Gaussian 09 GINC-KIMIK2029 CBGUSER 000182559 EM64L-G09RevD.01 17-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 246.19869999999986 0 1 AuxInfo=1/0/N:19,13,11,20,17,7,9,14,16,12,15,5,18,10,6,8,4,3,2,1/CRV:4.3,5.3,8.3,9.3,11.3,13.3,14.3,16.3/rA:43ONCCCCCC3CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s3;s3;s2s7;s6s8;s3;s2;s5;s6;s12s14;s8;s10;s1s16;s15;s17s18;s4;s5;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;s14;s16;s17;s19;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3806.inp" -scrdir="/scratch/" chk=000182559.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 000182559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 19 20 18 43 4 9 12 5 7 8 11 5 6 21 13 22 10 14 23 9 24 25 10 16 26 27 17 28 29 30 15 31 32 33 34 35 15 36 19 18 37 20 38 20 39 40 41 42 1.3781 0.9863 1.4991 1.5013 1.4963 1.5562 1.5529 1.5266 1.5386 1.546 1.5568 1.1225 1.5296 1.1202 1.5165 1.5095 1.1254 1.5344 1.1074 1.1053 1.4104 1.4038 1.1134 1.1116 1.4077 1.0955 1.095 1.0962 1.5114 1.1159 1.1112 1.0956 1.0969 1.0954 1.3395 1.0883 1.4946 1.3981 1.0854 1.3912 1.0915 1.402 1.0983 1.0994 1.098 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 4 9 5 5 5 7 7 8 2 2 2 5 5 6 3 3 3 4 4 13 4 4 4 10 10 14 3 3 3 9 9 24 3 3 10 2 2 2 7 7 26 6 6 8 3 3 3 28 28 29 2 2 2 15 15 31 5 5 5 33 33 34 6 6 15 12 12 14 8 8 18 10 10 20 1 1 16 15 15 15 39 39 40 17 17 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 43 9 12 12 7 8 11 8 11 11 5 6 21 6 21 21 4 13 22 13 22 22 10 14 23 14 23 23 9 24 25 24 25 25 10 16 16 7 26 27 26 27 27 8 17 17 28 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 15 36 36 14 19 19 18 37 37 20 38 38 16 20 20 39 40 41 40 41 41 18 42 42 111.9866 112.7272 109.515 110.5515 107.4763 110.6392 109.597 108.3064 108.8512 111.8462 108.7566 114.2045 105.8817 111.416 108.6754 107.6333 108.215 113.5227 107.9438 111.1904 107.6625 108.1025 113.8879 110.7772 106.5524 111.1883 106.6589 107.3707 112.2495 109.1355 110.0354 109.5734 109.3 106.3738 121.2064 119.333 119.4391 110.7303 112.3589 107.2691 109.8246 109.4067 107.1199 122.63 117.8699 119.4778 111.2353 111.9809 111.2695 107.1776 107.4729 107.4696 114.2752 107.0089 109.0765 109.3183 111.0274 105.7103 111.2453 111.9587 111.4591 107.1794 107.1189 107.6283 124.0131 114.6164 121.3704 121.7824 115.4055 122.8085 119.375 120.4819 120.1431 121.7924 119.523 118.6843 122.3745 115.3665 122.2587 111.6394 110.9276 112.628 107.4268 107.0095 106.9206 117.6159 122.1934 120.1905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 43 43 9 9 9 12 12 12 4 4 4 12 12 12 4 4 4 9 9 9 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 7 7 11 11 5 5 5 7 7 7 8 8 8 2 2 2 6 6 6 21 21 21 2 2 2 5 5 5 21 21 21 3 3 3 4 4 4 22 22 22 4 4 14 14 23 23 4 4 10 10 23 23 3 3 3 24 24 24 25 25 25 3 3 16 16 3 3 10 10 6 6 8 8 2 2 31 31 32 32 6 6 36 36 12 12 12 14 14 14 8 8 37 37 10 10 38 38 1 1 16 16 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 16 20 5 6 21 5 6 21 7 26 27 7 26 27 15 31 32 15 31 32 4 13 22 4 13 22 4 13 22 9 24 25 9 24 25 9 24 25 10 16 10 16 10 16 28 29 30 28 29 30 28 29 30 3 13 22 3 13 22 3 13 22 10 14 23 10 14 23 10 14 23 33 34 35 33 34 35 33 34 35 8 17 8 17 8 17 15 36 15 36 15 36 2 26 27 2 26 27 2 26 27 6 17 6 17 18 37 18 37 20 38 20 38 14 19 14 19 14 19 12 19 12 19 39 40 41 39 40 41 1 20 1 20 18 42 18 42 17 42 17 42 0.0512 179.8738 -60.3352 64.7947 -176.9635 176.1433 -58.7268 59.515 54.5827 -68.6318 173.9036 177.5274 54.3128 -63.1517 46.5022 -74.66 171.4237 -78.2915 160.5463 46.6301 -61.5158 174.5484 54.7358 56.5491 -67.3867 172.8006 -179.6584 56.4057 -63.4069 57.0114 -64.6623 178.9691 -62.5531 175.7731 59.4046 175.6354 53.9617 -62.4069 -26.6971 154.9991 90.8598 -87.444 -149.1863 32.51 48.0022 167.9052 -71.7953 -69.2818 50.6212 170.9207 171.084 -69.0129 51.2866 63.5788 -171.0963 -52.8552 -63.1691 62.1559 -179.603 178.4034 -56.2717 61.9694 -86.2054 40.0103 156.4904 37.5051 163.7207 -79.7992 156.5557 -77.2286 39.2515 -69.7297 50.1673 170.787 167.968 -72.135 48.4847 49.9926 169.8897 -69.4906 -6.2063 175.521 -132.2058 49.5215 111.0363 -67.2364 -10.1002 169.8418 117.6045 -62.4535 -126.0737 53.8683 -53.0751 71.5921 -171.1003 68.3482 -166.9847 -49.6771 -175.4507 -50.7836 66.5241 0.9995 179.2455 179.3015 -2.4526 179.9767 0.0431 1.6426 -178.291 179.9978 -0.2007 1.6688 -178.5296 -18.5334 162.1349 101.3434 -77.9883 -142.415 38.2533 -0.247 179.0348 179.8149 -0.9034 49.8241 -69.9554 170.2433 -129.5 110.7205 -9.0807 179.8076 -0.0028 -0.2585 179.9311 -0.0455 179.7686 -179.8486 -0.0346 179.3769 -0.441 -0.8003 179.3818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 258 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 69867 LenC2= 12921 LenP2D= 42479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.45D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00260 0.00356 0.00535 0.00652 0.01001 0.01058 0.01169 0.01178 0.01222 0.01579 0.01651 0.01981 0.01987 0.02055 0.02069 0.02091 0.02104 0.02113 0.02148 0.02424 0.03100 0.03506 0.03906 0.03987 0.04215 0.04536 0.04697 0.04838 0.04948 0.05061 0.05275 0.05407 0.05555 0.05577 0.05601 0.05749 0.05884 0.06305 0.06396 0.06612 0.07106 0.07295 0.07662 0.08067 0.08382 0.08758 0.08964 0.09750 0.10000 0.10750 0.11881 0.12966 0.14494 0.15688 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16046 0.16068 0.16177 0.16493 0.17542 0.18128 0.20039 0.21881 0.22636 0.23782 0.23996 0.24643 0.24959 0.25060 0.25582 0.26033 0.26375 0.27726 0.28467 0.28749 0.29492 0.29565 0.30156 0.30477 0.30782 0.31194 0.31334 0.31526 0.31637 0.31886 0.32090 0.32384 0.32470 0.32649 0.32912 0.33118 0.33236 0.33766 0.33883 0.33947 0.34053 0.34147 0.34186 0.34197 0.34300 0.34502 0.34754 0.35178 0.35370 0.36304 0.39334 0.41469 0.44119 0.45116 0.45596 0.48164 0.49872 0.50381 0.54688 RFO step: Lambda=-2.08090235D-07. 