Gaussian 09 GINC-KIMIK2030 CBGUSER 000215244 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 396.2225999999997 0 1 AuxInfo=1/0/N:28,18,29,26,30,25,23,27,24,17,15,20,16,19,21,22,14,13,12,11,10,9,7,8,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.2,23.1,25.1,26.1/rA:46OOOOO1O1O1ON2N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2s11;s3s11;s4s12;s14;s13s15;s15;s11;s9s16;s17s19;s6s17;s5s20;s21;s22s23;s1s7;s23;s8s24;s25;s26;s27s29;s12;s13;s14;s18;s18;s18;s2;s3;s4;s26;s8;s28;s28;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9948.inp" -scrdir="/scratch/" chk=000215244.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 000215244 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 16 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 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 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 (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 1 1 2 2 3 3 4 4 5 6 7 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 20 21 22 23 23 24 25 26 26 27 28 28 28 29 29 30 11 25 12 37 13 38 14 39 22 21 25 27 41 10 19 12 13 18 14 31 16 32 15 33 16 17 19 20 21 34 35 36 20 22 23 24 24 26 27 28 29 40 30 42 43 44 30 45 46 1.466 1.3856 1.4379 0.98 1.431 0.9926 1.435 1.0 1.2334 1.2181 1.2058 1.346 1.0406 1.1207 1.3331 1.5547 1.5616 1.517 1.5514 1.1207 1.4928 1.1198 1.4946 1.1221 1.3865 1.4397 1.4514 1.3939 1.4713 1.0996 1.1013 1.0982 1.4456 1.465 1.5107 1.4677 1.424 1.3814 1.4086 1.486 1.4204 1.0941 1.4259 1.1059 1.1005 1.1009 1.3759 1.0927 1.0903 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 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 11 12 13 14 27 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 11 11 16 4 4 4 12 12 15 14 14 16 13 13 15 15 15 20 11 11 11 34 34 35 9 9 16 17 17 19 6 6 17 5 5 20 21 21 24 22 22 23 1 1 7 23 23 29 8 8 24 25 25 25 42 42 43 26 26 30 27 27 29 1 2 3 4 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 25 37 38 39 41 12 13 18 13 18 18 11 14 31 14 31 31 11 16 32 16 32 32 12 15 33 15 33 33 16 17 17 15 19 19 20 21 21 34 35 36 35 36 36 16 20 20 19 22 22 17 23 23 20 24 24 24 26 26 23 27 27 7 28 28 29 40 40 24 30 30 42 43 44 43 44 44 30 45 45 29 46 46 121.5646 110.1473 109.6576 109.4095 112.7035 109.1443 100.8602 109.6749 113.029 112.1893 111.3171 106.4539 104.4225 110.8338 116.8926 109.5351 108.549 110.4041 110.1866 103.6304 110.7083 110.2089 111.5003 103.6354 111.4639 108.6351 114.0418 108.7619 110.0168 123.6643 127.9864 108.3153 124.4047 127.2603 108.3349 108.7752 129.2539 121.9495 111.1964 111.6712 111.4578 107.2023 107.3471 107.7406 126.8115 126.492 106.6932 107.8715 123.242 128.8823 123.2352 121.115 115.6372 122.1466 121.7949 116.0546 120.6645 118.6502 120.6815 122.1563 119.8758 117.9668 122.0877 108.1761 129.7346 120.3361 120.0316 119.6318 123.5557 115.0158 121.4285 109.7679 112.9789 111.1561 106.7998 107.2756 108.6147 120.6854 118.8579 