000976 -0.000009048 -0.000000069 0.000000607 0.000004023 0.000003832 0.000007169 0.000000259 -0.000000188 0.000007229 -0.000001703 0.000008349 -0.000001088 0.000004850 0.000002275 -0.000001609 0.000009681 0.000004476 0.000006122 -0.000000988 0.000004212 0.000005038 -0.000004430 -0.000000408 -0.000004138 0.000001829 -0.000001301 -0.000005537 0.000001598 0.000002071 -0.000003197 -0.000009038 -0.000000245 0.000007296 -0.000000868 0.000002652 -0.000003155 -0.000005079 0.000001068 -0.000011748 -0.000009275 0.000001719 -0.000001982 -0.000003267 0.000000055 0.000008691 0.000004258 -0.000003251 0.000005650 0.000002935 -0.000005445 0.000002831 0.000002618 0.000001872 -0.000000413 -0.000008649 286.22279999999984 AuxInfo=1/0/N:9,10,11,12,21,22,23,19,20,14,13,8,7,5,6,17,18,15,16,3,4,2,1/E:(1,2,3,4)(5,6)(8,9)(14,15)(16,17)/CRV:7.3,8.3,9.3,16.3,17.3,18.3,19.3,23.1/rA:56O1NNNCCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s7;s5;s5;s6;s6;s3;s13;s1s4s14;s4;s16;s16;s17;s18;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s13;s13;s14;s14;s4;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000184524 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C19H33N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:9,10,11,12,21,22,23,19,20,14,13,8,7,5,6,17,18,15,16,3,4,2,1/E:(1,2,3,4)(5,6)(8,9)(14,15)(16,17)/CRV:7.3,8.3,9.3,16.3,17.3,18.3,19.3,23.1/rA:56O1NNNCCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s7;s5;s5;s6;s6;s3;s13;s1s4s14;s4;s16;s16;s17;s18;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s13;s13;s14;s14;s4;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10492.inp" -scrdir="/scratch/" chk=000184524-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 000184524 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000451 0.000071 0.059137 0.023105 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.062335e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1849.3268894729 296 684 296 88 88 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 56 56 56 1.00e+00 60 F C19H33N3O 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 0 0 0 286.22279999999984 AuxInfo=1/0/N:9,10,11,12,21,22,23,19,20,14,13,8,7,5,6,17,18,15,16,3,4,2,1/E:(1,2,3,4)(5,6)(8,9)(14,15)(16,17)/CRV:7.3,8.3,9.3,16.3,17.3,18.3,19.3,23.1/rA:56O1NNNCCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s7;s5;s5;s6;s6;s3;s13;s1s4s14;s4;s16;s16;s17;s18;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s13;s13;s14;s14;s4;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6254483 0.0622013 0.0615128 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= 20910 NPrTT= 103867 LenC2= 15416 LenP2D= 46155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.99D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 279 279 279 279 279 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -981.393057482795 -981.583407014580 -0.190349531785 -981.703945655530 -0.120538640950 -980.742434161259 0.961511494271 -981.876990351707 -1.134556190448 -981.957531464719 -0.080541113012 -981.962103186542 -0.004571721823 -981.962488319785 -0.000385133243 -981.962610537117 -0.000122217332 -981.963084971253 -0.000474434136 -981.963083015802 0.000001955450 -981.963086842639 -0.000003826837 -981.963089096334 -0.000002253695 -981.963089353868 -0.000000257534 -981.963089362643 -0.000000008775 -981.963089362842 -0.000000000198 -981.963089362882 -0.000000000040 -981.963089363 17 9.767703530960e+02 -5.981566064888e+03 2.173505732957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285562 IEndB= 285562 NGot= 939524096 MDV= 939343087 LenX= 939343087 LenY= 939255030 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523236 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= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 3.68D+02 8.50D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 9.07D+01 2.99D+00. 168 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 2.01D-01 4.70D-02. 168 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 2.77D-05 6.23D-04. 73 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 4.66D-09 1.04D-05. 3 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 5.45D-13 8.72D-08. 2 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 4.98D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 750 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.033 6.224 218.457 10.165 -13.287 185.453 444.666 9.279 381.928 22.297 -39.681 327.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6609.400S 2017-10-13T23:22:49.000+02:00 -18.73058 -14.03453 -13.97766 -13.97071 -10.00088 -9.94204 -9.92415 -9.92310 -9.92089 -9.91730 -9.91401 -9.91201 -9.90796 -9.90787 -9.90137 -9.90022 -9.89992 -9.89782 -9.87785 -9.87762 -9.87646 -9.87640 -9.87427 -0.94420 -0.85406 -0.82889 -0.81462 -0.77213 -0.70976 -0.70594 -0.70358 -0.68474 -0.67163 -0.63404 -0.62013 -0.61242 -0.60992 -0.60488 -0.57352 -0.54483 -0.54333 -0.53631 -0.53096 -0.50697 -0.47749 -0.47376 -0.44314 -0.43360 -0.42914 -0.42560 -0.41891 -0.41269 -0.40046 -0.38337 -0.37940 -0.37745 -0.37621 -0.37233 -0.36951 -0.36688 -0.35841 -0.35704 -0.35618 -0.34991 -0.34665 -0.34082 -0.33313 -0.33121 -0.32763 -0.32595 -0.32503 -0.31419 -0.30969 -0.30774 -0.30197 -0.30105 -0.29634 -0.29348 -0.29069 -0.28769 -0.27576 -0.27289 -0.24489 -0.21074 -0.20350 -0.19959 -0.16628 -0.14335 -0.04306 -0.02877 -0.01405 0.04237 0.06394 0.07366 0.09005 0.09066 0.09634 0.09660 0.09983 0.10443 0.10932 0.11191 0.11316 0.12132 0.12485 0.12962 0.12970 0.13587 0.13855 0.14097 0.14248 0.14644 0.14700 0.15286 0.15590 0.15722 0.16208 0.16613 0.16969 0.17245 0.17369 0.17621 0.17867 0.18070 0.18193 0.18371 0.18791 0.18978 0.19601 0.19686 0.20082 0.20269 0.21196 0.21674 0.22192 0.22428 0.23015 0.23084 0.23551 0.24489 0.24618 0.25271 0.25546 0.26451 0.27005 0.27490 0.27577 0.28071 0.28797 0.29546 0.29665 0.30261 0.30822 0.30919 0.31815 0.31955 0.33032 0.33377 0.33725 0.34296 0.34835 0.35347 0.35556 0.36502 0.37134 0.37283 0.37723 0.37935 0.38489 0.39440 0.39722 0.39925 0.40418 0.40578 0.41284 0.41648 0.42622 0.42919 0.43330 0.43775 0.44158 0.44991 0.45274 0.45860 0.46041 0.46435 0.47745 0.48271 0.49413 0.49685 0.50681 0.52440 0.53461 0.54263 0.55060 0.56105 0.57363 0.58086 0.59817 0.61933 0.62986 0.64806 0.65883 0.67081 0.68616 0.70495 0.71015 0.72030 0.76111 0.77662 0.78659 0.79852 0.80447 0.82072 0.82220 0.83809 0.86059 0.88199 0.90016 0.90397 0.91948 0.92620 0.93232 0.93888 0.95189 0.95819 0.96341 0.96790 0.97678 0.99411 1.00008 1.00919 1.01653 1.02519 1.03205 1.03781 1.04691 1.05578 1.07761 1.07984 1.08144 1.09752 1.09949 1.10597 1.10665 1.12828 1.13252 1.14260 1.14944 1.15212 1.16192 1.17418 1.17621 