1 2 3 0.00095283 0.00000140 0.00000000 0.00000134 0.00000008 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 2.66477 1.86954 2.82020 2.81225 2.79737 2.95460 2.96375 2.91418 2.92917 2.91867 2.95524 2.09590 2.91907 2.09667 2.91390 2.89053 2.10450 2.90528 2.09405 2.09290 2.69639 2.68081 2.10728 2.09232 2.68292 2.09038 2.09006 2.08651 2.89407 2.10080 2.09463 2.08668 2.08819 2.09121 2.57101 2.07680 2.86130 2.66658 2.07370 2.65725 2.07123 2.66642 2.09513 2.09480 2.08665 2.06673 1.93000 1.97886 1.92614 1.96614 1.86759 1.91182 1.92222 1.90764 1.88358 1.96805 1.92172 1.97679 1.84682 1.94593 1.89659 1.87102 1.89317 1.99399 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2.14742 2.11686 2.08760 2.07867 2.13620 2.08212 2.06486 2.14245 2.04193 2.09877 1.94029 1.93966 1.95260 1.85952 1.88268 1.88530 2.06835 2.12864 2.08620 -0.00042 3.13274 -1.04219 1.14986 -3.08858 3.01759 -1.07354 0.97120 0.94090 -1.20537 3.02201 -3.13977 0.99714 -1.05866 0.85576 -1.27902 2.99466 -1.37476 2.77365 0.76414 -1.03799 3.05467 0.95784 1.02810 -1.16243 3.02393 -3.08111 1.01155 -1.08528 0.98246 -1.12780 3.11144 -1.08624 3.08669 1.04274 3.05061 0.94035 -1.10360 -0.51091 2.66020 1.53013 -1.58194 -2.65778 0.51333 0.82128 2.88733 -1.27570 -1.21179 0.85425 2.97441 2.96240 -1.25474 0.86542 1.08568 -2.98275 -0.91713 -1.12399 1.09076 -3.12681 3.10072 -0.96771 1.09791 -1.53235 0.70036 2.71255 0.64667 2.87938 -1.39162 2.72047 -1.33000 0.68219 -1.16374 0.93980 3.04055 2.96032 -1.21933 0.88142 0.91760 3.02114 -1.16130 -0.11077 3.07880 -2.31927 0.87029 1.93133 -1.16229 -0.15071 2.96766 2.08797 -1.07685 -2.16475 0.95361 -0.92421 1.24938 -2.98923 1.17345 -2.93614 -0.89156 -3.05575 -0.88216 1.16242 0.05158 -3.13786 -3.11917 -0.02542 3.12460 -0.02823 0.01190 -3.14093 3.11710 -0.02269 0.02172 -3.11807 -0.31924 2.82848 1.81228 -1.32319 -2.44546 0.70226 -0.03668 3.09838 3.12855 -0.01958 0.97087 -1.09723 3.07696 -2.16441 2.05067 -0.05833 3.13949 0.00660 0.00908 -3.12381 -0.00341 3.14140 3.13640 -0.00198 3.13893 -0.00581 -0.01088 3.12757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000019 0.006419 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.933835e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 19 20 18 43 4 9 12 5 7 8 11 5 6 21 13 22 10 14 23 9 24 25 10 16 26 27 17 28 29 30 15 31 32 33 34 35 15 36 19 18 37 20 38 20 39 40 41 42 1.4101 0.9893 1.4924 1.4882 1.4803 1.5635 1.5683 1.5421 1.55 1.5445 1.5638 1.1091 1.5447 1.1095 1.542 1.5296 1.1137 1.5374 1.1081 1.1075 1.4269 1.4186 1.1151 1.1072 1.4197 1.1062 1.106 1.1041 1.5315 1.1117 1.1084 1.1042 1.105 1.1066 1.3605 1.099 1.5141 1.4111 1.0974 1.4062 1.096 1.411 1.1087 1.1085 1.1042 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 18 4 4 9 5 5 5 7 7 8 2 2 2 5 5 6 3 3 3 4 4 13 4 4 4 10 10 14 3 3 3 9 9 24 3 3 10 2 2 2 7 7 26 6 6 8 3 3 3 28 28 29 2 2 2 15 15 31 5 5 5 33 33 34 6 6 15 12 12 14 8 8 18 10 10 20 1 1 16 15 15 15 39 39 40 17 17 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 43 9 12 12 7 8 11 8 11 11 5 6 21 6 21 21 4 13 22 13 22 22 10 14 23 14 23 23 9 24 25 24 25 25 10 16 16 7 26 27 26 27 27 8 17 17 28 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 15 36 36 14 19 19 18 37 37 20 38 38 16 20 20 39 40 41 40 41 41 18 42 42 110.5811 113.3802 110.3598 112.6518 107.005 109.5394 110.1353 109.2997 107.9213 112.7609 110.1066 113.2615 105.8149 111.4933 108.6666 107.2017 108.4707 114.2473 106.9708 111.8522 106.3566 108.5399 113.5641 110.2737 106.681 112.9653 106.3095 106.5141 113.1373 107.9082 109.4422 109.1865 109.1772 107.8502 120.9947 120.1229 118.8612 110.4014 112.4793 107.7572 109.7589 109.2549 107.071 122.3082 118.9544 118.6803 109.6496 111.7417 112.1353 106.9325 108.145 108.0362 113.8983 108.9746 108.4721 109.2951 109.7575 106.1511 111.2298 112.0117 110.3753 107.6484 107.3993 107.992 124.3303 116.8745 118.782 120.3007 116.655 123.0435 121.2813 119.613 119.1025 122.3987 119.2975 118.3037 122.7429 116.993 120.2623 111.1728 111.1347 111.8767 106.5436 107.8696 108.015 118.4994 121.9596 119.5407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 43 43 9 9 9 12 12 12 4 4 4 12 12 12 4 4 4 9 9 9 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 7 7 11 11 5 5 5 7 7 7 8 8 8 2 2 2 6 6 6 21 21 21 2 2 2 5 5 5 21 21 21 3 3 3 4 4 4 22 22 22 4 4 14 14 23 23 4 4 10 10 23 23 3 3 3 24 24 24 25 25 25 3 3 16 16 3 3 10 10 6 6 8 8 2 2 31 31 32 32 6 6 36 36 12 12 12 14 14 14 8 8 37 37 10 10 38 38 1 1 16 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 16 20 5 6 21 5 6 21 7 26 27 7 26 27 15 31 32 15 31 32 4 13 22 4 13 22 4 13 22 9 24 25 9 24 25 9 24 25 10 16 10 16 10 16 28 29 30 28 29 30 28 29 30 3 13 22 3 13 22 3 13 22 10 14 23 10 14 23 10 14 23 33 34 35 33 34 35 33 34 35 8 17 8 17 8 17 15 36 15 36 15 36 2 26 27 2 26 27 2 26 27 6 17 6 17 18 37 18 37 20 38 20 38 14 19 14 19 14 19 12 19 12 19 39 40 41 39 40 41 1 20 1 20 18 42 18 42 17 42 17 -0.0238 179.4805 -59.6977 65.8979 -176.9516 172.859 -61.5454 55.6051 53.8817 -69.0915 173.1269 -179.8806 57.1462 -60.6354 49.0435 -73.2692 171.5806 -78.8009 158.8864 43.7362 -59.4731 175.0166 54.8803 58.9042 -66.6061 173.2576 -176.5287 57.9611 -62.1753 56.2794 -64.6293 178.2618 -62.2538 176.8375 59.7286 174.7845 53.8758 -63.2331 -29.2926 152.4001 87.649 -90.6582 -152.3185 29.3742 47.0512 165.4321 -73.0967 -69.4329 48.948 170.4192 169.7443 -71.8748 49.5964 62.2044 -170.8931 -52.5514 -64.3898 62.5127 -179.1456 177.6722 -55.4253 62.9164 -87.7914 40.1523 155.4313 37.058 165.0018 -79.7193 155.8738 -76.1825 39.0965 -66.5769 53.9448 174.3128 169.7122 -69.7661 50.6019 52.6784 173.2001 -66.4319 -6.3718 176.4145 -132.9121 49.8742 110.6225 -66.5912 -8.6418 170.0157 119.6302 -61.7123 -124.0258 54.6317 -52.9272 71.6183 -171.2601 67.2547 -168.1999 -51.0782 -175.0579 -50.5124 66.6092 2.9887 -179.7902 -178.6831 -1.462 179.0277 -1.6204 