120.4566 118.8988 118.4954 122.6057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A84 A85 10 10 9 9 19 19 3 3 -1 -2 179.9991 estimate D2E/DX2|estimate D2E/DX2 180.0759 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 25 25 25 11 11 37 37 37 38 38 38 39 39 39 41 41 1 1 1 13 13 13 18 18 18 1 1 1 12 12 12 18 18 18 1 1 1 12 12 12 13 13 13 2 2 2 11 11 11 31 31 31 3 3 11 11 32 32 4 4 12 12 33 33 14 14 17 17 14 14 16 16 13 13 15 15 15 15 21 21 15 15 20 20 9 9 16 16 17 17 19 19 6 6 17 17 5 5 20 20 21 21 26 26 21 21 24 24 22 22 23 23 1 1 1 7 7 7 23 23 40 40 8 8 24 24 26 26 45 45 1 1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 11 11 11 25 25 12 12 12 13 13 13 14 14 14 27 27 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 12 13 18 7 28 11 14 31 11 16 32 12 15 33 24 30 2 14 31 2 14 31 2 14 31 3 16 32 3 16 32 3 16 32 34 35 36 34 35 36 34 35 36 4 15 33 4 15 33 4 15 33 15 19 15 19 15 19 16 17 16 17 16 17 13 19 13 19 20 21 20 21 9 20 9 20 19 22 19 22 6 23 6 23 17 22 17 22 5 24 5 24 24 26 24 26 23 27 23 27 22 27 22 27 29 40 29 40 8 30 8 30 42 43 44 42 43 44 30 45 30 45 29 46 29 46 27 46 27 46 58.5706 177.7963 -64.7065 7.1794 -173.2386 103.6991 -132.0418 -15.3423 -45.2845 77.3131 -163.2831 -171.7885 65.1296 -56.2525 -0.1209 179.9496 -176.8217 67.0117 -56.9352 71.8152 -44.3514 -168.2982 -55.0531 -171.2198 64.8334 51.3517 -70.94 165.2336 167.7363 45.4447 -78.3817 -64.9351 172.7732 48.9468 -59.5054 60.1929 -179.2438 179.0298 -61.272 59.2913 51.2464 170.9446 -68.4921 139.2916 -99.3418 23.8456 -103.4274 17.9391 141.1266 21.0203 142.3868 -94.4257 -146.2292 33.7851 -23.8106 156.2038 99.2712 -80.7144 123.2039 -59.1725 6.2821 -176.0943 -116.2211 61.4024 -2.8081 177.1799 179.1647 -0.8473 -176.8673 4.8167 1.0494 -177.2666 -0.29 -179.6618 179.7225 0.3507 -0.8162 178.4966 177.647 -3.0402 5.633 -175.6501 -172.4879 6.229 -179.0766 1.6617 0.2978 -178.9639 179.5084 -1.1928 -1.3317 177.9671 173.2444 -6.0494 -5.5021 175.2041 -178.8591 1.527 1.8395 -177.7745 1.6068 -178.7723 -179.1139 0.5071 179.2218 -0.5212 -0.0719 -179.8149 -0.9025 179.0226 179.4676 -0.6073 103.9215 -15.1561 -137.5593 -76.5389 164.3835 41.9803 -0.2871 179.8484 179.457 -0.4076 -179.8027 0.1808 0.2662 -179.7503 0.1893 -179.7935 -179.9483 0.0689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 276 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 118048 LenC2= 18620 LenP2D= 57734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 9.68D-05 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00363 0.00494 0.00639 0.00839 0.00981 0.01139 0.01249 0.01267 0.01300 0.01408 0.01423 0.01452 0.01477 0.01484 0.01529 0.01607 0.01638 0.01765 0.01962 0.02005 0.02019 0.02062 0.02090 0.02184 0.02232 0.03025 0.03160 0.03414 0.03970 0.04282 0.04385 0.04613 0.05089 0.05507 0.05660 0.05769 0.05871 0.06084 0.06757 0.06987 0.07301 0.07533 0.07753 0.07813 0.09352 0.09908 0.10916 0.11125 0.13506 0.14919 