Gaussian 09 GINC-KIMIK2019 CBGUSER 000289513 EM64L-G09RevD.01 13-Apr-2018 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 340.2469999999998 0 1 AuxInfo=1/0/N:26,27,21,22,17,19,20,24,9,10,11,13,16,12,8,15,14,7,23,18,6,25,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,19.3,20.3,22.3,25.1/rA:51OOO1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s6;s8;s4s9;s7;s8;s4;s5s12;s11;s13s15;s12;s15;s14;s16;s17;s19s21;s1s18;s20s23;s2s3s18;s1;s2;s6;s7;s8;s9;s9;s10;s10;s11;s11;s5;s13;s13;s17;s19;s20;s21;s22;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22435.inp" -scrdir="/scratch/" chk=000289513.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 000289513 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 26 26 26 27 27 27 23 26 25 27 25 7 10 13 6 14 37 7 8 28 11 29 9 12 30 10 31 32 33 34 15 35 36 14 17 16 38 39 19 16 18 20 21 40 23 25 22 41 24 42 22 43 44 24 45 46 47 48 49 50 51 1.3875 1.4536 1.3769 1.4535 1.2112 1.4983 1.5011 1.5036 1.5108 1.429 1.0176 1.5599 1.5688 1.1161 1.5444 1.1236 1.5252 1.5108 1.1231 1.5306 1.1113 1.1067 1.1122 1.1115 1.4973 1.1073 1.1184 1.4288 1.3802 1.507 1.1189 1.1161 1.3907 1.4059 1.4101 1.4045 1.4105 1.0871 1.4068 1.4812 1.4066 1.0844 1.3921 1.0914 1.3933 1.087 1.0896 1.402 1.0888 1.0964 1.0924 1.0981 1.0945 1.0945 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 25 7 7 10 6 6 14 5 5 5 7 7 8 4 4 4 6 6 11 6 6 6 9 9 12 8 8 8 10 10 31 4 4 4 9 9 33 7 7 7 15 15 35 8 8 14 4 4 4 16 16 38 5 5 12 11 11 16 13 13 15 12 12 21 15 15 23 14 14 22 16 16 24 17 17 22 19 19 21 1 1 18 20 20 23 2 2 3 1 1 1 46 46 47 2 2 2 49 49 50 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 10 13 13 14 37 37 7 8 28 8 28 28 6 11 29 11 29 29 9 12 30 12 30 30 10 31 32 31 32 32 9 33 34 33 34 34 15 35 36 35 36 36 14 17 17 16 38 39 38 39 39 12 19 19 16 18 18 15 20 20 21 40 40 23 25 25 22 41 41 24 42 42 22 43 43 21 44 44 18 24 24 23 45 45 3 18 18 46 47 48 47 48 48 49 50 51 50 51 51 115.2259 116.6118 110.7137 111.7576 109.1063 107.2702 115.5835 116.284 109.8531 103.5211 107.8217 116.2471 109.8552 109.1054 112.1661 107.5405 110.7507 108.6241 108.7052 108.9837 114.2108 103.2886 107.339 116.4529 107.8964 107.1172 112.2178 109.0961 110.2049 109.0232 109.8733 106.2364 108.0088 113.1936 108.5788 110.2453 109.559 107.2076 111.8969 110.0546 109.7121 111.9742 107.5949 105.3546 108.8298 130.9938 120.1117 115.0974 105.0197 112.3776 108.7615 108.1616 107.0532 110.516 127.9234 121.4693 119.2338 120.8672 119.8889 121.9096 118.1445 119.9457 118.7188 121.2274 120.0538 118.9863 120.6253 120.3834 117.5517 121.6795 120.7643 120.7857 119.8848 119.3296 120.8073 119.2088 119.9835 121.3391 118.8787 119.7821 122.0411 116.391 121.308 119.0802 121.5803 119.3334 121.4004 109.5038 129.0731 101.779 109.4989 110.8684 111.4926 111.0423 111.7379 108.8764 110.3076 102.5377 110.7769 111.8194 112.1926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 26 26 23 23 23 27 27 25 25 25 10 10 10 13 13 13 7 7 7 13 13 13 7 7 7 10 10 10 14 14 14 37 37 37 6 6 37 37 5 5 5 8 8 8 28 28 28 5 5 5 7 7 7 28 28 28 4 4 4 6 6 6 29 29 29 6 6 6 12 12 12 30 30 30 6 6 9 9 30 30 8 8 8 31 31 31 32 32 32 7 7 35 35 36 36 8 8 17 17 8 8 14 14 4 4 38 38 39 39 5 5 12 12 11 11 18 18 11 11 16 16 13 13 15 15 12 12 40 40 15 15 25 25 15 15 23 23 14 14 41 41 16 16 42 42 17 17 43 43 1 1 18 18 1 1 1 1 1 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 26 26 26 25 25 27 27 27 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 6 6 6 6 6 6 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 16 16 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 22 22 22 22 24 24 24 24 22 22 22 22 24 24 24 24 18 24 46 47 48 3 18 49 50 51 6 11 29 6 11 29 9 33 34 9 33 34 16 38 39 16 38 39 7 8 28 7 8 28 12 19 12 19 4 11 29 4 11 29 4 11 29 9 12 30 9 12 30 9 12 30 15 35 36 15 35 36 15 35 36 10 31 32 10 31 32 10 31 32 14 17 14 17 14 17 4 33 34 4 33 34 4 33 34 16 18 16 18 16 18 5 19 5 19 21 40 21 40 15 20 15 20 15 20 22 41 22 41 13 20 13 20 23 25 23 25 24 42 24 42 22 43 22 43 1 24 1 24 2 3 2 3 21 44 21 44 23 45 23 45 19 44 19 44 20 45 20 45 78.0775 -107.7105 -177.4247 64.4844 -59.2587 3.1631 -178.4203 70.5296 -51.2242 -170.8868 -55.7568 -175.1256 65.8893 -177.6074 63.0238 -55.9613 68.5386 -53.8154 -172.7336 -168.0675 69.5784 -49.3398 -37.5905 -157.1546 86.8162 -160.3616 80.0742 -35.955 -99.67 25.1094 140.6349 31.8577 156.637 -87.8375 -16.8791 166.597 -148.0195 35.4566 153.6804 -87.5878 30.8707 36.6032 155.335 -86.2065 -87.8725 30.8594 149.3178 -151.1679 -23.7188 89.2707 -30.6363 96.8129 -150.1977 94.2229 -138.3279 -25.3385 -57.9007 176.9268 61.445 -179.5067 55.3208 -60.161 62.2109 -62.9617 -178.4434 42.8141 -78.1169 165.607 -77.5318 161.5372 45.2611 162.0615 41.1305 -75.1456 14.6861 -168.3085 140.7132 -42.2814 -98.4648 78.5406 -61.4479 62.6977 -179.5494 59.5251 -176.3293 -58.5763 175.5721 -60.2823 57.4706 27.9617 -153.197 152.0668 -29.092 -92.6237 86.2175 0.8116 177.597 -176.5758 0.2096 -177.06 2.9047 -0.3368 179.6279 6.0017 -173.8109 123.4743 -56.3382 -120.5887 59.5987 175.9798 -3.2609 -0.2027 -179.4433 -1.6817 178.1276 179.4655 -0.7252 -178.6344 0.5511 0.1993 179.3848 -179.2952 0.6452 0.8884 -179.1712 0.4782 -179.7712 -179.4869 0.2636 174.1082 0.1776 -5.0792 -179.0099 -64.5219 113.7372 114.6521 -67.0888 0.3427 -179.7501 179.5907 -0.5021 -0.5102 -179.6046 179.5491 0.4547 -0.4891 179.6046 179.7623 -0.144 -174.2825 4.8326 -0.0248 179.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 18618 LenP2D= 57400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.08D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00307 0.00517 0.00597 0.00726 0.00827 0.00981 0.01083 0.01106 0.01290 0.01348 0.01474 0.01570 0.01655 0.01703 0.01772 0.01927 0.02006 0.02035 0.02084 0.02090 0.02092 0.02104 0.02123 0.02131 0.02143 0.02166 0.02187 0.02204 0.02959 0.03043 0.03307 0.03802 0.03863 0.04307 0.04434 0.04494 0.04708 0.04996 0.05488 0.05675 0.05704 0.05817 0.05862 0.05975 0.06522 0.07039 0.07760 0.08172 0.08317 0.09042 0.09553 0.10053 0.10163 0.10254 0.10329 0.10592 0.10625 0.10847 0.11403 0.11918 0.14249 0.15684 0.15745 0.15922 0.15982 0.15985 0.16000 0.16000 0.16000 0.16002 0.16012 0.16048 0.16071 0.16373 0.17288 0.17990 0.19509 0.21801 0.21992 0.22562 0.22606 0.22946 0.23783 0.24199 0.24300 0.24485 0.24852 0.25057 0.25139 0.25326 0.25749 0.26349 0.27366 0.28103 0.28551 0.28632 0.29702 0.30448 0.30656 0.30922 0.31176 0.31258 0.31545 0.31644 0.31771 0.31939 0.32042 0.32233 0.32346 0.32445 0.32479 0.32901 0.32948 0.33200 0.34076 0.34189 0.34228 0.34297 0.34356 0.34494 0.34662 0.34857 0.34942 0.35078 0.35144 0.35176 0.35458 0.36453 0.37768 0.38873 0.39647 0.41313 0.41457 0.43204 0.43551 0.44254 0.44600 0.45408 0.45491 0.46170 0.46494 0.46836 0.48467 0.50524 0.51067 0.93258 RFO step: Lambda=-3.03933863D-08. 