0.6845 -179.9636 178.5688 -1.3283 1.253 -178.6442 -18.2721 162.0493 103.8643 -75.8143 -140.1012 40.2202 -2.1181 177.5393 179.2482 -1.0944 55.4284 -63.0682 176.1005 -124.2405 117.2628 -3.5685 179.8645 0.3759 0.5094 -178.9792 -0.2035 179.9796 179.6947 -0.1223 179.8639 -0.3146 -0.6189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:19,13,11,20,17,7,9,14,16,12,15,5,18,10,6,8,4,3,2,1/CRV:4.3,5.3,8.3,9.3,11.3,13.3,14.3,16.3/rA:43ONCCCCCC3CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s3;s3;s2s7;s6s8;s3;s2;s5;s6;s12s14;s8;s10;s1s16;s15;s17s18;s4;s5;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;s14;s16;s17;s19;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.991421 0.000000 4.962585 2.941991 0.000000 6.525638 1.499127 2.513136 0.000000 6.174421 2.475475 1.556175 1.546001 0.000000 5.673462 2.566074 3.019303 1.556800 2.563471 0.000000 5.565778 2.497832 1.552950 2.924875 2.506957 3.641039 0.000000 3.698344 3.518907 1.526606 2.920328 2.535147 2.568175 2.496292 0.000000 6.097432 1.501338 2.563287 2.498096 2.948082 3.105406 1.534381 3.008322 0.000000 4.159763 3.361600 2.559495 2.575909 2.882730 1.516461 3.349365 1.410421 3.222157 0.000000 5.120038 4.335720 1.538577 3.878788 2.528835 4.423549 2.514541 2.538858 3.896529 3.802920 0.000000 7.772993 1.496295 4.322734 2.446413 3.805565 2.980134 3.826656 4.576202 2.463765 4.028034 5.781606 0.000000 6.365340 3.835387 2.580940 2.537563 1.529567 3.052585 3.902546 3.127736 4.411567 3.317385 3.002515 4.973172 0.000000 6.331459 2.869263 4.234923 2.523775 3.875742 1.509493 4.429239 3.688476 3.402555 2.496585 5.730444 2.492254 4.513509 0.000000 7.270911 2.526442 4.731234 2.840981 4.326587 2.516917 4.515695 4.490631 3.175376 3.544785 6.265531 1.511443 5.238700 1.339485 0.000000 2.432577 4.798711 2.530026 4.322027 3.805589 3.842332 3.288153 1.403837 4.003221 2.430305 2.890678 5.817350 4.217799 4.808685 5.640674 0.000000 3.618744 4.591141 3.844829 3.869708 4.263170 2.505445 4.568180 2.434152 4.350635 1.407738 4.917048 4.977280 4.473807 2.941865 4.124237 2.793628 0.000000 1.378125 5.697322 3.814469 5.169709 4.916176 4.298247 4.508154 2.418904 4.930672 2.783114 4.254925 6.475120 5.164150 5.017849 5.983794 1.398135 2.389406 0.000000 8.208082 3.853459 6.158125 4.325995 5.817555 3.904963 5.796298 5.817541 4.346205 4.809282 7.695844 2.540965 6.712000 2.489464 1.494574 6.843957 5.096028 7.008977 0.000000 2.349534 5.644630 4.361819 5.020282 5.132105 3.806016 5.067919 2.835310 5.109721 2.445553 5.127641 6.146614 5.297875 4.266584 5.359202 2.452113 1.391195 1.402000 6.246112 0.000000 7.524029 2.104341 3.489877 1.122460 2.182053 2.177666 3.921068 3.956699 3.429797 3.477512 4.700259 2.632105 2.742956 2.895634 3.076317 5.358646 4.654320 6.157990 4.446730 5.895276 0.000000 7.083352 2.632806 2.179633 2.167031 1.120247 3.515356 2.667018 3.485491 3.199384 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0.000000 8.515611 3.878912 6.257202 4.369580 5.871462 3.962958 5.863202 5.963942 4.405615 4.932721 7.802531 2.592022 6.773753 2.527876 1.514134 7.038941 5.267943 7.258124 0.000000 2.405329 5.702658 4.400696 5.074155 5.156860 3.867465 5.127393 2.858811 5.188181 2.476347 5.192769 6.278023 5.320091 4.391807 5.529974 2.447236 1.406157 1.411008 6.467442 0.000000 7.605710 2.087945 3.486026 1.109102 2.170736 2.168321 3.894029 3.961350 3.406623 3.484976 4.710499 2.593488 2.751846 2.884541 3.061166 5.375539 4.684777 6.212239 4.446812 5.934078 0.000000 7.136798 2.626753 2.165238 2.140478 1.109512 3.500447 2.654828 3.475115 3.193162 3.946377 2.768267 3.972851 2.169570 4.660274 4.859980 4.673445 5.354705 5.911262 6.324895 6.206712 2.472144 0.000000 6.163094 3.434176 3.689130 2.164641 2.942047 1.113656 4.556471 3.217955 4.159969 2.140651 4.942689 3.787114 2.885456 2.132682 3.251907 4.410484 2.844742 4.789108 4.534695 4.157467 2.323149 3.883983 0.000000 6.650788 2.787508 2.180929 3.335568 2.756062 4.401865 1.108125 3.485016 2.170566 4.339506 2.673318 4.151060 4.169732 5.216670 5.161005 4.308735 5.635857 5.613175 6.457952 6.190191 4.124496 2.424253 5.235009 0.000000 5.209452 3.435611 2.200595 3.904457 3.489998 4.371588 1.107514 2.768172 2.169991 3.765534 2.775909 4.630079 4.783741 5.076221 5.217969 3.149329 4.775845 4.314023 6.418178 5.024384 4.938249 3.688274 5.318497 1.790786 0.000000 5.592548 2.174214 2.937849 2.866122 3.501174 2.875272 2.183184 2.817226 1.115126 2.751290 4.333262 2.752129 4.818723 2.940843 2.928381 3.710064 3.634112 4.398261 4.020430 4.380941 3.842880 4.000407 3.986558 3.088507 2.447369 0.000000 7.047625 2.108469 3.535086 3.421058 3.911873 4.114180 2.170768 4.097876 1.107208 4.312309 4.681776 2.702972 5.436534 4.164110 3.642586 5.007688 5.369004 5.932472 4.584024 6.103481 4.186520 3.909141 5.174164 2.439535 2.540663 1.787263 0.000000 6.298046 4.465570 2.186191 4.120268 2.684962 5.019035 2.828782 3.516604 4.215471 4.681888 1.106179 5.943865 3.214317 6.324604 6.711823 4.032463 5.909701 5.423772 8.178700 6.241030 4.764339 2.447157 5.447888 2.527725 3.249150 4.863323 4.843253 0.000000 4.877110 4.928669 2.212689 4.710924 3.516996 5.185364 2.689536 2.950190 4.180823 4.356499 1.106010 6.350617 4.142269 6.389426 6.884903 2.875323 5.327442 4.228025 8.275763 5.303247 5.615322 3.699436 5.762139 2.871783 2.488711 4.503032 4.801912 1.777508 0.000000 4.972956 5.069833 2.216193 4.333060 2.932468 4.699595 3.504099 2.783933 4.781730 3.983702 1.104136 6.473392 2.868029 6.135526 6.859255 2.946711 4.947259 4.184889 8.337948 5.055581 5.053566 3.317719 4.941704 3.740546 3.745648 5.072478 5.643906 1.789825 1.788456 0.000000 8.895211 2.120690 4.984982 2.791100 4.129101 3.543387 4.584081 5.428326 3.393668 4.847247 6.352407 1.111696 5.146209 3.123289 2.169431 6.779190 5.865704 7.524215 2.980390 7.138256 2.481258 4.131282 4.086924 4.725913 5.496991 3.818873 