0.15513 0.15719 0.15993 0.16000 0.16001 0.16009 0.16016 0.16026 0.16108 0.16262 0.16572 0.16609 0.17062 0.17762 0.18444 0.20106 0.22112 0.23082 0.23547 0.23803 0.24188 0.24772 0.24933 0.24962 0.24979 0.25012 0.25043 0.25096 0.25179 0.25830 0.26487 0.26999 0.27286 0.30012 0.30437 0.31293 0.31451 0.31584 0.31716 0.31814 0.32417 0.32694 0.32991 0.33566 0.33601 0.33691 0.33749 0.33831 0.33945 0.34343 0.34499 0.34752 0.34826 0.35558 0.35836 0.36528 0.36994 0.37381 0.38652 0.38979 0.39531 0.40075 0.40348 0.41381 0.41761 0.42394 0.43557 0.45655 0.47175 0.47463 0.48408 0.48829 0.49400 0.51435 0.56683 0.58794 0.69128 0.77199 0.91732 1.00874 1.46412 RFO step: Lambda=-2.24926118D-07. 1 2 0.00087306 0.00000056 0.00000039 0.00000005 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 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 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 2.85530 2.66695 2.79637 1.86667 2.78194 1.88193 2.78278 1.89856 2.46679 2.42919 2.35757 2.59251 1.96016 2.20801 2.53177 2.94791 2.95465 2.90071 2.92615 2.08619 2.84448 2.08569 2.84822 2.09712 2.64291 2.73347 2.74936 2.67699 2.76659 2.08417 2.08046 2.08701 2.74324 2.72957 2.83198 2.78686 2.71294 2.66041 2.70818 2.85035 2.68499 2.06715 2.69111 2.08889 2.08172 2.07858 2.65284 2.06899 2.06674 2.10157 1.90759 1.85043 1.83405 1.87360 1.90885 1.77029 1.93395 1.93489 1.97150 1.93419 1.86399 1.86147 1.94799 2.00580 1.90745 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-0.00020 -0.00030 0.00041 0.00039 0.00049 0.00048 -0.00062 -0.00061 -0.00071 -0.00070 -0.00041 -0.00011 -0.00038 -0.00009 0.00063 0.00037 0.00063 0.00036 0.00003 -0.00106 0.00003 -0.00106 -0.00005 0.00025 -0.00034 -0.00005 -0.00015 0.00045 -0.00049 0.00011 -0.00011 -0.00038 0.00097 0.00070 0.00008 0.00011 -0.00052 -0.00048 -0.00020 -0.00023 0.00007 0.00004 0.00022 0.00021 -0.00004 -0.00005 -0.00007 -0.00004 -0.00003 -0.00001 0.00100 0.00104 0.00082 0.00160 0.00164 0.00142 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00004 2.85531 2.66684 2.79641 1.86666 2.78202 1.88192 2.78252 1.89855 2.46672 2.42925 2.35759 2.59254 1.96016 2.20794 2.53182 2.94783 2.95483 2.90064 2.92623 2.08615 2.84443 2.08563 2.84835 2.09708 2.64286 2.73354 2.74938 2.67704 2.76666 2.08421 2.08051 2.08703 2.74321 2.72960 2.83198 2.78686 2.71298 2.66038 2.70822 2.85038 2.68506 2.06715 2.69117 2.08896 2.08174 2.07857 2.65284 2.06899 2.06675 2.10148 1.90750 1.85032 1.83436 1.87385 1.90876 1.77047 1.93370 1.93507 1.97149 1.93420 1.86411 1.86150 1.94817 2.00583 1.90728 1.87782 1.93619 1.93208 1.83331 1.92123 1.88897 1.95023 1.90069 1.94403 1.90631 1.95563 1.84841 1.90589 2.15535 2.23047 1.89736 2.17738 2.23339 1.87169 1.90531 2.25516 2.12037 1.91996 1.93581 1.91355 1.90449 1.87813 1.91095 2.20233 2.18495 1.89585 1.85398 2.14992 2.27928 2.12751 2.12561 2.02945 2.13288 2.11855 2.03171 2.10388 2.08531 2.09396 2.12558 2.07498 2.08256 2.15782 