1.19005 1.20555 1.21204 1.21846 1.22932 1.23951 1.25814 1.26259 1.27585 1.28659 1.32347 1.33069 1.34448 1.42438 1.44317 1.44957 1.47952 1.50791 1.59875 1.74992 22.31409 22.44227 22.48928 22.54314 22.55167 22.55722 22.58950 22.59804 22.62514 22.63304 22.64030 22.64870 22.65126 22.65557 22.66946 22.68264 22.68814 22.69867 22.79893 31.51561 31.52112 31.55765 41.58323 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 54 55 56 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.247510 -0.126894 -0.275940 -0.479412 -0.031030 -0.045055 -0.388554 -0.371341 -0.688805 -0.699889 -0.688083 -0.693308 -0.353874 -0.544931 0.196389 0.156981 0.365702 0.339787 -0.412935 -0.423431 -0.823340 -0.835851 -0.232361 0.194499 0.199353 0.216529 0.187388 0.207130 0.203234 0.203913 0.229144 0.200681 0.201653 0.236834 0.211257 0.201148 0.229566 0.206062 0.208542 0.217231 0.208992 0.236297 0.232253 0.207020 0.225909 0.220811 0.302905 0.232542 0.232005 0.288361 0.216500 0.217296 0.236698 0.221360 0.245412 0.225160 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N N C C C C C C C C C C C C C C C C C C C -0.247510 -0.126894 -0.039643 -0.176507 0.163468 0.154298 0.015363 0.039023 -0.055067 -0.050145 -0.051307 -0.058544 0.085399 -0.098211 0.196389 0.156981 0.365702 0.339787 -0.180393 -0.191426 -0.101183 -0.132380 -0.007201 0.00000 -4.13621369e-01 -5.06973399e-01 1.10880967e+00 3.09032637e+02 6.22365175e+00 2.18456647e+02 1.01646358e+01 -1.32872590e+01 1.85453492e+02 -1.5919 -0.0009 -0.0005 0.0009 3.6005 7.2161 13.7527 19.6763 23.5377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9109 18.5986 22.7827 38.7136 50.2535 57.4948 68.3271 79.5955 84.9482 91.4036 119.1466 125.5598 135.2499 147.4005 164.3478 175.2889 187.2286 190.7340 205.4914 217.1735 221.0336 229.0700 236.4049 270.9910 274.7449 278.6073 300.1217 315.7222 325.2545 332.2372 354.5992 385.3189 405.6868 431.2101 467.7746 475.7552 505.7859 515.4438 516.9255 522.5782 542.8801 558.7097 589.1487 606.8191 672.9908 700.7995 712.6279 719.3298 764.5309 779.1075 783.5693 798.8249 837.1225 842.7933 875.2880 899.4196 900.2351 902.6181 912.2475 918.9676 924.9012 947.9390 976.2508 982.0288 988.3257 1009.9559 1016.9613 1039.7768 1043.5478 1045.9001 1052.3212 1056.8759 1079.2014 1092.1828 1100.2563 1115.4049 1124.3115 1129.2638 1139.6997 1156.0674 1162.3723 1177.6800 1184.9920 1213.2954 1219.9046 1236.4623 1252.1153 1260.4173 1276.0212 1278.8349 1287.0698 1292.2536 1296.6282 1303.9300 1317.5138 1355.0973 1365.2352 1366.3112 1369.4029 1370.7513 1379.6087 1384.3245 1389.5151 1390.3052 1395.7636 1398.6175 1435.2017 1447.6821 1451.5087 1456.0684 1457.0593 1457.8511 1461.5605 1462.7976 1468.3766 1469.2063 1472.2449 1473.7001 1477.4986 1480.2029 1482.9859 1486.6466 1487.8803 1489.0555 1491.9647 1497.9708 1603.1253 1605.5452 1624.9777 2888.8430 2911.5171 2919.1979 2960.8602 2971.1354 2971.2761 2976.6632 2977.0859 2978.1688 2978.3675 2987.3062 2997.4264 2998.7063 3006.9585 3021.7000 3038.8079 3055.7364 3059.0062 3060.8169 3062.3336 3069.2883 3070.1474 3075.7020 3087.0446 3087.0477 3088.4964 3089.6349 3092.4789 3121.6348 3131.9203 3156.7543 3404.8273 3517.7579 4.4479 3.7278 4.2812 3.7397 3.2219 2.4618 3.2200 3.4256 2.6586 4.2182 2.7201 3.4658 3.5258 2.0315 1.5449 1.1412 1.3584 1.4345 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