3.574226 6.354459 7.017034 6.981444 0.000000 8.393037 2.111796 4.908758 3.391022 4.597553 3.941466 4.044821 5.251952 2.585979 4.825146 6.302646 1.108433 5.909267 3.327131 2.172949 6.421088 5.747746 7.123182 2.729124 6.839745 3.639112 4.648325 4.820938 4.296001 4.695052 2.871427 2.352629 6.418877 6.709284 7.095040 1.774835 0.000000 6.626651 4.664204 2.935285 3.516466 2.200167 4.128478 4.295857 3.650373 5.101847 4.169973 2.795313 5.899525 1.104224 5.619666 6.319670 4.490507 5.287443 5.555840 7.820356 5.906315 3.721887 2.476058 3.962028 4.360128 5.048017 5.554037 6.031048 2.760657 3.875318 2.395285 6.051737 6.758265 0.000000 5.677161 4.307476 2.850906 2.916943 2.210590 2.842868 4.306759 2.797289 4.752048 2.813494 3.372535 5.316453 1.105025 4.342464 5.312806 3.730138 3.734248 4.478087 6.756307 4.487308 3.233754 3.104841 2.470040 4.774244 5.011011 4.872282 5.821649 3.826870 4.342918 2.963610 5.596772 6.271050 1.783327 0.000000 7.379572 4.089009 3.559111 2.741862 2.191129 3.345227 4.708525 4.078094 4.983902 4.003947 4.096314 4.995947 1.106620 4.659685 5.305261 5.237950 5.110255 6.127796 6.727669 6.080901 2.470810 2.553656 2.914632 4.845208 5.654605 5.402751 5.916951 4.083927 5.188470 3.931440 4.927219 5.996355 1.781775 1.789167 0.000000 6.478451 3.940190 5.084850 3.541408 4.794953 2.251055 5.342629 4.288597 4.349072 2.926447 6.559545 3.508746 5.255348 1.098996 2.120994 5.240189 2.877591 5.201550 2.732552 4.179478 3.835347 5.646229 2.525612 6.196773 5.859846 3.703910 5.091619 7.181245 7.103855 6.781425 4.072531 4.223972 6.320555 4.845575 5.352065 0.000000 2.717056 5.382511 2.761231 4.985940 4.182195 4.776868 3.464350 2.180638 4.510926 3.446237 2.571457 6.579958 4.596555 5.855356 6.632270 1.097357 3.890405 2.168330 7.909325 3.434412 6.002639 4.853704 5.314127 4.219846 3.039847 4.287554 5.297724 3.645122 2.165977 2.602071 7.414746 6.995840 4.628035 4.265171 5.682927 6.272186 0.000000 4.557427 4.987936 4.758043 4.264808 4.912119 2.731181 5.415151 3.441991 4.962408 2.177137 5.954200 5.147846 5.053411 2.788778 4.060290 3.889149 1.096047 3.408444 4.857708 2.154092 4.855113 5.975052 2.816086 6.427753 5.676026 4.165320 5.891065 6.823867 6.369726 5.911057 5.855685 5.852336 5.940864 4.268597 5.467480 2.252697 4.986308 0.000000 9.532644 4.281144 6.907295 4.790148 6.321801 4.608667 6.502931 6.777955 5.044269 5.768003 8.430667 2.846887 7.181160 3.279175 2.175878 7.941199 6.202089 8.240711 1.108694 7.460473 4.627210 6.646016 5.053422 6.958796 7.157314 4.853624 5.136551 8.691853 8.975770 8.976741 2.822116 2.955250 8.224741 7.269705 6.980857 3.545795 8.786612 5.764841 0.000000 8.610618 4.142136 6.510043 4.915327 6.333705 4.601310 5.875135 6.240626 4.360670 5.356694 8.030410 2.902588 7.399042 3.240786 2.175270 7.211055 5.674335 7.429918 1.108523 6.735681 5.147114 6.729029 5.334663 6.460977 6.288633 3.923594 4.310196 8.413355 8.373837 8.664718 3.463685 2.613355 8.397982 7.411823 7.463737 3.471090 8.015337 5.370708 1.777058 0.000000 8.434047 4.692156 6.763921 4.937054 6.418769 4.198462 6.534319 6.238896 5.150349 5.052222 8.311403 3.542273 7.158538 2.670791 2.181246 7.213848 5.098269 7.227070 1.104210 6.262107 5.022550 7.006866 4.617119 7.236766 7.029830 4.593120 5.444618 8.789292 8.782796 8.742736 3.927301 3.786684 8.235322 6.980074 7.112245 2.409133 8.166468 4.488820 1.788799 1.790310 0.000000 2.608170 6.675965 5.494157 6.057157 6.217174 4.743099 6.183572 3.952357 6.166725 3.473012 6.245780 7.121417 6.299988 5.070033 6.218687 3.434070 2.191219 2.169966 6.983671 1.093668 6.863350 7.279545 4.933126 7.258051 6.025274 5.283049 7.036188 7.306648 6.308942 6.050772 7.980006 7.657143 6.885952 5.399892 7.007541 4.645580 4.328920 2.505020 7.997229 7.237700 6.624118 0.000000 0.989319 7.315115 4.989993 6.883226 6.306552 6.243430 5.603975 3.945685 6.373598 4.712654 4.877522 8.297577 6.509930 7.082338 8.007583 2.534574 4.404635 1.986972 9.078409 3.243378 7.889068 7.105107 6.663880 6.459330 5.013693 5.829390 7.108827 5.943856 4.395140 4.662829 9.216583 8.676502 6.584912 5.887200 7.546565 7.165104 2.349901 5.357800 10.076119 9.131852 9.094354 3.578657 0.000000 0.5132067 0.2985009 0.2345756 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= 242 242 242 242 242 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 13861 NPrTT= 69867 LenC2= 12878 LenP2D= 42238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.64D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 242 242 242 242 242 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -828.156369496312 -828.277934022636 -0.121564526323 -828.516785412694 -0.238851390059 -828.521856088487 -0.005070675793 -828.541813899095 -0.019957810608 -828.542816496067 -0.001002596972 -828.542878276266 -0.000061780199 -828.542887450742 -0.000009174476 -828.543634326934 -0.000746876192 -828.543634246792 0.000000080142 -828.543635266583 -0.000001019791 -828.543635666264 -0.000000399681 -828.543635691449 -0.000000025185 -828.543635693056 -0.000000001607 -828.543635693497 -0.000000000440 -828.543635693536 -0.000000000040 -828.543635693516 0.000000000020 -828.543635694 17 8.248713738381e+02 -5.250234296251e+03 1.935139951004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.18421542e-02 3.52017177e-01 -2.17366200e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 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 -0.023232698 -0.006410770 -0.008275179 -0.000208372 -0.009348543 -0.004732472 0.001795947 0.006311306 -0.001079421 0.006465122 0.009326108 0.001369285 0.006362187 0.001470249 -0.000706556 0.003364100 0.008560353 0.011861486 0.003662883 0.002533207 -0.005167996 0.002866565 0.007000685 0.001508600 0.005092363 0.002301515 -0.001689855 0.000769524 -0.000293754 0.002271051 -0.002170417 -0.000472073 0.002107991 0.001655104 0.016143023 0.002314671 -0.004022904 0.000683788 