1 2 0.00059486 0.00000070 0.00000069 0.00000010 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 2.66887 2.79408 2.64365 2.80449 2.37109 2.81291 2.80796 2.80414 2.82020 2.66669 1.92978 2.96183 2.95491 2.08787 2.91985 2.12186 2.90887 2.89242 2.10022 2.89673 2.09062 2.09155 2.11853 2.09066 2.87203 2.09278 2.09228 2.69445 2.64711 2.87225 2.09252 2.12509 2.66702 2.67743 2.69669 2.67571 2.68863 2.07286 2.68484 2.83183 2.68074 2.07090 2.65774 2.07300 2.67343 2.06960 2.07188 2.66758 2.06844 2.07985 2.09379 2.08758 2.08381 2.08485 2.07655 2.01373 2.01306 1.96061 1.93825 1.90171 1.90157 2.09067 2.10833 1.92647 1.77618 1.93196 2.00331 1.89297 1.93111 1.96526 1.90511 1.91821 1.89097 1.87074 1.91279 1.97833 1.78292 1.86597 2.06234 1.89433 1.86753 1.94838 1.90884 1.91958 1.89519 1.91720 1.87292 1.93646 1.93589 1.88302 1.91624 1.91783 1.87304 1.98916 1.90862 1.89225 1.92428 1.89027 1.85404 1.88275 2.29610 2.10061 2.00255 1.88570 1.92457 1.91013 1.87975 1.85572 1.91106 2.25749 2.11426 2.07385 2.12889 2.08041 2.11708 2.07355 2.09197 2.08107 2.10703 2.09509 2.09666 2.13535 2.05079 2.05854 2.12001 2.10463 2.11439 2.08227 2.08645 2.09384 2.09605 2.09329 2.11798 2.07877 2.08643 2.09164 2.08747 2.09929 2.08360 2.12033 2.07871 2.13278 1.95411 2.19628 1.84040 1.93606 1.91429 1.91764 1.92442 1.92924 1.91890 1.92905 1.82756 1.90332 1.94014 1.94414 1.77440 -1.47183 3.02889 0.95372 -1.18238 0.02098 -3.11630 1.07618 -1.02593 -3.12144 -0.93755 -3.03829 1.14662 -3.07230 1.11014 -0.98813 1.09308 -1.04165 -3.08845 -3.03479 1.11366 -0.93314 -0.81730 -2.95324 1.30863 -2.98586 1.16139 -0.85994 -1.62130 0.51297 2.56589 0.91150 3.04577 -1.18449 -0.29700 2.87399 -2.82255 0.34844 2.72354 -1.45079 0.61200 0.72906 2.83791 -1.38248 -1.44036 0.66850 2.73129 -2.75388 -0.51580 1.44275 -0.67335 1.56474 -2.75990 1.47577 -2.56933 -0.61078 -0.87301 -3.03545 1.23335 -3.01876 1.10199 -0.91240 1.22859 -0.93385 -2.94823 0.80635 -1.29138 2.93914 -1.27797 2.90750 0.85483 2.87661 0.77888 -1.27379 0.36872 -2.86791 2.55235 -0.68428 -1.58866 1.45789 -1.01539 1.13073 -3.09626 1.09033 -3.04674 -0.99054 3.13364 -1.00343 1.05277 0.35380 -2.79715 2.50777 -0.64318 -1.75366 1.37857 -0.06201 3.05302 -3.12122 -0.00619 -3.04237 0.09809 -0.00563 3.13483 0.28153 -2.89715 2.40420 -0.77448 -1.86860 1.23590 3.11947 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0.00000 -0.00009 0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00012 0.00008 0.00005 -0.00003 -0.00005 0.00008 0.00010 -0.00001 -0.00010 -0.00001 0.00000 -0.00004 0.00003 -0.00009 0.00009 0.00002 -0.00009 -0.00006 0.00006 0.00010 -0.00004 0.00009 0.00020 0.00072 0.00068 0.00059 0.00025 0.00015 -0.00274 -0.00276 -0.00263 0.00022 0.00021 0.00024 0.00000 -0.00001 0.00002 -0.00023 -0.00023 -0.00023 0.00000 0.00001 0.00000 0.00017 0.00014 0.00021 -0.00008 -0.00012 -0.00004 0.00008 0.00003 0.00010 -0.00044 -0.00050 -0.00042 -0.00004 0.00004 0.00047 0.00055 -0.00008 -0.00009 -0.00014 -0.00008 -0.00009 -0.00014 -0.00012 -0.00014 -0.00019 -0.00014 -0.00001 -0.00015 -0.00016 -0.00003 -0.00017 -0.00014 -0.00001 -0.00016 -0.00017 -0.00021 -0.00023 -0.00022 -0.00027 -0.00028 -0.00016 -0.00021 -0.00023 0.00022 0.00024 0.00027 0.00014 0.00015 0.00019 0.00020 0.00021 0.00025 -0.00004 0.00000 0.00001 0.00005 0.00003 0.00007 0.00000 0.00004 0.00000 -0.00003 0.00001 -0.00003 -0.00011 -0.00007 -0.00011 0.00024 0.00018 0.00030 0.00024 0.00034 0.00028 0.00006 -0.00001 0.00002 -0.00005 -0.00005 0.00002 -0.00001 0.00006 -0.00016 -0.00017 -0.00011 -0.00012 -0.00021 -0.00022 -0.00004 -0.00007 0.00005 0.00002 -0.00007 -0.00007 -0.00002 -0.00001 0.00026 0.00036 0.00020 0.00030 -0.00012 -0.00006 -0.00013 -0.00007 0.00006 0.00005 -0.00001 -0.00002 -0.00015 -0.00026 -0.00025 -0.00036 -0.00009 -0.00019 0.00001 -0.00009 0.00001 -0.00003 0.00004 0.00000 0.00007 0.00009 0.00001 0.00003 -0.00007 -0.00003 -0.00005 -0.00002 0.00003 0.00000 0.00012 0.00010 2.66904 2.79416 2.64350 2.80459 2.37108 2.81286 2.80781 2.80405 2.82024 2.66679 1.92982 2.96186 2.95487 2.08786 2.91988 2.12185 2.90879 2.89246 2.10024 2.89676 2.09064 2.09156 2.11855 2.09066 2.87201 2.09278 2.09229 2.69447 2.64713 2.87227 2.09254 2.12511 2.66700 2.67746 2.69665 2.67570 2.68864 2.07286 2.68485 2.83189 2.68076 2.07091 2.65779 2.07300 2.67344 2.06961 2.07188 2.66755 2.06844 2.07986 2.09377 2.08758 2.08380 2.08486 2.07654 2.01350 2.01303 1.96074 1.93833 1.90176 1.90150 2.09057 2.10818 1.92646 1.77622 1.93192 2.00325 1.89298 1.93118 1.96532 1.90506 1.91825 1.89097 1.87071 1.91276 1.97831 1.78293 1.86595 2.06245 1.89436 1.86740 1.94838 1.90882 1.91966 1.89518 1.91719 1.87286 1.93645 1.93594 1.88302 1.91621 1.91783 1.87302 1.98910 1.90868 1.89219 1.92431 1.89028 1.85405 1.88275 2.29611 2.10060 2.00259 1.88572 1.92459 1.91013 1.87975 1.85564 1.91108 2.25747 2.11427 2.07388 2.12885 2.08042 2.11704 2.07359 2.09197 2.08106 2.10701 2.09511 2.09663 2.13536 2.05080 2.05854 2.11999 2.10465 2.11439 2.08228 2.08644 2.09384 2.09607 2.09327 2.11797 2.07880 2.08641 2.09152 2.08755 2.09934 2.08357 2.12028 2.07880 2.13288 1.95411 2.19619 1.84040 1.93606 1.91425 1.91767 1.92433 1.92933 1.91892 1.92896 1.82750 1.90338 1.94025 1.94410 1.77449 -1.47163 3.02961 0.95440 -1.18179 0.02123 -3.11615 1.07345 -1.02869 -3.12407 -0.93733 -3.03809 1.14686 -3.07230 1.11013 -0.98811 1.09285 -1.04187 -3.08868 -3.03480 1.11367 -0.93314 -0.81713 -2.95310 1.30884 -2.98595 1.16127 -0.85998 -1.62122 0.51300 2.56600 0.91106 3.04527 -1.18491 -0.29704 2.87403 -2.82208 0.34899 2.72346 -1.45088 0.61186 0.72898 2.83782 -1.38262 -1.44048 0.66836 2.73110 -2.75402 -0.51581 1.44260 -0.67350 1.56471 -2.76007 1.47563 -2.56934 -0.61094 -0.87318 -3.03566 1.23312 -3.01898 