1.91796 2.20714 2.09540 2.06949 2.11829 2.12032 2.06923 2.09364 1.87485 1.94974 1.91881 1.88622 1.90212 1.93042 2.11044 2.08870 2.08404 2.09033 2.06482 2.12802 3.13806 3.14432 1.01991 3.06466 -1.16435 0.16786 -2.95098 1.72866 -2.40150 -0.35505 -0.83561 1.30265 -2.87276 -2.92772 1.19001 -0.91664 -0.00494 3.13379 3.00298 0.94229 -1.17024 1.06497 -0.99572 -3.10824 -1.11802 3.10448 0.99196 0.93862 -1.20593 2.94125 2.96413 0.81958 -1.31642 -1.11519 3.02344 0.88743 -0.96426 1.14438 -3.02632 -3.11267 -1.00403 1.10845 0.98706 3.09570 -1.07501 2.65013 -1.47448 0.60194 -1.57090 0.58767 2.66410 0.55765 2.71623 -1.49053 -2.47726 0.61819 -0.33030 2.76515 1.76911 -1.41863 2.07655 -1.06486 -0.05752 3.08425 -2.09974 1.04204 -0.06678 3.11290 3.07466 -0.02885 -3.10790 0.10752 0.03385 -3.03391 0.04306 -3.08785 -3.13822 0.01405 -0.02416 3.11626 3.05036 -0.09241 0.07340 -3.10538 -2.98640 0.11801 -3.12456 0.01832 0.00648 -3.13382 -3.11732 0.01391 0.02279 -3.12917 3.03199 -0.10099 -0.07246 3.07775 -3.12001 0.00941 0.03186 -3.12191 -0.00062 -3.12999 3.13231 0.00295 3.13682 -0.00472 0.00379 -3.13775 0.00048 -3.13821 3.13020 -0.00849 1.42287 -0.64278 -2.79284 -1.69517 2.52236 0.37231 -0.00509 3.13739 3.13645 -0.00426 -3.13149 0.00629 0.00729 -3.13812 -0.00050 -3.13813 3.14021 0.00257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000017 0.005885 0.000873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.781147e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 7 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 20 21 22 23 23 24 25 26 26 27 28 28 28 29 29 30 11 25 12 37 13 38 14 39 22 21 25 27 41 10 19 12 13 18 14 31 16 32 15 33 16 17 19 20 21 34 35 36 20 22 23 24 24 26 27 28 29 40 30 42 43 44 30 45 46 1.511 1.4113 1.4798 0.9878 1.4721 0.9959 1.4726 1.0047 1.3054 1.2855 1.2476 1.3719 1.0373 1.1684 1.3398 1.56 1.5635 1.535 1.5485 1.104 1.5052 1.1037 1.5072 1.1098 1.3986 1.4465 1.4549 1.4166 1.464 1.1029 1.1009 1.1044 1.4517 1.4444 1.4986 1.4747 1.4356 1.4078 1.4331 1.5083 1.4208 1.0939 1.4241 1.1054 1.1016 1.0999 1.4038 1.0949 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 13 14 27 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 11 11 16 4 4 4 12 12 15 14 14 16 13 13 15 15 15 20 11 11 11 34 34 35 9 9 16 17 17 19 6 6 17 5 5 20 21 21 24 22 22 23 1 1 7 23 23 29 8 8 24 25 25 25 42 42 43 26 26 30 27 27 29 1 2 3 4 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 25 37 38 39 41 12 13 18 13 18 18 11 14 31 14 31 31 11 16 32 16 32 32 12 15 33 15 33 33 16 17 17 15 19 19 20 21 21 34 35 36 35 36 36 16 20 20 19 22 22 17 23 23 20 24 24 24 26 26 23 27 27 7 28 28 29 40 40 24 30 30 42 43 44 43 44 44 30 45 45 29 46 46 120.4108 109.2967 106.0217 105.0833 107.3496 109.369 101.4304 110.8071 110.8613 112.9584 110.8212 106.7987 106.6546 111.6114 114.9239 109.289 107.6007 110.9332 110.6988 105.0464 110.0817 108.226 111.7385 108.8988 111.3879 109.1925 112.0566 105.9212 