0.002401802 -0.011342850 0.000870374 0.010510579 0.011865062 -0.001490782 -0.007073092 0.002447974 -0.005005416 0.002385616 0.002311890 -0.005096433 0.002658321 -0.000070010 -0.001892149 -0.000258963 0.002280383 -0.008752048 -0.000590062 0.001484319 -0.000728512 0.001340118 -0.005134698 -0.001951868 -0.005581162 -0.001777189 -0.007162502 -0.000496029 0.001391880 0.000269690 -0.006205197 0.001214214 0.000678343 0.001846790 -0.001461530 -0.001815517 -0.000714551 0.000031042 -0.000487431 0.000179354 -0.001303060 -0.000503725 0.002359670 0.004466564 0.005409486 -0.000921762 -0.003467969 0.000642620 -0.006034906 -0.003493813 -0.000438133 0.004090189 -0.000348831 -0.002191007 -0.001500067 -0.002347910 -0.000225370 0.001529325 -0.003086027 0.004840662 0.000737791 -0.003076834 -0.004559362 0.001385341 0.006069968 0.000434810 0.003964373 0.003318719 -0.007562616 -0.000227052 -0.004789086 0.004392328 -0.002698974 0.000853558 -0.001901507 0.001499787 0.006155044 0.002171267 -0.000183693 0.001418011 -0.000205180 -0.006274175 -0.001970425 -0.003248573 0.002783221 -0.003191624 -0.003729701 0.000073414 -0.000846179 0.001433155 -0.000767609 0.023232698 0.004776016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -828.550255398905 -828.550278773851 -0.000023374946 -828.550834409899 -0.000555636048 -828.550834014156 0.000000395743 -828.550835503871 -0.000001489715 -828.550835684756 -0.000000180885 -828.550835796806 -0.000000112050 -828.550835798004 -0.000000001198 -828.550835798475 -0.000000000471 -828.550835798501 -0.000000000026 -828.550835798514 -0.000000000013 -828.550835799 11 8.242277525356e+02 -5.217462724119e+03 1.919126633930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13231 0.85944 0.94843 0.90004 1.04059 1.15683 1.25523 0.29906 0.37254 0.47249 1.15941 0.83079 0.83016 0.76798 0.93681 1.17530 0.89787 0.05665 0.36148 0.03070 1.17435 0.81386 0.71778 0.56090 0.86311 0.85088 0.86257 0.00067 -0.02453 -0.01030 1.17436 0.81395 0.72249 0.63381 0.89406 0.87365 0.82008 0.16139 0.08698 0.07939 1.17432 0.81397 0.71788 0.61432 0.86699 0.89241 0.85906 0.03135 0.12449 0.00121 1.17426 0.81399 0.71518 0.65531 0.85986 0.87718 0.90725 0.04661 0.03893 0.18085 1.17431 0.81406 0.72337 0.65124 0.88430 0.90179 0.86822 0.12240 0.17566 0.14681 1.17439 0.81368 0.74883 0.46607 0.89329 0.89517 0.79016 -0.09196 -0.10954 0.09164 1.17431 0.81415 0.72855 0.64340 0.86326 0.92520 0.84701 0.12337 0.18153 0.12687 1.17435 0.81378 0.74569 0.46039 0.87909 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0.25414 0.51215 0.25844 0.51351 0.27577 0.51298 0.26026 0.51167 0.24856 0.51080 0.27740 0.51749 0.27084 0.51572 0.25717 0.51849 0.25271 0.50760 0.27286 0.50770 0.26873 0.51047 0.25897 0.51201 0.23874 0.48588 0.16405 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N 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 -0.436961 -0.047153 0.190707 -0.260152 -0.095993 -0.269414 -0.462168 0.328266 -0.427644 0.303966 -0.803881 -0.551664 -0.798833 -0.366202 0.385396 -0.597303 -0.374054 0.274278 -0.826239 -0.409089 0.237568 0.214254 0.233390 0.213399 0.194066 0.222212 0.207564 0.223258 0.205402 0.233974 0.229418 0.210724 0.226760 0.239769 0.211804 0.211663 0.227115 0.228807 0.219543 0.223569 0.230561 0.249253 0.350065 0.00000 2.30711352e-01 4.43503869e-01 -1.80529089e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5864 1.1273 -0.4589 1.3510 -115.9714 -120.2050 -118.3274 -11.6755 3.6394 -2.3345 2.1965 -2.0370 -0.1595 -11.6755 3.6394 -2.3345 -13.8775 -25.7994 -9.0401 4.5784 20.9610 -28.9208 -2.3748 -1.4887 12.3305 12.1392 -3661.1087 -2100.3319 -895.5040 -137.9329 123.8832 45.5257 -37.7731 20.1671 -7.4623 -1099.1797 -765.2409 -517.8696 -7.3058 -10.5044 19.2386 0 -828.5508358 5.749E-9 4.685E-5 1.6330436,-1.5144771,-0.1185665,-8.6804447,2.7057713,-1.7356464 C01 [X(C18H23N1O1)] 0.2307114 0.4435039 -0.1805291 @ 0.000041134 -0.000031326 -0.000007705 0.000054149 0.000172842 0.000026268 0.000033549 0.000069428 -0.000091621 -0.000045386 -0.000046738 0.000098345 0.000007582 0.000010478 -0.000004623 0.000010755 0.000118252 0.000058944 0.000008745 0.000004148 0.000039761 0.000011433 -0.000073607 0.000021006 -0.000081207 -0.000083563 -0.000140111 -0.000023340 0.000026228 -0.000008195 -0.000008227 -0.000008456 0.000031351 0.000107026 -0.000171707 0.000013851 -0.000046037 0.000001768 0.000001800 -0.000064558 -0.000067890 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-0.000002558 0.000020559 -0.000025543 -0.000019245 -0.000008204 0.000018945 0.000015270 -0.000026566 246.19869999999986 AuxInfo=1/0/N:19,13,11,20,17,7,9,14,16,12,15,5,18,10,6,8,4,3,2,1/CRV:4.3,5.3,8.3,9.3,11.3,13.3,14.3,16.3/rA:43ONCCCCCC3CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s3;s3;s2s7;s6s8;s3;s2;s5;s6;s12s14;s8;s10;s1s16;s15;s17s18;s4;s5;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;s14;s16;s17;s19;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000182559 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:19,13,11,20,17,7,9,14,16,12,15,5,18,10,6,8,4,3,2,1/CRV:4.3,5.3,8.3,9.3,11.3,13.3,14.3,16.3/rA:43ONCCCCCC3CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s3;s3;s2s7;s6s8;s3;s2;s5;s6;s12s14;s8;s10;s1s16;s15;s17s18;s4;s5;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;s14;s16;s17;s19;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4423.inp" -scrdir="/scratch/" chk=000182559-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 000182559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000573 0.000126 0.042084 0.012772 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.077023e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1645.5575544187 246 572 246 