1.10172 -0.91268 1.22843 -0.93406 -2.94846 0.80657 -1.29114 2.93941 -1.27783 2.90765 0.85501 2.87681 0.77910 -1.27354 0.36868 -2.86790 2.55236 -0.68422 -1.58863 1.45797 -1.01539 1.13076 -3.09627 1.09031 -3.04673 -0.99057 3.13354 -1.00350 1.05266 0.35404 -2.79697 2.50807 -0.64294 -1.75332 1.37885 -0.06195 3.05301 -3.12120 -0.00624 -3.04242 0.09811 -0.00563 3.13489 0.28137 -2.89732 2.40409 -0.77460 -1.86881 1.23568 3.11943 -0.02656 0.01030 -3.13568 -0.05371 3.12537 3.09704 -0.00707 -3.12259 0.04992 0.00955 -3.10112 -3.10653 0.04829 -0.00149 -3.12985 0.01311 -3.13202 -3.12743 0.01063 3.03283 -0.00352 -0.13820 3.10863 -0.94485 2.20114 2.22689 -0.91031 -0.00268 3.13410 -3.13993 -0.00314 0.00759 -3.09821 3.13592 0.03013 -0.00902 3.13740 3.13611 -0.00066 -3.04163 0.06503 -0.00504 3.10162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000006 0.005718 0.000595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.747434e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 26 26 26 27 27 27 23 26 25 27 25 7 10 13 6 14 37 7 8 28 11 29 9 12 30 10 31 32 33 34 15 35 36 14 17 16 38 39 19 16 18 20 21 40 23 25 22 41 24 42 22 43 44 24 45 46 47 48 49 50 51 1.4123 1.4786 1.399 1.4841 1.2547 1.4885 1.4859 1.4839 1.4924 1.4112 1.0212 1.5673 1.5637 1.1049 1.5451 1.1228 1.5393 1.5306 1.1114 1.5329 1.1063 1.1068 1.1211 1.1063 1.5198 1.1075 1.1072 1.4258 1.4008 1.5199 1.1073 1.1245 1.4113 1.4168 1.427 1.4159 1.4228 1.0969 1.4208 1.4985 1.4186 1.0959 1.4064 1.097 1.4147 1.0952 1.0964 1.4116 1.0946 1.1006 1.108 1.1047 1.1027 1.1033 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 25 7 7 10 6 6 14 5 5 5 7 7 8 4 4 4 6 6 11 6 6 6 9 9 12 8 8 8 10 10 31 4 4 4 9 9 33 7 7 7 15 15 35 8 8 14 4 4 4 16 16 38 5 5 12 11 11 16 13 13 15 12 12 21 15 15 23 14 14 22 16 16 24 17 17 22 19 19 21 1 1 18 20 20 23 2 2 3 1 1 1 46 46 47 2 2 2 49 49 50 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 10 13 13 14 37 37 7 8 28 8 28 28 6 11 29 11 29 29 9 12 30 12 30 30 10 31 32 31 32 32 9 33 34 33 34 34 15 35 36 35 36 36 14 17 17 16 38 39 38 39 39 12 19 19 16 18 18 15 20 20 21 40 40 23 25 25 22 41 41 24 42 42 22 43 43 21 44 44 18 24 24 23 45 45 3 18 18 46 47 48 47 48 48 49 50 51 50 51 51 115.378 115.3396 112.3345 111.0533 108.9602 108.9517 119.7868 120.7987 110.3788 101.7674 110.6929 114.7813 108.4594 110.6446 112.601 109.1546 109.9055 108.3447 107.1857 109.5947 113.3501 102.1539 106.9124 118.1636 108.537 107.0016 111.6339 109.3685 109.9836 108.5863 109.8477 107.3105 110.9508 110.9182 107.889 109.7923 109.8836 107.3174 113.9706 109.356 108.4178 110.2529 108.3047 106.2287 107.8737 131.5568 120.3558 114.7379 108.0425 110.2699 109.4426 107.702 106.3251 109.4959 129.3449 121.1382 118.8231 121.9762 119.1986 121.2996 118.8054 119.861 119.2363 120.724 120.0397 120.1296 122.3463 117.5018 117.9454 121.4675 120.5866 121.1458 119.3053 119.5446 119.9679 120.0948 119.9369 121.3511 119.1045 119.5439 119.8424 119.603 120.2806 119.3815 121.4858 119.1015 122.1993 111.9623 125.8378 105.4474 110.9278 109.6808 109.8727 110.2611 110.5373 109.9449 110.5264 104.7115 109.0524 111.1619 111.3909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 26 26 23 23 23 27 27 25 25 25 10 10 10 13 13 13 7 7 7 13 13 13 7 7 7 10 10 10 14 14 14 37 37 37 6 6 37 37 5 5 5 8 8 8 28 28 28 5 5 5 7 7 7 28 28 28 4 4 4 6 6 6 29 29 29 6 6 6 12 12 12 30 30 30 6 6 9 9 30 30 8 8 8 31 31 31 32 32 32 7 7 35 35 36 36 8 8 17 17 8 8 14 14 4 4 38 38 39 39 5 5 12 12 11 11 18 18 11 11 16 16 13 13 15 15 12 12 40 40 15 15 25 25 15 15 23 23 14 14 41 41 16 16 42 42 17 17 43 43 1 1 18 1 1 1 1 1 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 26 26 26 25 25 27 27 27 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 6 6 6 6 6 6 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 16 16 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 22 22 22 22 24 24 24 24 22 22 22 22 24 24 24 18 24 46 47 48 3 18 49 50 51 6 11 29 6 11 29 9 33 34 9 33 34 16 38 39 16 38 39 7 8 28 7 8 28 12 19 12 19 4 11 29 4 11 29 4 11 29 9 12 30 9 12 30 9 12 30 15 35 36 15 35 36 15 35 36 10 31 32 10 31 32 10 31 32 14 17 14 17 14 17 4 33 34 4 33 34 4 33 34 16 18 16 18 16 18 5 19 5 19 21 40 21 40 15 20 15 20 15 20 22 41 22 41 13 20 13 20 23 25 23 25 24 42 24 42 22 43 22 43 1 24 1 24 2 3 2 3 21 44 21 44 23 45 23 45 19 44 19 44 20 45 20 101.6654 -84.3294 173.5426 54.6444 -67.7455 1.2023 -178.5506 61.6608 -58.7815 -178.8451 -53.7177 -174.0815 65.6965 -176.0298 63.6065 -56.6156 62.629 -59.682 -176.9551 -173.8809 63.8082 -53.4649 -46.8278 -169.2079 74.9787 -171.0773 66.5426 -49.2708 -92.8936 29.3911 147.0148 52.2251 174.5098 -67.8665 -17.0166 164.6676 -161.72 19.9642 156.0471 -83.1242 35.0649 41.7719 162.6006 -79.2104 -82.5265 38.3021 156.4912 -157.7859 -29.5531 82.6634 -38.5798 89.6529 -158.1306 84.5556 -147.2116 -34.9951 -50.0199 -173.9184 70.6657 -172.962 63.1395 -52.2764 70.393 -53.5055 -168.9214 46.2002 -73.9905 168.4002 -73.2221 166.5872 48.9779 164.8174 44.6267 -72.9826 21.1261 -164.319 146.2389 -39.2062 -91.0237 83.5312 -58.1774 64.7858 -177.4028 62.4714 -174.5654 -56.754 179.5446 -57.4922 60.3192 20.2713 -160.2649 143.6846 -36.8516 -100.4775 78.9863 -3.5531 174.9252 -178.833 -0.3547 -174.3147 5.6201 -0.3223 179.6126 16.1306 -165.9945 137.7504 -44.3747 -107.063 70.812 178.7324 -1.5174 0.5874 -179.6625 -3.0729 179.0744 177.4482 -0.4046 -178.926 2.8394 0.5359 -177.6987 -177.9844 2.7701 -0.0782 -179.3236 0.7473 -179.4546 -179.188 0.61 173.7773 -0.1867 -7.9041 178.1318 -54.1309 126.127 127.5905 -52.1516 -0.1543 179.5725 -179.9068 -0.18 0.431 -177.5195 179.6747 1.7242 -0.5128 179.7615 179.6888 -0.0368 -174.2743 3.7255 -0.2958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2469999999998 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AuxInfo=1/0/N:26,27,21,22,17,19,20,24,9,10,11,13,16,12,8,15,14,7,23,18,6,25,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,19.3,20.3,22.3,25.1/rA:51OOO1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s6;s8;s4s9;s7;s8;s4;s5s12;s11;s13s15;s12;s15;s14;s16;s17;s19s21;s1s18;s20s23;s2s3s18;s1;s2;s6;s7;s8;s9;s9;s10;s10;s11;s11;s5;s13;s13;s17;s19;s20;s21;s22;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483352 0.1030210 0.0923082 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= 