109.2078 123.4908 127.7995 108.7097 124.7457 127.9723 107.2406 109.1662 129.2115 121.4883 110.0129 110.9124 109.6248 109.1202 107.611 109.4942 126.1888 125.187 108.6213 106.227 123.1785 130.5945 121.8945 121.7942 116.2778 122.1999 121.3865 116.4105 120.5422 119.4793 119.9766 121.7845 118.8937 119.3181 123.6358 109.8824 126.4681 120.0577 118.5722 121.3701 121.4822 118.5574 119.9602 107.4295 111.6995 109.9384 108.0757 108.9886 110.6024 120.9187 119.6743 119.4069 119.7665 118.3067 121.9264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A84 10 9 19 3 -1 179.8291 -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 25 25 25 11 11 37 37 37 38 38 38 39 39 39 41 41 1 1 1 13 13 13 18 18 18 1 1 1 12 12 12 18 18 18 1 1 1 12 12 12 13 13 13 2 2 2 11 11 11 31 31 31 3 3 11 11 32 32 4 4 12 12 33 33 14 14 17 17 14 14 16 16 13 13 15 15 15 15 21 21 15 15 20 20 9 9 16 16 17 17 19 19 6 6 17 17 5 5 20 20 21 21 26 26 21 21 24 24 22 22 23 23 1 1 1 7 7 7 23 23 40 40 8 8 24 24 26 26 45 1 1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 11 11 11 25 25 12 12 12 13 13 13 14 14 14 27 27 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 12 13 18 7 28 11 14 31 11 16 32 12 15 33 24 30 2 14 31 2 14 31 2 14 31 3 16 32 3 16 32 3 16 32 34 35 36 34 35 36 34 35 36 4 15 33 4 15 33 4 15 33 15 19 15 19 15 19 16 17 16 17 16 17 13 19 13 19 20 21 20 21 9 20 9 20 19 22 19 22 6 23 6 23 17 22 17 22 5 24 5 24 24 26 24 26 23 27 23 27 22 27 22 27 29 40 29 40 8 30 8 30 42 43 44 42 43 44 30 45 30 45 29 46 29 46 27 46 27 58.4418 175.5832 -66.7209 9.5947 -169.1351 99.1366 -137.511 -20.253 -47.8948 74.6206 -164.6119 -167.6583 68.261 -52.433 -0.2855 179.552 172.0313 53.9704 -67.0872 61.0063 -57.0545 -178.1121 -64.0617 177.8774 56.8198 53.8071 -69.0657 168.5526 169.8567 46.984 -75.3977 -63.8786 173.2486 50.8669 -55.21 65.6109 -173.3565 -178.3227 -57.5017 63.5308 56.5875 177.4085 -61.559 151.8215 -84.4945 34.4993 -90.0366 33.6474 152.6412 31.9394 155.6234 -85.3829 -141.9488 35.4058 -18.9385 158.4161 101.3448 -81.3005 119.0204 -60.9632 -3.2564 176.76 -120.2946 59.7218 -3.8497 178.3335 176.1366 -1.6802 -178.0344 6.1955 1.98 -173.7901 2.4907 -176.9141 -179.785 0.8102 -1.4206 178.5274 174.7367 -5.3153 4.2042 -177.8644 -171.1095 6.822 -179.0216 1.0357 0.3906 -179.552 -178.6007 0.7712 1.3335 -179.2946 173.7267 -5.7646 -4.207 176.3017 -178.7677 0.5328 1.8549 -178.8446 -0.0243 -179.3219 179.4645 0.1669 179.7136 -0.2826 0.2193 -179.7769 0.0312 -179.8041 179.3492 -0.4861 81.4673 -36.8882 -160.0646 -97.2177 144.4269 21.2504 -0.2924 179.7597 179.7037 -0.2442 -179.4212 0.3604 0.4188 -179.7995 -0.0295 -179.803 179.9186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 396.2225999999997 