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:19,13,11,20,17,7,9,14,16,12,15,5,18,10,6,8,4,3,2,1/CRV:4.3,5.3,8.3,9.3,11.3,13.3,14.3,16.3/rA:43ONCCCCCC3CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s3;s3;s2s7;s6s8;s3;s2;s5;s6;s12s14;s8;s10;s1s16;s15;s17s18;s4;s5;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;s14;s16;s17;s19;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.117686 0.000000 5.042403 2.956706 0.000000 6.628094 1.492387 2.521934 0.000000 6.238340 2.489465 1.563509 1.544494 0.000000 5.789499 2.552696 3.045965 1.563847 2.569244 0.000000 5.699120 2.484640 1.568347 2.910505 2.517646 3.642354 0.000000 3.771350 3.551236 1.542117 2.942231 2.536829 2.601061 2.537038 0.000000 6.260201 1.488178 2.591956 2.490895 2.966922 3.101642 1.537411 3.065124 0.000000 4.249774 3.376278 2.584630 2.598332 2.891808 1.541971 3.369267 1.426870 3.248646 0.000000 5.197587 4.347444 1.550048 3.899944 2.552594 4.480347 2.521598 2.574950 3.917410 3.861371 0.000000 7.972860 1.480302 4.348215 2.440435 3.803591 2.996808 3.822267 4.647692 2.470387 4.090506 5.797521 0.000000 6.406573 3.862307 2.610437 2.558834 1.544708 3.081605 3.936878 3.135963 4.448370 3.342347 3.063954 4.982828 0.000000 6.519211 2.851513 4.284194 2.538312 3.896381 1.529603 4.442626 3.764157 3.401928 2.560838 5.803410 2.509767 4.554912 0.000000 7.515078 2.524586 4.801607 2.866002 4.360683 2.556945 4.550107 4.602549 3.201448 3.640972 6.343855 1.531475 5.286093 1.360518 0.000000 2.476316 4.862755 2.566405 4.360204 3.820069 3.885655 3.380042 1.418625 4.107973 2.450014 2.938678 5.928808 4.216709 4.907876 5.789746 0.000000 3.690619 4.624383 3.875001 3.911591 4.281986 2.552054 4.599066 2.448685 4.392896 1.419741 4.980749 5.077009 4.502291 3.042775 4.259456 2.793172 0.000000 1.410134 5.789031 3.873920 5.243834 4.959007 4.381096 4.609592 2.466279 5.054730 2.840431 4.325041 6.632107 5.192156 5.163732 6.181034 1.411094 2.421083 0.000000 8.515611 3.878912 6.257201 4.369579 5.871461 3.962958 5.863202 5.963942 4.405614 4.932721 7.802530 2.592021 6.773752 2.527876 1.514134 7.038941 5.267943 7.258123 0.000000 2.405329 5.702659 4.400696 5.074155 5.156861 3.867465 5.127393 2.858811 5.188181 2.476348 5.192769 6.278024 5.320091 4.391807 5.529973 2.447236 1.406157 1.411008 6.467442 0.000000 7.605711 2.087945 3.486026 1.109103 2.170737 2.168321 3.894029 3.961350 3.406623 3.484976 4.710499 2.593488 2.751847 2.884541 3.061166 5.375539 4.684777 6.212239 4.446811 5.934078 0.000000 7.136798 2.626753 2.165238 2.140478 1.109511 3.500447 2.654827 3.475114 3.193162 3.946376 2.768267 3.972850 2.169571 4.660274 4.859979 4.673445 5.354704 5.911262 6.324894 6.206713 2.472144 0.000000 6.163094 3.434177 3.689130 2.164641 2.942047 1.113656 4.556471 3.217955 4.159969 2.140651 4.942688 3.787115 2.885455 2.132682 3.251908 4.410484 2.844742 4.789108 4.534695 4.157467 2.323149 3.883983 0.000000 6.650788 2.787507 2.180929 3.335567 2.756062 4.401865 1.108126 3.485016 2.170566 4.339506 2.673318 4.151060 4.169732 5.216670 5.161005 4.308735 5.635857 5.613175 6.457951 6.190192 4.124496 2.424253 5.235009 0.000000 5.209453 3.435610 2.200595 3.904456 3.489998 4.371587 1.107513 2.768172 2.169991 3.765534 2.775909 4.630079 4.783740 5.076221 5.217969 3.149330 4.775845 4.314023 6.418177 5.024385 4.938249 3.688273 5.318497 1.790786 0.000000 5.592548 2.174215 2.937848 2.866121 3.501174 2.875272 2.183184 2.817225 1.115126 2.751290 4.333261 2.752130 4.818723 2.940843 2.928382 3.710064 3.634112 4.398260 4.020429 4.380942 3.842880 4.000406 3.986558 3.088506 2.447368 0.000000 7.047625 2.108469 3.535086 3.421057 3.911872 4.114180 2.170769 4.097875 1.107208 4.312309 4.681776 2.702972 5.436534 4.164109 3.642585 5.007689 5.369003 5.932471 4.584023 6.103481 4.186519 3.909140 5.174164 2.439535 2.540663 1.787263 0.000000 6.298046 4.465570 2.186191 4.120268 2.684962 5.019035 2.828782 3.516603 4.215472 4.681887 1.106179 5.943865 3.214317 6.324603 6.711823 4.032463 5.909700 5.423772 8.178699 6.241030 4.764339 2.447157 5.447888 2.527725 3.249150 4.863323 4.843253 0.000000 4.877110 4.928669 2.212688 4.710923 3.516996 5.185363 2.689535 2.950189 4.180823 4.356498 1.106010 6.350617 4.142268 6.389425 6.884902 2.875323 5.327441 4.228024 8.275761 5.303247 5.615322 3.699435 5.762138 2.871782 2.488711 4.503031 4.801912 1.777508 0.000000 4.972956 5.069833 2.216192 4.333060 2.932468 4.699594 3.504099 2.783933 4.781730 3.983702 1.104136 6.473392 2.868029 6.135525 6.859254 2.946711 4.947259 4.184888 8.337948 5.055581 5.053566 3.317720 4.941704 3.740546 3.745648 5.072478 5.643906 1.789824 1.788455 0.000000 8.895211 2.120689 4.984982 2.791100 4.129101 3.543387 4.584081 5.428326 3.393667 4.847247 6.352406 1.111696 5.146209 3.123290 2.169432 6.779190 5.865704 7.524215 2.980390 7.138256 2.481257 4.131281 4.086925 4.725912 5.496990 3.818873 3.574226 6.354459 7.017033 6.981443 0.000000 8.393038 2.111795 4.908758 3.391022 4.597553 3.941466 4.044822 5.251952 2.585979 4.825146 6.302646 1.108433 5.909267 3.327131 2.172949 6.421089 5.747746 7.123181 2.729124 6.839746 3.639112 4.648325 4.820939 4.296001 4.695052 2.871428 2.352629 6.418877 6.709284 7.095040 1.774835 0.000000 6.626651 4.664205 2.935286 3.516467 2.200167 4.128479 4.295858 3.650373 5.101848 4.169973 2.795314 5.899526 1.104225 5.619666 6.319671 4.490508 5.287444 5.555840 7.820356 5.906316 3.721888 2.476059 3.962029 4.360129 5.048017 5.554037 6.031048 2.760657 3.875318 2.395286 6.051737 6.758265 0.000000 5.677161 4.307476 2.850906 2.916943 2.210590 2.842868 4.306758 2.797289 4.752047 2.813494 3.372534 5.316453 1.105024 4.342464 5.312806 3.730138 3.734248 4.478087 6.756307 4.487308 3.233755 3.104840 2.470040 4.774244 5.011011 4.872283 5.821648 3.826870 4.342917 2.963610 5.596771 6.271050 1.783327 0.000000 7.379572 4.089010 3.559111 2.741862 2.191129 3.345227 4.708525 4.078094 4.983902 4.003946 4.096313 4.995947 1.106621 4.659685 5.305261 5.237950 5.110255 6.127796 6.727668 