303 303 303 304 304 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 18567 LenP2D= 57111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.09D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 307 307 307 307 307 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1185.92462726916 -1186.06483811813 -0.140210848961 -1186.18439334825 -0.119555230121 -1185.23720768133 0.947185666918 -1186.23521469954 -0.998007018208 -1186.32681327066 -0.091598571122 -1186.33099027755 -0.004177006893 -1186.33152695749 -0.000536679934 -1186.33161624979 -0.000089292307 -1186.33162404081 -0.000007791017 -1186.33169642552 -0.000072384712 -1186.33171032623 -0.000013900708 -1186.33170765379 0.000002672445 -1186.33171067359 -0.000003019800 -1186.33171078324 -0.000000109651 -1186.33171078478 -0.000000001543 -1186.33171078492 -0.000000000135 -1186.33171078499 -0.000000000075 -1186.33171078 18 1.181438712162e+03 -7.703723283877e+03 2.866447657285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 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. -3.39917733e-02 3.51494559e-01 -2.85175799e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008160007 -0.000963430 0.010520576 -0.002430156 0.015752421 0.010876762 0.010670836 -0.048758900 -0.045860838 -0.004277267 0.002259499 -0.016466469 -0.011846355 0.014176980 0.000170349 0.000056556 -0.009434583 0.006574606 0.003180252 0.003724181 0.007996969 -0.002347742 -0.009724357 0.009905382 -0.002344082 0.009433171 0.007600074 0.005667422 0.001844329 0.012190850 -0.006488759 -0.003194984 0.009304995 0.016804039 -0.010798718 -0.002912542 -0.005907783 0.005396693 0.015296967 0.009869509 0.003954656 0.016024787 -0.000261444 -0.002452871 -0.001151292 -0.003274010 0.001765339 0.002109795 -0.007185470 0.004283610 -0.001789625 0.001113948 0.008725097 -0.006634285 -0.001356690 -0.004493340 -0.004045280 -0.001737792 0.006298302 -0.002415233 -0.011606701 0.008252791 0.000221493 -0.000294695 -0.008043991 -0.009527552 0.000848750 0.005205240 0.000232243 0.001034731 0.002635347 -0.001138182 -0.008839431 0.037575970 0.035229787 0.011013154 -0.006811232 0.001879718 -0.001646281 -0.001344977 0.007602122 0.001223744 0.005843683 -0.006083558 -0.001626020 0.000109248 0.001382862 0.003681647 0.002014564 -0.005348294 0.001117350 0.000944895 -0.003915790 -0.001094261 -0.000796137 -0.000642342 0.001811127 -0.001842191 -0.003941549 0.001519764 -0.003391775 -0.000324379 0.000132163 0.000310131 -0.001932721 -0.005303699 0.000138578 -0.005607726 0.005737567 -0.005649439 -0.001997920 -0.000847440 -0.002195891 -0.006421860 -0.002948672 -0.000880051 -0.000699909 -0.002719786 0.005196917 0.002678683 0.003209688 -0.006045095 -0.003313947 -0.001604497 0.003607875 -0.000567938 -0.005343616 0.001242000 -0.002449942 -0.002369390 -0.001603495 -0.003628665 0.003495010 0.000504015 -0.000590146 0.002618226 -0.005115411 -0.007466120 -0.000595772 0.001987622 -0.010079455 -0.000578226 -0.002763768 -0.003689655 0.004466020 -0.005043515 0.000411260 -0.001581288 -0.006057291 -0.001167276 0.001025816 -0.005777716 0.003600210 0.048758900 0.008973864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1186.34904927459 -1186.34905951594 -0.000010241351 -1186.34905946174 0.000000054205 -1186.34905954753 -0.000000085794 -1186.34905955436 -0.000000006827 -1186.34905955631 -0.000000001951 -1186.34905955654 -0.000000000231 -1186.34905955658 -0.000000000044 -1186.34905956 8 1.180498881796e+03 -7.667464029862e+03 2.849019250147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 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 V V V V V V V V V V V V V -18.809843 -18.772584 -18.762923 -14.006951 -13.994596 -10.032931 -9.965497 -9.952378 -9.939505 -9.934675 -9.933359 -9.930744 -9.928968 -9.927495 -9.926078 -9.918938 -9.918798 -9.914159 -9.911774 -9.910393 -9.904016 -9.897808 -9.897486 -9.897195 -9.897183 -9.894651 -9.889479 -1.009955 -0.949728 -0.930224 -0.871465 -0.849273 -0.790317 -0.756644 -0.731131 -0.724397 -0.707509 -0.690040 -0.668674 -0.659894 -0.652601 -0.641266 -0.626222 -0.592227 -0.580608 -0.570943 -0.561033 -0.544715 -0.523980 -0.515823 -0.497930 -0.490094 -0.474081 -0.466943 -0.458096 -0.447254 -0.435503 -0.424452 -0.424048 -0.418398 -0.416315 -0.411439 -0.407605 -0.400321 -0.395606 -0.388441 -0.386628 -0.380021 -0.376783 -0.375362 -0.369707 -0.362061 -0.359331 -0.354669 -0.349068 -0.339926 -0.332249 -0.329445 -0.319919 -0.315800 -0.314856 -0.310106 -0.307887 -0.300034 -0.286882 -0.284476 -0.279606 -0.274698 -0.258829 -0.251610 -0.239278 -0.224758 -0.218793 -0.213044 -0.207590 -0.171826 -0.162089 -0.073819 -0.038233 -0.028446 -0.023255 -0.013458 0.041971 0.049966 0.056380 0.072107 0.082625 0.084164 0.088041 0.096478 0.097210 0.102724 0.108357 0.112053 0.116115 0.122580 0.126656 0.131796 0.134656 0.138422 0.139498 0.146741 0.148152 0.153769 0.160321 0.161196 0.165757 0.167972 0.169535 0.170795 0.175597 0.178632 0.180405 0.186888 0.191338 0.195079 0.197887 0.207185 0.209821 0.213538 0.216348 0.220847 0.223295 0.229356 0.230617 0.238622 0.240775 0.242690 0.256997 0.258361 0.263663 0.267047 0.273289 0.274773 0.279011 0.282025 0.288591 0.297029 0.298809 0.304645 0.308272 0.313198 0.319846 0.322616 0.328474 0.335995 0.337333 0.339771 0.340558 0.347516 0.357885 0.360526 0.361984 0.370633 0.372591 0.378370 0.386119 0.390165 0.391283 0.395824 0.399839 0.404318 0.410486 0.413022 0.418720 0.424394 0.430577 0.434799 0.440212 0.442379 0.448757 0.455907 0.457878 0.462881 0.474884 0.477091 0.483727 0.486330 0.492682 0.504908 0.515219 0.521263 0.525251 0.532000 0.537465 0.553329 0.565718 0.578316 0.580433 0.595101 0.601055 0.616953 0.627361 0.628386 0.632537 0.635451 0.640367 0.672339 0.676159 0.687322 0.694460 0.704754 0.729411 0.734913 0.740348 0.755164 0.773838 0.796717 0.805936 0.818255 0.824761 0.830924 0.846381 0.856426 0.866098 0.870495 0.887770 0.898967 0.903906 0.905228 0.916909 0.921276 0.932578 0.940515 0.958594 0.962774 0.966170 0.978340 0.985801 0.993980 0.999899 1.002703 1.023051 1.031596 1.032730 1.042062 1.059552 1.075777 1.077992 1.089233 1.091707 1.101041 1.122812 1.141479 1.149001 1.161056 1.166461 1.168705 1.178656 1.190646 1.199723 1.205776 1.217670 1.240635 1.258799 1.262341 