AuxInfo=1/0/N:28,18,29,26,30,25,23,27,24,17,15,20,16,19,21,22,14,13,12,11,10,9,7,8,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.2,23.1,25.1,26.1/rA:46OOOOO1O1O1ON2N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2s11;s3s11;s4s12;s14;s13s15;s15;s11;s9s16;s17s19;s6s17;s5s20;s21;s22s23;s1s7;s23;s8s24;s25;s26;s27s29;s12;s13;s14;s18;s18;s18;s2;s3;s4;s26;s8;s28;s28;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.687991 0.000000 2.630578 4.387192 0.000000 3.333042 3.446929 5.177415 0.000000 6.773111 7.643638 5.767465 6.684767 0.000000 5.590351 5.332565 6.629825 2.855602 5.422847 0.000000 2.269126 4.098133 4.717052 3.645546 8.839355 6.438603 0.000000 8.937796 9.576252 8.293868 8.113622 2.610218 6.038058 10.804113 0.000000 4.686726 5.807304 2.922622 5.854401 3.021398 5.949035 6.928490 5.624935 0.000000 5.443392 6.689363 3.331678 6.930001 3.440614 7.046574 7.705184 6.009072 1.120666 0.000000 1.466043 2.398196 2.458543 3.389509 6.863858 5.594168 2.806385 9.085939 4.596049 5.378939 0.000000 2.462005 1.437948 3.836480 2.348555 7.123515 4.674163 2.975195 9.061051 5.354249 6.295632 1.554734 0.000000 2.334618 3.057765 1.431014 4.097130 5.665790 5.589075 4.269111 8.044799 3.156295 3.903210 1.561563 2.599074 0.000000 3.135031 2.363455 4.340827 1.434967 6.121303 3.142467 3.973604 7.794177 4.975281 6.044550 2.646918 1.551429 3.059044 0.000000 3.194852 3.280584 3.652363 2.421241 4.662294 3.053149 4.751609 6.505723 3.591225 4.694328 2.895595 2.555385 2.547468 1.494573 0.000000 2.882018 3.515476 2.398031 3.546390 4.397540 4.361539 4.876793 6.646317 2.490486 3.520609 2.513067 2.910466 1.492794 2.540338 1.386457 0.000000 4.370683 4.602234 4.608920 3.156143 3.634531 2.369125 5.960653 5.162165 3.586189 4.689626 4.290864 3.947077 3.734492 2.637258 1.439693 2.291176 0.000000 2.438857 2.842800 3.002040 4.662172 8.169067 7.032778 2.964989 10.487136 5.624117 6.221535 1.516974 2.549482 2.542043 3.966660 4.365705 3.851812 5.773363 0.000000 4.015224 4.886263 2.961326 4.603200 3.029893 4.657989 6.144836 5.440542 1.333141 2.453806 3.886346 4.346277 2.637891 3.742428 2.301044 1.451388 2.295554 5.145894 0.000000 4.774877 5.399900 4.308560 4.392977 2.364372 3.619463 6.698289 4.345436 2.481790 3.511558 4.750504 4.809036 3.780799 3.757647 2.303811 2.324149 1.393922 6.158933 1.445605 0.000000 5.446028 5.446162 6.039240 3.365511 4.209282 1.218073 6.699866 4.974654 4.934182 6.001971 5.449942 4.804920 5.119431 3.292187 2.630194 3.728480 1.471266 6.937829 3.705099 2.505618 0.000000 6.136692 6.808736 5.539199 5.598830 1.233350 4.190980 8.060862 2.887670 3.158969 3.914545 6.203224 6.250153 5.177209 5.104379 3.711620 3.760839 2.515584 7.600991 2.625808 1.465014 2.976373 0.000000 6.712079 6.844756 6.997528 4.847623 3.653369 2.380726 8.106536 3.689952 5.307870 6.250012 6.778892 6.260301 6.238076 4.771528 3.916958 4.763115 2.523947 8.273046 4.300457 2.871459 1.510730 2.531105 0.000000 6.965911 7.389747 6.772426 5.734743 2.362779 3.652547 8.654785 2.427292 4.596274 5.382011 7.059195 6.824683 6.238974 5.465617 4.298018 4.754824 2.877945 8.524194 3.882447 2.487808 2.550364 1.467682 1.423984 