6.080901 2.470810 2.553656 2.914632 4.845208 5.654605 5.402751 5.916951 4.083927 5.188469 3.931440 4.927218 5.996355 1.781775 1.789167 0.000000 6.478451 3.940190 5.084850 3.541408 4.794953 2.251055 5.342629 4.288596 4.349071 2.926446 6.559544 3.508747 5.255347 1.098996 2.120994 5.240188 2.877591 5.201549 2.732552 4.179478 3.835347 5.646229 2.525612 6.196773 5.859846 3.703910 5.091618 7.181244 7.103854 6.781424 4.072531 4.223972 6.320556 4.845575 5.352065 0.000000 2.717056 5.382511 2.761230 4.985940 4.182195 4.776867 3.464349 2.180637 4.510925 3.446237 2.571457 6.579958 4.596555 5.855355 6.632270 1.097357 3.890404 2.168330 7.909324 3.434412 6.002638 4.853703 5.314127 4.219846 3.039848 4.287553 5.297724 3.645121 2.165977 2.602071 7.414746 6.995840 4.628036 4.265171 5.682926 6.272185 0.000000 4.557427 4.987937 4.758043 4.264807 4.912119 2.731180 5.415151 3.441991 4.962407 2.177137 5.954199 5.147846 5.053410 2.788778 4.060289 3.889149 1.096047 3.408444 4.857708 2.154093 4.855113 5.975051 2.816086 6.427753 5.676026 4.165320 5.891065 6.823867 6.369725 5.911056 5.855685 5.852336 5.940864 4.268597 5.467479 2.252696 4.986307 0.000000 9.532644 4.281143 6.907295 4.790148 6.321802 4.608667 6.502931 6.777955 5.044268 5.768003 8.430667 2.846886 7.181160 3.279176 2.175879 7.941200 6.202089 8.240711 1.108695 7.460474 4.627210 6.646016 5.053423 6.958795 7.157314 4.853624 5.136550 8.691853 8.975769 8.976741 2.822116 2.955250 8.224742 7.269705 6.980857 3.545795 8.786611 5.764842 0.000000 8.610619 4.142136 6.510043 4.915327 6.333705 4.601310 5.875135 6.240626 4.360670 5.356693 8.030410 2.902588 7.399041 3.240786 2.175270 7.211055 5.674335 7.429918 1.108522 6.735681 5.147113 6.729028 5.334663 6.460976 6.288632 3.923595 4.310196 8.413355 8.373836 8.664718 3.463685 2.613354 8.397983 7.411823 7.463737 3.471090 8.015336 5.370708 1.777058 0.000000 8.434048 4.692156 6.763921 4.937054 6.418769 4.198463 6.534319 6.238896 5.150348 5.052223 8.311403 3.542273 7.158539 2.670791 2.181246 7.213848 5.098269 7.227070 1.104210 6.262107 5.022550 7.006866 4.617120 7.236766 7.029830 4.593121 5.444617 8.789292 8.782796 8.742736 3.927301 3.786684 8.235323 6.980075 7.112245 2.409134 8.166467 4.488821 1.788799 1.790310 0.000000 2.608170 6.675965 5.494156 6.057157 6.217173 4.743099 6.183571 3.952358 6.166724 3.473013 6.245779 7.121417 6.299988 5.070033 6.218687 3.434070 2.191219 2.169965 6.983671 1.093667 6.863350 7.279544 4.933126 7.258051 6.025274 5.283048 7.036187 7.306647 6.308941 6.050772 7.980006 7.657142 6.885952 5.399893 7.007541 4.645580 4.328919 2.505020 7.997229 7.237700 6.624118 0.000000 0.989320 7.315116 4.989993 6.883226 6.306552 6.243430 5.603976 3.945685 6.373598 4.712655 4.877523 8.297578 6.509930 7.082338 8.007583 2.534574 4.404635 1.986973 9.078409 3.243379 7.889068 7.105108 6.663881 6.459331 5.013693 5.829390 7.108827 5.943856 4.395141 4.662829 9.216583 8.676503 6.584913 5.887201 7.546565 7.165104 2.349901 5.357801 10.076119 9.131853 9.094355 3.578657 0.000000 C18H23NO 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 0 246.19869999999986 AuxInfo=1/0/N:19,13,11,20,17,7,9,14,16,12,15,5,18,10,6,8,4,3,2,1/CRV:4.3,5.3,8.3,9.3,11.3,13.3,14.3,16.3/rA:43ONCCCCCC3CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s3;s3;s2s7;s6s8;s3;s2;s5;s6;s12s14;s8;s10;s1s16;s15;s17s18;s4;s5;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;s14;s16;s17;s19;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5132068 0.2985009 0.2345756 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= 13861 NPrTT= 69867 LenC2= 12878 LenP2D= 42238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.64D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 242 242 242 242 242 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -828.183350252150 -828.297953065435 -0.114602813285 -828.524436206918 -0.226483141483 -828.529230020991 -0.004793814073 -828.548924497864 -0.019694476874 -828.550048221802 -0.001123723938 -828.550112906042 -0.000064684240 -828.550123523983 -0.000010617940 -828.550812499800 -0.000688975817 -828.550812459923 0.000000039877 -828.550813429535 -0.000000969612 -828.550813804489 -0.000000374954 -828.550813838044 -0.000000033555 -828.550813839388 -0.000000001344 -828.550813839835 -0.000000000447 -828.550813839916 -0.000000000080 -828.550813839900 0.000000000016 -828.550813840 17 8.242278892694e+02 -5.217463027154e+03 1.919126769626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064776. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.50D+02 1.00D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 7.83D+01 2.48D+00. 129 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 2.11D-01 4.56D-02. 129 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 7.26D-05 6.64D-04. 68 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 7.83D-09 7.09D-06. 4 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.55D-12 1.96D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.16D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 590 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.845 1.721 195.363 4.204 -8.319 151.754 403.395 23.121 349.320 17.918 -31.732 275.