1.274670 1.291090 1.313270 1.335298 1.430930 1.433516 1.446990 1.474777 1.488285 1.535835 1.591904 1.660249 1.665497 1.707526 1.787985 22.310516 22.361357 22.499407 22.524294 22.528282 22.537063 22.553886 22.583450 22.592974 22.598573 22.610706 22.630353 22.645834 22.679453 22.681502 22.697236 22.705165 22.708532 22.724136 22.739344 22.797874 22.819786 31.547308 31.579297 41.497280 41.542624 41.582224 29.115884 29.117369 29.116810 22.046513 22.048420 15.955519 15.955465 15.958535 15.958216 15.958529 15.954349 15.957767 15.956425 15.953694 15.951905 15.957570 15.953175 15.954230 15.956827 15.953842 15.954662 15.952879 15.956677 15.956404 15.955466 15.955203 15.956336 2.484581 2.508782 2.830199 1.659915 1.723533 1.562879 1.532612 1.481661 1.511949 1.668700 1.598915 1.589069 1.667793 1.676212 1.598549 1.595844 1.603246 1.523683 1.422843 1.580982 1.522088 1.521005 1.606357 1.671532 1.240913 1.378447 1.351339 1.316180 1.488815 1.282350 1.276636 1.240799 1.285425 1.512965 1.520259 1.427917 1.304566 1.258317 1.357316 1.322635 1.251043 1.313264 1.423802 1.351773 1.304353 1.188916 1.357466 1.463227 1.385672 1.411769 1.314346 1.410384 1.357985 1.345868 1.330645 1.529857 1.724505 1.467815 1.664146 1.428275 1.609299 2.284158 1.306290 1.879013 1.741425 2.105404 1.179745 1.751186 1.644244 1.547086 1.915340 1.544735 1.371566 1.935686 1.523337 1.951136 1.749376 1.541692 1.462262 1.512957 1.173931 1.468460 1.310973 1.392274 1.300008 1.325712 1.334460 1.436185 1.314532 1.437511 1.470528 1.161939 1.289222 1.420601 1.311031 1.700261 1.560666 1.326490 1.405275 1.344389 1.119387 1.454372 1.404069 1.181501 1.437346 1.372220 1.365120 1.539453 1.585507 1.473705 1.602508 1.395882 1.477178 1.623848 1.561430 1.542016 1.545491 1.457372 1.456926 1.721913 1.416430 1.670692 1.419561 1.760910 1.499087 1.569844 1.478749 1.885881 1.879407 1.691700 1.532517 1.483805 1.775010 1.552692 1.594753 1.909389 1.496372 1.740879 1.834094 1.629684 2.006028 1.761946 1.561428 1.726621 2.021905 1.731630 1.695460 2.138294 1.984822 1.759260 2.163538 2.049953 1.609426 2.140760 1.734081 1.871875 1.806076 1.950161 2.039246 2.058722 2.142260 2.121196 2.294760 1.991313 2.096327 2.034650 1.753919 2.414147 2.509206 2.204996 1.989937 2.010057 2.358485 2.042583 1.869186 2.085505 1.872782 1.901335 2.152824 2.142548 2.128472 2.147955 2.396526 1.817635 2.849791 1.987613 2.447787 2.568303 2.290446 2.805826 2.200764 2.267453 2.439345 2.277636 2.399500 2.704721 2.300031 2.504247 2.205507 2.438137 2.510200 2.331894 2.447551 2.604971 2.772664 2.583248 2.840388 2.671330 2.634561 2.634541 2.827899 2.824827 2.607885 2.649829 2.848547 2.827111 2.698344 2.899533 2.923343 2.820700 2.923776 2.773037 2.921755 2.844893 2.845832 3.025237 2.918952 2.646787 2.841045 2.644079 2.741523 2.691611 2.792457 2.790283 2.712753 2.790813 2.755089 2.759760 2.750208 2.896793 2.679874 2.757066 2.753394 2.726420 2.900281 2.766732 2.987344 2.932456 2.928135 3.074148 3.108255 2.743616 3.047878 2.980129 3.123897 3.100709 2.945859 3.254753 3.158864 3.627513 4.097656 4.857167 5.278672 5.476327 57.409134 57.408213 57.392049 57.404733 57.406472 57.395652 57.408424 57.415195 57.407135 57.404967 57.408968 57.400282 57.409075 57.397280 57.393673 57.400213 57.385561 57.393836 57.393869 57.391687 57.382994 57.389268 80.070782 80.071285 105.850024 105.843304 105.838258 1.180498881796D+03 PT10698.100S 2018-04-13T11:41:07.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85947 0.93733 0.90313 1.08143 1.22588 1.14823 0.30683 0.35326 0.34088 1.13237 0.85928 0.95069 0.88745 1.24832 1.11001 1.07757 0.46254 0.29156 0.22646 1.13244 0.85921 0.97131 0.85039 1.02192 1.16393 1.22690 0.36400 0.27192 0.35227 1.15952 0.83067 0.83529 0.82138 0.90323 0.88772 1.18228 0.08486 0.04560 0.37231 1.15930 0.83094 0.82885 0.79889 0.95499 1.06770 1.03770 0.15475 0.32626 0.22845 1.17442 0.81394 0.72761 0.64015 0.89396 0.79875 0.87387 0.05912 0.12406 0.11003 1.17439 0.81397 0.72712 0.59839 0.88530 0.79592 0.90117 0.02918 -0.01061 0.18577 1.17427 0.81399 0.71855 0.62051 0.85064 0.88524 0.90486 0.09152 0.05465 0.10390 1.17426 0.81415 0.72281 0.63879 0.90906 0.86256 0.90303 0.14936 0.09384 0.17627 1.17434 0.81416 0.73155 0.64113 0.80258 0.90828 0.91838 0.03502 0.15814 0.18973 1.17421 0.81399 0.72025 0.68163 0.86771 0.90509 0.92179 0.07414 0.20271 0.22923 1.17431 0.81389 0.75222 0.37116 0.90402 0.86293 0.85316 -0.02142 0.00224 -0.00857 1.17430 0.81408 0.72831 0.67612 0.85319 0.88605 0.90813 0.10999 0.17797 0.19953 1.17440 0.81386 0.76644 0.32629 0.82887 0.87571 0.87326 0.10353 0.04943 0.00112 1.17433 0.81366 0.75173 0.42667 0.89994 0.91101 0.79542 -0.06088 -0.07755 0.15728 1.17430 0.81378 0.75043 0.41460 0.89863 0.90974 0.81162 -0.06058 -0.14814 0.15687 1.17433 0.81403 0.74898 0.54572 0.89491 0.87934 0.86598 0.12051 0.22366 0.17701 1.17421 0.81373 0.74807 0.42618 0.92660 0.88062 0.85149 -0.05842 -0.01373 0.20373 1.17427 0.81411 0.74398 0.53156 0.89387 0.88674 0.87642 0.10229 0.20834 0.17123 1.17434 0.81399 0.75120 0.54635 0.90906 0.93408 0.79094 0.04256 0.19595 0.20635 1.17434 0.81416 0.74995 0.51085 0.90414 0.86702 0.86100 0.18524 0.09245 0.10838 1.17439 0.81414 0.75567 0.51740 0.88362 0.86530 0.86777 0.05548 0.10582 0.17810 1.17439 0.81380 0.76875 0.33491 0.79022 0.92931 0.83460 -0.00107 -0.01124 0.18455 1.17433 0.81400 0.74972 0.55288 0.92763 0.90999 0.80347 0.14717 0.09508 0.23287 1.17451 0.81365 0.79778 0.30959 0.74252 0.93807 0.80807 0.19707 0.11200 0.03723 1.17434 0.81424 0.74892 0.69443 0.98186 0.87423 0.79209 0.20756 0.14691 0.10706 1.17433 0.81432 0.75398 0.66303 0.97666 0.73717 0.93749 0.19587 0.07269 0.18022 0.51586 0.24430 0.51103 0.23979 0.50926 0.24636 0.51058 0.27237 0.51412 0.28736 0.51270 0.27777 0.51490 0.27549 0.51520 0.27599 0.50296 0.23075 0.50577 0.22733 0.50925 0.24999 0.51113 0.28281 0.52102 0.24259 0.51977 0.24089 0.51869 0.24027 0.52041 0.25470 0.51958 0.25607 0.51399 0.22682 0.51621 0.25682 0.51961 0.26677 0.51074 0.21811 0.51397 0.24225 0.51274 0.24680 0.51483 0.25004 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.288700 -0.246245 -0.214304 -0.122851 -0.387820 -0.215926 -0.100594 -0.218145 -0.444137 -0.373295 -0.590761 0.296075 -0.527660 0.187093 0.208383 0.278745 -0.444462 0.047523 -0.402816 -0.364812 -0.267542 -0.217717 0.181789 -0.407147 0.069498 -0.541647 -0.505747 0.239844 0.249176 0.244373 0.217050 0.198512 0.209524 0.209615 0.208810 0.266286 0.266901 0.240761 0.206062 0.236392 0.239343 0.241041 0.224893 0.224358 0.259182 0.226971 0.213626 0.271140 0.243773 0.240460 0.235129 0.00000 -10.03293 -9.96550 -9.95238 -9.93950 -9.93467 -9.93336 -9.93074 -9.92897 -9.92749 -9.92608 -9.91894 -9.91880 -9.91416 -9.91177 -9.91039 -9.90402 -9.89781 -9.89749 -9.89719 -9.89718 -9.89465 -9.88948 -1.00996 -0.94973 -0.93022 -0.87146 -0.84927 -0.79032 -0.75664 -0.73113 -0.72440 -0.70751 -0.69004 -0.66867 -0.65989 -0.65260 -0.64127 -0.62622 -0.59223 -0.58061 -0.57094 -0.56103 -0.54471 -0.52398 -0.51582 -0.49793 -0.49009 -0.47408 -0.46694 -0.45810 -0.44725 -0.43550 -0.42445 -0.42405 -0.41840 -0.41631 -0.41144 -0.40761 -0.40032 -0.39561 -0.38844 -0.38663 -0.38002 -0.37678 -0.37536 -0.36971 -0.36206 -0.35933 -0.35467 -0.34907 -0.33993 -0.33225 -0.32945 -0.31992 -0.31580 -0.31486 -0.31011 -0.30789 -0.30003 -0.28688 -0.28448 -0.27961 -0.27470 -0.25883 -0.25161 -0.23928 -0.22476 -0.21879 -0.21304 -0.20759 -0.17183 -0.16209 -0.07382 -0.03823 -0.02845 -0.02325 -0.01346 0.04197 0.04997 0.05638 0.07211 0.08263 0.08416 0.08804 0.09648 0.09721 0.10272 0.10836 0.11205 0.11612 0.12258 0.12666 0.13180 0.13466 0.13842 0.13950 0.14674 0.14815 0.15377 0.16032 0.16120 0.16576 0.16797 0.16954 0.17079 0.17560 0.17863 0.18040 0.18689 0.19134 0.19508 0.19789 0.20719 0.20982 0.21354 0.21635 0.22085 0.22329 0.22936 0.23062 0.23862 0.24077 0.24269 0.25700 0.25836 0.26366 0.26705 0.27329 0.27477 0.27901 0.28203 0.28859 0.29703 0.29881 0.30464 0.30827 0.31320 0.31985 0.32262 0.32847 0.33599 0.33733 0.33977 0.34056 0.34752 0.35788 0.36053 0.36198 0.37063 0.37259 0.37837 0.38612 0.39017 0.39128 0.39582 0.39984 0.40432 0.41049 0.41302 0.41872 0.42439 0.43058 0.43480 0.44021 0.44238 0.44876 0.45591 0.45788 0.46288 0.47488 0.47709 0.48373 0.48633 0.49268 0.50491 0.51522 0.52126 0.52525 0.53200 0.53746 0.55333 0.56572 0.57832 0.58043 0.59510 0.60105 0.61695 0.62736 0.62839 0.63254 0.63545 0.64037 0.67234 0.67616 0.68732 0.69446 0.70475 0.72941 0.73491 0.74035 0.75516 0.77384 0.79672 0.80594 0.81826 0.82476 0.83092 0.84638 0.85643 0.86610 0.87049 0.88777 0.89897 0.90391 0.90523 0.91691 0.92128 0.93258 0.94052 0.95859 0.96277 0.96617 0.97834 0.98580 0.99398 0.99990 1.00270 1.02305 1.03160 1.03273 1.04206 1.05955 1.07578 1.07799 1.08923 1.09171 1.10104 1.12281 1.14148 1.14900 1.16106 1.16646 1.16870 1.17866 1.19065 1.19972 1.20578 1.21767 1.24064 1.25880 1.26234 1.27467 1.29109 1.31327 1.33530 1.43093 1.43352 1.44699 1.47478 1.48829 1.53583 1.59190 1.66025 1.66550 1.70753 1.78799 22.31052 22.36136 22.49941 22.52429 22.52828 22.53706 22.55389 22.58345 22.59297 22.59857 22.61071 22.63035 22.64583 22.67945 22.68150 22.69724 22.70517 22.70853 22.72414 22.73934 22.79787 22.81979 31.54731 31.57930 41.49728 41.54262 41.58222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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0.51697 0.25367 0.51512 0.25753 0.51598 0.24609 0.51633 0.26274 0.51650 0.26419 0.51217 0.23742 0.51409 0.25649 0.51348 0.27792 0.50874 0.23321 0.50956 0.24114 0.51004 0.25273 0.51308 0.25325 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.292689 -0.262722 -0.236392 -0.111361 -0.407800 -0.197602 -0.080326 -0.225434 -0.446891 -0.359148 -0.552418 0.268187 -0.522004 0.215501 0.179142 0.300845 -0.442753 0.054631 -0.398976 -0.385094 -0.269995 -0.209299 0.179269 -0.394417 0.099484 -0.520841 -0.502704 0.241500 0.246587 0.252785 0.216706 0.195241 0.199249 0.207796 0.197923 0.260284 0.268710 0.238459 0.194997 0.229366 0.227346 0.237924 0.220930 0.219309 0.250419 0.229425 0.208597 0.258049 0.249306 0.237229 0.233670 0.00000 -9.98817483e-02 2.89938313e-01 -9.27017504e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2539 0.7369 -0.2356 0.8143 -167.7737 -143.5037 -153.6552 -5.4586 -4.7320 -6.8837 -12.7962 11.4739 1.3224 -5.4586 -4.7320 -6.8837 11.1693 3.3929 6.5227 13.6326 39.1930 -54.7200 17.2161 -18.8820 9.4839 -50.1147 -11744.3927 -2616.7736 -1345.3576 -205.6394 16.1256 25.9477 -51.9812 140.8626 15.9392 -2374.1695 -1967.9898 -658.9085 -20.4102 155.7759 -2.2260 0 -1186.3490596 5.877E-9 1.442E-5 -9.5136621,8.5305272,0.9831349,-4.058333,-3.5181266,-5.11787 C01 [X(C22H24N2O3)] -0.0998817 0.2899383 -0.0927018 @ 0.000055700 -0.000016343 0.000033031 -0.000026119 0.000018798 -0.000041916 -0.000009096 0.000020360 -0.000002877 -0.000019407 0.000002114 -0.000023720 0.000012914 0.000011589 0.000009845 -0.000009526 -0.000014264 0.000004893 0.000005324 0.000019361 0.000009848 0.000011538 0.000035197 0.000002706 -0.000002225 -0.000031059 0.000001250 0.000034289 -0.000000168 0.000005560 0.000008130 -0.000004687 -0.000011036 -0.000012975 0.000009468 0.000004858 -0.000007240 -0.000010205 0.000020859 -0.000009624 -0.000006795 -0.000016606 0.000010754 -0.000007707 0.000001233 0.000005341 0.000005611 -0.000003854 0.000004267 0.000006825 0.000012883 -0.000010806 -0.000015223 -0.000000728 0.000013266 0.000005328 0.000017635 -0.000013064 0.000005349 0.000000707 -0.000000977 -0.000003306 -0.000007710 -0.000016620 0.000014775 -0.000001619 -0.000058761 0.000037501 -0.000011503 0.000022780 -0.000023404 -0.000004571 0.000016847 -0.000051275 0.000029527 -0.000013965 -0.000003650 -0.000047529 0.000020686 -0.000019854 0.000000133 0.000002288 0.000000342 -0.000003283 0.000000667 -0.000001089 0.000002292 -0.000000990 -0.000003150 -0.000000300 0.000004106 0.000003645 0.000006249 0.000003302 0.000010451 0.000008417 0.000000965 0.000003038 0.000001266 0.000002273 -0.000000375 0.000003605 -0.000000333 -0.000001663 0.000003985 0.000000379 -0.000002335 0.000004166 -0.000001462 -0.000004790 -0.000004524 0.000005635 0.000003022 0.000001910 0.000003891 0.000006390 0.000002590 0.000000814 0.000008886 0.000004634 -0.000003489 0.000003087 -0.000002503 0.000003059 -0.000000697 -0.000001425 -0.000002791 0.000011049 0.000003526 -0.000004342 0.000007592 0.000001032 -0.000000838 -0.000000149 -0.000001339 -0.000000976 -0.000009937 0.000002732 0.000000709 -0.000000959 0.000003078 -0.000005311 -0.000008158 0.000004874 -0.000002954 -0.000005070 -0.000012513 -0.000014459 -0.000002142 -0.000004269 -0.000001579 -0.000001320 -0.000005498 340.2469999999998 AuxInfo=1/0/N:26,27,21,22,17,19,20,24,9,10,11,13,16,12,8,15,14,7,23,18,6,25,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,19.3,20.3,22.3,25.1/rA:51OOO1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s6;s8;s4s9;s7;s8;s4;s5s12;s11;s13s15;s12;s15;s14;s16;s17;s19s21;s1s18;s20s23;s2s3s18;s1;s2;s6;s7;s8;s9;s9;s10;s10;s11;s11;s5;s13;s13;s17;s19;s20;s21;s22;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000289513 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2469999999998 0 1 AuxInfo=1/0/N:26,27,21,22,17,19,20,24,9,10,11,13,16,12,8,15,14,7,23,18,6,25,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,19.3,20.3,22.3,25.1/rA:51OOO1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s6;s8;s4s9;s7;s8;s4;s5s12;s11;s13s15;s12;s15;s14;s16;s17;s19s21;s1s18;s20s23;s2s3s18;s1;s2;s6;s7;s8;s9;s9;s10;s10;s11;s11;s5;s13;s13;s17;s19;s20;s21;s22;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23416.inp" -scrdir="/scratch/" chk=000289513-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 000289513 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000132 0.000039 0.052285 0.017583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.875252e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2451.5968266041 318 744 318 97 97 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 51 51 51 1.00e+00 60 F C22H24N2O3 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 0 340.2469999999998 AuxInfo=1/0/N:26,27,21,22,17,19,20,24,9,10,11,13,16,12,8,15,14,7,23,18,6,25,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,19.3,20.3,22.3,25.1/rA:51OOO1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s6;s8;s4s9;s7;s8;s4;s5s12;s11;s13s15;s12;s15;s14;s16;s17;s19s21;s1s18;s20s23;s2s3s18;s1;s2;s6;s7;s8;s9;s9;s10;s10;s11;s11;s5;s13;s13;s17;s19;s20;s21;s22;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483352 0.1030210 0.0923082 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= 22155 NPrTT= 113214 LenC2= 18567 LenP2D= 57111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.09D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 306 307 307 307 307 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1185.94922281553 -1186.07839911841 -0.129176302881 -1186.13886954491 -0.060470426500 -1185.45889964929 0.679969895625 -1186.28920458326 -0.830304933976 -1186.34256357202 -0.053358988759 -1186.34887078156 -0.006307209535 -1186.34901283035 -0.000142048794 -1186.34906671821 -0.000053887860 -1186.34897964241 0.000087075800 -1186.34899019712 -0.000010554705 -1186.34897987440 0.000010322715 -1186.34899238329 -0.000012508890 -1186.34899290962 -0.000000526327 -1186.34899291302 -0.000000003405 -1186.34899291336 -0.000000000336 -1186.34899291337 -0.000000000009 -1186.34899291338 -0.000000000007 -1186.34899291 18 1.180499290683e+03 -7.667464695182e+03 2.849019584982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 939524096 MDV= 939315811 LenX= 939315811 LenY= 939214246 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523264 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= 720000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 4.75D+02 9.57D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 1.47D+02 2.56D+00. 153 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 4.89D-01 5.08D-02. 153 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 2.48D-04 1.03D-03. 97 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 2.93D-08 1.15D-05. 6 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 4.07D-12 3.29D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 3.10D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 718 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.175 16.070 253.632 3.016 -3.438 199.031 500.563 65.416 483.612 11.716 -13.372 385.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10455.100S 2018-04-13T12:24:58.000+02:00 -18.80984 -18.77258 -18.76292 -14.00694 -13.99460 -10.03293 -9.96549 -9.95237 -9.93950 -9.93468 -9.93335 -9.93075 -9.92897 -9.92749 -9.92607 -9.91894 -9.91879 -9.91415 -9.91177 -9.91039 -9.90401 -9.89780 -9.89748 -9.89719 -9.89718 -9.89464 -9.88947 -1.00995 -0.94973 -0.93022 -0.87146 -0.84927 -0.79031 -0.75664 -0.73113 -0.72440 -0.70751 -0.69004 -0.66867 -0.65989 -0.65260 -0.64126 -0.62622 -0.59223 -0.58061 -0.57094 -0.56103 -0.54471 -0.52398 -0.51582 -0.49793 -0.49009 -0.47408 -0.46694 -0.45809 -0.44725 -0.43550 -0.42445 -0.42405 -0.41839 -0.41631 -0.41144 -0.40761 -0.40032 -0.39561 -0.38844 -0.38663 -0.38002 -0.37678 -0.37536 -0.36971 -0.36206 -0.35933 -0.35467 -0.34907 -0.33993 -0.33225 -0.32944 -0.31992 -0.31580 -0.31485 -0.31010 -0.30788 -0.30003 -0.28688 -0.28447 -0.27960 -0.27470 -0.25883 -0.25161 -0.23928 -0.22476 -0.21879 -0.21304 -0.20759 -0.17183 -0.16208 -0.07382 -0.03823 -0.02844 -0.02326 -0.01346 0.04198 0.04997 0.05638 0.07211 0.08263 0.08417 0.08804 0.09649 0.09722 0.10273 0.10837 0.11206 0.11612 0.12258 0.12666 0.13180 0.13465 0.13843 0.13950 0.14675 0.14815 0.15377 0.16032 0.16120 0.16576 0.16797 0.16954 0.17080 0.17560 0.17863 0.18041 0.18689 0.19134 0.19508 0.19789 0.20719 0.20983 0.21354 0.21635 0.22085 0.22329 0.22936 0.23062 0.23863 0.24077 0.24270 0.25700 0.25836 0.26368 0.26706 0.27330 0.27480 0.27902 0.28203 0.28860 0.29704 0.29883 0.30466 0.30827 0.31322 0.31988 0.32263 0.32848 0.33600 0.33732 0.33979 0.34057 0.34751 0.35790 0.36052 0.36199 0.37063 0.37261 0.37837 0.38615 0.39018 0.39129 0.39583 0.39985 0.40432 0.41049 0.41305 0.41873 0.42440 0.43059 0.43483 0.44024 0.44238 0.44878 0.45592 0.45788 0.46290 0.47490 0.47711 0.48373 0.48634 0.49269 0.50492 0.51522 0.52127 0.52526 0.53200 0.53748 0.55336 0.56573 0.57833 0.58044 0.59510 0.60105 0.61696 0.62738 0.62840 0.63254 0.63546 0.64037 0.67233 0.67616 0.68731 0.69445 0.70475 0.72942 0.73491 0.74035 0.75516 0.77384 0.79672 0.80594 0.81826 0.82476 0.83094 0.84639 0.85644 0.86610 0.87049 0.88779 0.89896 0.90392 0.90523 0.91692 0.92128 0.93259 0.94052 0.95861 0.96278 0.96618 0.97834 0.98582 0.99398 0.99990 1.00269 1.02306 1.03160 1.03273 1.04206 1.05956 1.07578 1.07799 1.08923 1.09171 1.10105 1.12283 1.14148 1.14900 1.16107 1.16643 1.16870 1.17865 1.19065 