0.000000 1.385613 4.311384 3.946950 3.436013 7.867242 5.998033 1.205793 9.867814 5.997067 6.752751 2.489154 3.006543 3.679991 3.732493 4.153049 4.147123 5.257458 3.048684 5.270757 5.844673 6.088551 7.155950 7.404173 7.822032 0.000000 7.851151 7.806496 8.333270 5.595976 4.799650 2.810102 9.033170 4.133254 6.682336 7.605216 7.935188 7.253738 7.518560 5.714230 5.094534 6.066790 3.785149 9.425407 5.678279 4.252369 2.488284 3.791451 1.381350 2.437881 8.407095 0.000000 8.315290 8.769061 8.008196 7.081679 2.824628 4.804627 10.019440 1.345990 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5.324710 5.742599 5.409905 7.137109 6.897712 7.605167 2.808149 7.801102 9.033614 4.137230 9.186413 9.736667 0.000000 3.348389 2.706911 2.056441 4.824762 6.125228 6.209310 5.055416 8.461289 3.479594 4.115158 2.177672 2.919915 1.103700 3.612097 3.191438 2.171288 4.348856 2.698666 3.146787 4.346757 5.724632 5.675309 6.811523 6.775659 4.628941 8.119276 8.089278 5.724822 9.226251 9.222258 3.895987 0.000000 4.073894 2.416539 5.252360 2.115305 6.535052 3.005338 4.655665 7.947844 5.584047 6.704957 3.481864 2.138229 3.859232 1.109751 2.145648 3.268460 2.967847 4.688457 4.327936 4.192775 3.336875 5.402175 4.764842 5.594270 4.531285 5.593824 6.972245 5.409073 6.959007 7.556941 2.616681 4.136860 0.000000 2.719737 3.980157 2.655944 5.369626 8.338476 7.687175 3.563735 10.676421 5.572541 6.030392 2.175161 3.531007 2.762925 4.788008 4.946992 4.188458 6.279692 1.102895 5.317570 6.487533 7.508636 7.857604 8.761515 8.891825 3.421924 9.993557 10.247387 4.624159 11.200977 11.322674 3.803129 2.967405 5.593232 0.000000 2.815602 3.382605 4.006684 4.653997 9.109161 7.272295 2.443958 11.254755 6.642461 7.314722 2.185095 2.822602 3.516399 4.267918 4.967904 4.690192 6.390570 1.100930 6.055913 6.966362 7.392348 8.399377 8.795568 9.206281 2.918252 9.880692 10.622492 4.372023 11.197568 11.536913 2.591845 3.738055 4.938789 1.795509 0.000000 3.458659 2.675593 3.428633 5.197117 8.482138 7.388111 4.005558 10.746851 5.839120 6.416182 2.171318 2.852294 2.798158 4.302561 4.700582 4.138313 6.112020 1.104398 5.412538 6.483118 7.289646 7.897901 8.605687 8.845036 4.167547 9.790087 10.232238 5.591338 11.042875 11.248016 3.184232 2.489457 4.802647 1.781323 1.800899 0.000000 4.274630 0.987799 4.972009 4.228194 8.438894 6.079543 4.377304 10.334308 6.458451 7.315629 2.938687 2.032626 3.677077 3.189388 4.107124 4.261998 5.420629 3.038085 5.611443 6.206849 6.253317 7.584732 7.640383 8.187919 4.751927 8.613104 9.583281 6.168575 9.933700 10.371707 2.241356 3.370271 3.099061 4.092220 3.192503 2.573560 0.000000 2.184450 4.730501 0.995875 4.862410 6.002014 6.489008 4.379703 8.343534 3.393556 3.871731 2.547591 3.957839 1.992043 4.377133 3.761930 2.716244 4.670822 3.171456 3.297470 4.479246 5.975556 5.670784 6.952108 6.812288 3.437434 8.262891 8.057148 3.943506 9.300713 9.220128 4.620777 2.855664 5.370345 2.744353 3.973077 