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4970.200S 2017-10-17T01:47:10.000+02:00 -18.78637 -13.97796 -9.95951 -9.91727 -9.91530 -9.91292 -9.90791 -9.90657 -9.90313 -9.90189 -9.90154 -9.89843 -9.89770 -9.89559 -9.89441 -9.88905 -9.88831 -9.88793 -9.88260 -9.87713 -0.96277 -0.84330 -0.78045 -0.74548 -0.72653 -0.70554 -0.67999 -0.66867 -0.64715 -0.63874 -0.61364 -0.59279 -0.57456 -0.56279 -0.53783 -0.52481 -0.52175 -0.48770 -0.47160 -0.44327 -0.43088 -0.42271 -0.41917 -0.41039 -0.40439 -0.38757 -0.38227 -0.37942 -0.37183 -0.36779 -0.36021 -0.35725 -0.34800 -0.34706 -0.33690 -0.33317 -0.33013 -0.32344 -0.31997 -0.31573 -0.31085 -0.30723 -0.30269 -0.29965 -0.28391 -0.27058 -0.26265 -0.26053 -0.25046 -0.21533 -0.20131 -0.18563 -0.15286 -0.03366 -0.01910 -0.00519 0.03546 0.07450 0.07896 0.09161 0.09404 0.10064 0.10205 0.11524 0.11629 0.12134 0.12956 0.13133 0.13477 0.13698 0.14142 0.14835 0.15106 0.15517 0.15856 0.16010 0.16534 0.17282 0.17575 0.17776 0.18463 0.18630 0.19164 0.19527 0.19990 0.20276 0.20868 0.21210 0.21286 0.22754 0.23389 0.23833 0.24603 0.24654 0.25474 0.26351 0.26843 0.27137 0.27945 0.28316 0.29253 0.29601 0.30703 0.31362 0.31477 0.32980 0.33445 0.33953 0.34610 0.35437 0.35674 0.36185 0.36581 0.37262 0.37406 0.38135 0.38603 0.39451 0.40594 0.41001 0.41486 0.41792 0.42199 0.43091 0.44178 0.44657 0.45523 0.46615 0.46958 0.47392 0.48778 0.48951 0.50171 0.51089 0.51893 0.52088 0.52835 0.54002 0.55633 0.55949 0.58083 0.58553 0.60285 0.60849 0.62863 0.63488 0.64587 0.65471 0.67198 0.68662 0.70191 0.71836 0.72914 0.73603 0.74221 0.77507 0.79858 0.81265 0.84801 0.86671 0.87124 0.87982 0.90379 0.90806 0.92553 0.93279 0.94542 0.95048 0.97142 0.97871 0.98406 1.00291 1.01648 1.03473 1.05020 1.05363 1.07267 1.08094 1.08822 1.09767 1.10315 1.11285 1.12784 1.13227 1.13764 1.14412 1.15422 1.17319 1.18657 1.20548 1.23308 1.24914 1.26675 1.28440 1.29612 1.30658 1.32603 1.34866 1.37904 1.42079 1.47754 1.48048 1.51392 1.58981 1.67895 1.74208 22.33562 22.44790 22.53647 22.57979 22.60167 22.61290 22.63159 22.63416 22.64835 22.67046 22.68171 22.70894 22.71922 22.73103 22.74814 22.76122 22.77392 22.82086 31.59113 41.52797 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N 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 -0.436962 -0.047295 0.190599 -0.259883 -0.096269 -0.269385 -0.462109 0.328494 -0.427573 0.303895 -0.803790 -0.551578 -0.798717 -0.366167 0.385268 -0.597331 -0.374022 0.274264 -0.826190 -0.409107 0.237482 0.214348 0.233387 0.213352 0.194034 0.222181 0.207565 0.223247 0.205349 0.233945 0.229424 0.210706 0.226757 0.239774 0.211785 0.211653 0.227095 0.228810 0.219533 0.223560 0.230552 0.249258 0.350064 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 O N C C C C C C C C C C C C C C C C C C -0.086898 -0.047295 0.190599 -0.022401 0.118079 -0.035998 -0.054723 0.328494 0.002172 0.303895 -0.141250 -0.111448 -0.120401 -0.154513 0.385268 -0.370237 -0.145212 0.274264 -0.152546 -0.159849 0.00000 2.05784850e-01 4.53257338e-01 -1.85945537e-01 2.35845087e+02 1.72076955e+00 1.95363117e+02 4.20381107e+00 -8.31929371e+00 1.51754255e+02 -12.6938 0.0005 0.0006 0.0006 11.9767 17.5564 57.2341 62.4189 113.7062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.1483 62.3275 113.6833 133.8958 158.8302 173.1094 199.6240 207.5262 235.4937 243.5897 261.3450 273.1333 290.4097 297.8106 302.5331 328.3324 341.6670 344.1026 357.0178 387.4099 415.3545 423.7389 441.9814 463.3943 494.8461 499.1316 503.0256 525.5176 556.6754 597.7118 634.7393 680.2393 686.8001 714.6364 728.2487 740.5662 776.6621 812.8955 823.7413 836.3702 848.8265 853.5443 877.3673 903.4495 921.0949 936.9885 945.0909 952.5207 972.6274 1005.0324 1013.8105 1018.3161 1035.8910 1052.2507 1065.9878 1071.2446 1084.8219 1112.5493 1122.3768 1130.3533 1139.6683 1153.0231 1159.5468 1165.4704 1176.6654 1186.4851 1200.0840 1230.7526 1237.9751 1240.5895 1257.6827 1266.3869 1284.0364 1299.2889 1303.3052 1313.7564 1324.7664 1330.6513 1344.9269 1354.2387 1367.9632 1376.1140 1378.8788 1381.2437 1390.8543 1394.2890 1420.0182 1448.4288 1448.7801 1460.8223 1468.4752 1470.1767 1481.2074 1482.8041 1488.8220 1492.8215 1495.1609 1600.0790 1614.9111 1689.3876 2904.3884 2916.5797 2937.3551 2956.0049 2972.6289 2973.0561 2976.2445 2976.9763 2985.1218 3005.1577 3010.7668 3026.5833 3039.2739 3058.9697 3064.8416 3073.7651 3077.5753 3081.3295 3094.1807 3116.0419 3129.1927 3170.8754 3580.3342 4.4167 3.3188 3.2965 2.9354 1.3190 2.2489 3.2258 1.1335 3.0821 3.2971 1.9382 1.9953 2.7292 1.6125 2.6640 2.8302 2.1778 1.3721 3.8455 3.7519 2.9810 2.5552 3.2427 3.2535 3.5298 3.7125 3.8004 3.5257 4.0898 4.1977 3.4772 3.6345 5.8619 3.9623 3.5257 2.9326 2.0309 2.5323 1.3799 2.1299 1.9299 1.9207 2.5952 2.5458 2.6441 2.0784 1.5412 1.4487 1.6429 1.6853 1.5040 1.5703 2.4226 1.9432 1.9202 2.2378 2.5870 2.2350 2.3349 1.9235 1.8622 1.5692 2.4060 1.8868 1.8975 1.7166 2.4233 1.4361 1.7037 1.4473 1.9399 1.7511 1.5795 1.4899 1.6108 1.5878 1.4667 1.4146 1.5261 1.5651 1.4660 2.8749 1.3511 1.6412 1.2122 1.2343 3.0160 1.1019 1.0945 1.0485 1.0555 1.0644 1.1188 1.0602 1.5808 1.1351 1.3215 6.6587 6.4724 6.8911 1.0688 1.0809 1.0645 1.0377 1.0427 1.0787 1.0570 1.0401 1.0823 1.0953 1.0893 1.0966 1.1028 1.0984 1.0985 1.0983 1.0994 1.0989 1.0905 1.0895 1.0884 1.0955 1.0659 0.0085 0.0076 0.0251 0.0310 0.0196 0.0397 0.0757 0.0288 0.1007 0.1153 0.0780 0.0877 0.1356 0.0843 0.1437 0.1798 0.1498 0.0957 0.2888 0.3318 0.3030 0.2703 0.3732 0.4116 0.5093 0.5449 0.5666 0.5737 0.7467 0.8836 0.8254 0.9909 1.6291 1.1923 1.1017 0.9476 0.7218 0.9859 0.5517 0.8778 0.8193 0.8244 1.1770 1.2243 1.3217 1.0751 0.8111 0.7744 0.9157 1.0030 0.9108 0.9594 1.5317 1.2677 1.2856 1.5130 1.7938 1.6299 1.7330 1.4480 1.4251 1.2291 1.9060 1.5100 1.5479 1.4238 2.0563 1.2817 1.5384 1.3124 1.8079 1.6546 1.5344 1.4819 1.6120 1.6146 1.5166 1.4758 1.6264 1.6912 1.6163 3.2076 1.5135 1.8448 1.3816 1.4138 3.5832 1.3620 1.3535 1.3183 1.3410 1.3554 1.4462 1.3734 2.0645 1.4904 1.7406 10.0444 9.9452 11.5877 5.3118 5.4174 5.4113 5.3424 5.4284 5.6177 5.5165 5.4312 5.6824 5.8280 5.8179 5.9185 6.0020 6.0556 6.0793 6.1136 6.1349 6.1472 6.1511 6.2328 6.2791 6.4894 8.0503 0.1101 0.5054 0.3861 0.8179 0.5162 0.2074 0.8147 0.0043 0.2426 0.0872 1.2958 2.1368 0.2447 0.2520 0.9486 1.6740 24.0568 104.7816 3.9129 5.1014 1.0772 2.7136 12.4540 12.9923 10.1515 1.8393 0.5199 8.0886 5.5265 1.7375 3.4385 6.6063 2.2491 0.9753 4.9021 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