1.19972 1.20579 1.21767 1.24062 1.25882 1.26236 1.27467 1.29108 1.31326 1.33530 1.43094 1.43352 1.44700 1.47479 1.48830 1.53585 1.59191 1.66025 1.66550 1.70752 1.78799 22.31052 22.36136 22.49941 22.52430 22.52829 22.53707 22.55389 22.58345 22.59298 22.59858 22.61071 22.63036 22.64584 22.67946 22.68151 22.69724 22.70517 22.70854 22.72414 22.73935 22.79788 22.81979 31.54732 31.57929 41.49728 41.54262 41.58222 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.292745 -0.262707 -0.236382 -0.111439 -0.407806 -0.197418 -0.080412 -0.225498 -0.446867 -0.359110 -0.552483 0.268196 -0.521980 0.215503 0.179442 0.300923 -0.442826 0.054331 -0.398952 -0.385070 -0.269963 -0.209319 0.179424 -0.394420 0.099451 -0.520852 -0.502721 0.241466 0.246597 0.252799 0.216667 0.195242 0.199215 0.207797 0.197930 0.260274 0.268698 0.238448 0.194985 0.229398 0.227341 0.237911 0.220917 0.219323 0.250410 0.229431 0.208608 0.258039 0.249309 0.237232 0.233666 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.292745 -0.262707 -0.236382 -0.111439 -0.139108 0.044048 0.166185 0.027300 -0.034957 0.047901 -0.094279 0.268196 -0.088548 0.215503 0.179442 0.300923 -0.213428 0.054331 -0.171611 -0.147159 -0.049045 0.010003 0.179424 -0.144010 0.099451 0.175225 0.217485 0.00000 1.03421097e-01 2.92983956e-01 7.82689083e-02 3.16174755e+02 1.60703718e+01 2.53631870e+02 3.01561566e+00 -3.43823312e+00 1.99031416e+02 -11.8850 -5.6671 -3.4604 0.0007 0.0008 0.0010 21.2583 22.6012 46.7948 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6334 22.1667 46.7938 53.8389 75.6565 81.4120 93.1723 100.5702 108.3833 116.2494 142.4016 154.7933 165.9555 177.4045 215.3701 229.1092 240.0057 248.8763 254.4923 283.5905 293.6710 304.8892 340.7895 345.6684 384.4951 406.8869 419.9387 427.8768 458.9584 466.3711 469.9977 492.4287 512.2310 528.6983 536.3132 552.6330 568.0234 576.1576 606.2437 635.8557 663.3173 686.2595 704.4555 718.1822 730.2246 745.4051 749.7805 767.3748 787.2162 803.3303 828.0414 843.8144 849.8121 853.3612 882.0595 903.8608 926.4210 927.2944 944.3482 945.4983 964.4276 968.8951 980.7492 996.5759 1013.3988 1017.9311 1027.4053 1044.6888 1053.9539 1080.2143 1091.4380 1097.3423 1110.4770 1110.8349 1118.8794 1140.8322 1145.4421 1146.5120 1151.5551 1166.7921 1170.7882 1175.6519 1200.0423 1212.8287 1220.2647 1229.1285 1235.9043 1239.4012 1243.2144 1258.5306 1264.9957 1281.8967 1291.3131 1302.5157 1312.6095 1328.0447 1335.1078 1344.5616 1353.9604 1360.5474 1369.5401 1372.2720 1393.9105 1414.1947 1421.0269 1424.2238 1425.5205 1434.3329 1450.6104 1453.3081 1454.8827 1456.1546 1458.7170 1464.4936 1471.5973 1478.2508 1478.6044 1481.4147 1589.8048 1596.6423 1602.8892 1620.6948 1624.1325 2801.7686 2829.5885 2852.5975 2944.9710 2963.5979 2978.0844 2994.8855 2998.8083 3003.8839 3023.2744 3027.3054 3031.6818 3050.5078 3066.1894 3105.5123 3116.5668 3120.1579 3120.4883 3123.7492 3140.3491 3149.2986 3160.4168 3160.8532 3548.0558 5.0526 4.6399 5.0220 4.2992 4.0235 3.7869 3.1023 3.2998 1.1869 3.2506 3.3209 1.3262 2.4486 3.0405 4.4863 5.5234 2.8346 3.9125 4.6291 3.1497 2.7383 4.7993 4.3587 4.4570 3.3447 4.0206 3.1902 2.5452 4.7328 2.8784 2.3225 3.1107 3.6552 3.9662 4.7546 4.0996 4.4200 4.1505 4.0112 5.4182 3.6889 5.7241 2.8523 5.5632 4.3406 4.5873 1.4982 3.4453 3.6248 2.5027 1.7848 3.7896 1.5036 4.3337 4.1444 3.2831 1.4760 3.4527 1.5465 2.8749 1.2982 2.1177 3.2548 2.2300 3.6887 2.3100 2.9375 2.3102 2.2754 2.6827 2.3866 2.9009 1.2590 1.2970 2.3320 2.0341 2.0907 1.4662 1.3730 1.2092 1.7235 1.7833 1.1858 1.3268 1.7838 1.7548 1.9072 1.3283 1.7928 2.1461 1.7493 1.5555 1.5696 1.6041 1.5474 1.4868 1.5776 1.8000 1.4801 1.4987 2.9984 1.9620 1.7204 1.6765 2.6868 1.2839 1.6049 1.2842 1.0540 1.0540 1.8745 1.1492 1.2835 1.0547 1.9608 1.3662 1.1063 2.2985 7.9182 7.0745 6.5832 9.8654 7.3616 1.0716 1.0802 1.0703 1.0817 1.0324 1.0599 1.0627 1.0852 1.0295 1.0871 1.0898 1.0968 1.1020 1.1020 1.1044 1.0867 1.0918 1.0996 1.0885 1.0938 1.1048 1.0998 1.0955 1.0777 0.0013 0.0013 0.0065 0.0073 0.0136 0.0148 0.0159 0.0197 0.0082 0.0259 0.0397 0.0187 0.0397 0.0564 0.1226 0.1708 0.0962 0.1428 0.1766 0.1492 0.1391 0.2629 0.2982 0.3138 0.2913 0.3922 0.3315 0.2745 0.5874 0.3689 0.3023 0.4444 0.5651 0.6532 0.8058 0.7377 0.8402 0.8118 0.8686 1.2907 0.9563 1.5883 0.8340 1.6906 1.3637 1.5017 0.4962 1.1954 1.3235 0.9516 0.7210 1.5898 0.6398 1.8594 1.8998 1.5803 0.7464 1.7492 0.8126 1.5142 0.7114 1.1713 1.8445 1.3049 2.2320 1.4103 1.8269 1.4855 1.4892 1.8443 1.6750 2.0581 0.9147 0.9429 1.7201 1.5598 1.6162 1.1355 1.0727 0.9699 1.3919 1.4522 1.0061 1.1499 1.5650 1.5620 1.7164 1.2022 1.6326 2.0028 1.6492 1.5060 1.5421 1.6034 1.5708 1.5450 1.6569 1.9172 1.5986 1.6345 3.3136 2.1768 1.9695 1.9755 3.1966 1.5344 1.9215 1.5566 1.3067 1.3116 2.3377 1.4357 1.6091 1.3328 2.5019 1.7590 1.4250 2.9720 11.7913 10.6258 9.9654 15.2675 11.4411 4.9560 5.0955 5.1313 5.5276 5.3424 5.5385 5.6158 5.7496 5.4732 5.8541 5.8846 5.9393 6.0419 6.1042 6.2751 6.2190 6.2627 6.3086 6.2578 6.3555 6.4560 6.4723 6.4484 7.9933 0.0989 0.1904 1.0335 2.1455 2.3289 2.0563 2.8471 3.7645 0.5783 2.4387 2.5534 0.7570 6.0739 3.3907 4.3534 0.7954 6.7974 1.4357 0.7177 3.5328 3.2902 4.0402 9.2656 6.9390 5.5682 1.2504 9.6008 12.4733 10.3877 52.4368 71.6179 22.3738 8.7675 3.2577 5.3555 2.0093 8.7457 9.8807 8.7502 3.4722 6.6472 8.4965 12.4566 4.4109 1.7514 14.1479 77.5839 8.1002 5.8776 7.6255 15.5413 11.5509 1.8256 14.1283 3.0432 9.5485 4.7770 10.0283 2.2356 4.5007 0.0876 14.2507 27.5583 15.3473 84.5096 16.7699 40.2899 14.0648 14.1717 6.6127 8.7493 98.7950 1.2582 1.7456 14.0428 53.2100 4.2456 27.0629 3.1350 5.1174 36.7755 40.0850 7.8571 13.0586 70.3988 28.4649 38.7312 15.9188 33.6037 48.7809 28.8373 4.1525 20.7532 3.2687 6.9778 1.7205 9.0292 43.8813 6.7607 0.4487 17.4715 30.7623 1.8241 6.0659 1.8212 12.7024 8.8893 37.7327 19.6027 13.1760 29.6301 34.7171 18.4656 11.9705 66.9783 31.9522 7.7770 67.3794 34.0496 10.7229 1.3000 221.7230 74.6899 52.4502 44.0154 96.8515 23.1310 74.7745 20.8810 41.3719 21.2022 34.5551 59.5850 26.8204 38.6358 38.8432 25.1770 25.0462 7.1918 24.2590 18.8909 8.1409 30.3979 13.7832 33.2072 10.2264 9.1827 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.05 -0.09 -0.02 0.03 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