3.847486 5.353381 0.000000 3.955137 4.319379 5.818672 1.004672 6.534068 1.929501 4.334108 7.613704 6.080771 7.229978 4.223406 3.295676 4.766176 1.986920 2.667824 3.958886 2.944903 5.578504 4.774337 4.294989 2.721378 5.300248 4.129562 5.191935 3.967425 4.741556 6.505460 4.230344 6.143822 6.903169 3.387473 5.474211 2.281423 6.305288 5.648085 6.094517 4.934382 5.546888 0.000000 7.747988 7.682922 8.727080 5.321471 5.846732 2.528722 8.636918 5.306312 7.380331 8.412458 7.975440 7.151720 7.819292 5.604238 5.273546 6.429736 4.137009 9.472656 6.258967 4.904182 2.690558 4.696726 2.156767 3.445609 8.052978 1.093891 3.934742 7.906537 2.198528 3.453276 7.546165 8.377506 5.364589 10.093783 9.786270 9.820941 8.453621 8.579942 4.360312 0.000000 8.253619 8.797509 7.442623 7.836510 1.603889 6.121659 10.283087 1.037275 4.644865 4.969232 8.411150 8.498442 7.285263 7.389237 5.993947 5.943857 4.758713 9.777706 4.626246 3.693570 4.890317 2.276979 3.868268 2.440694 9.264310 4.645298 1.951085 9.115272 4.397019 3.255839 9.413814 7.674538 7.607303 9.897231 10.590082 10.013658 9.783546 7.532663 7.413573 5.718045 0.000000 2.799630 5.797538 5.178403 2.970269 7.471034 4.883318 3.007676 8.908531 6.382832 7.279642 4.130709 4.327398 4.911412 4.005065 4.269971 4.706647 4.823199 5.118786 5.481456 5.552740 5.151134 6.569631 6.269833 6.869981 2.120332 7.044987 8.096535 1.105394 8.238132 8.710234 4.188726 5.949832 4.967978 5.352880 5.015229 6.099079 6.278332 4.395790 3.425590 6.898581 8.524889 0.000000 2.524879 6.221943 4.376102 4.274346 7.540161 6.217569 3.284093 9.279638 5.991676 6.669303 4.032483 4.832859 4.617324 4.883799 4.846414 4.757927 5.514182 4.735604 5.423388 5.865739 6.190267 6.892490 7.215023 7.504109 2.171938 8.177470 8.698920 1.101601 9.276673 9.516222 4.849410 5.674736 5.968363 4.592811 4.762238 5.798065 6.695110 3.432296 4.875233 8.217731 8.738321 1.786355 0.000000 3.316067 6.540386 5.726379 4.314702 9.005275 6.587807 2.651868 10.584668 7.541333 8.309358 4.655803 5.094190 5.685296 5.251050 5.692253 5.904140 6.460521 5.144238 6.801232 7.117353 6.901211 8.198026 8.055443 8.611087 2.148597 8.835574 9.838186 1.099937 10.027644 10.486375 4.710000 6.660460 6.218026 5.209773 4.775543 6.217972 6.811558 4.876059 4.950261 8.654132 10.140421 1.795270 1.810007 0.000000 9.834861 9.899476 10.431619 7.722676 6.168323 4.949043 10.965850 4.564019 8.517001 9.361424 10.108972 9.443862 9.699354 7.907303 7.289270 8.217667 5.939194 11.633758 7.658153 6.206833 4.690695 5.406042 3.438920 3.931684 10.254472 2.181228 3.436578 9.957654 1.094860 2.163052 9.945592 10.224636 7.701845 12.151317 12.055928 11.962095 10.731129 10.309078 6.796963 2.532367 5.367516 8.952311 10.091617 10.725794 0.000000 10.223002 10.504669 10.204228 8.759490 4.905618 6.206869 11.788469 2.609767 7.773555 8.362827 10.483263 10.123825 9.727137 8.690740 7.681185 8.232300 6.235098 11.988283 7.276725 5.915551 5.439354 4.671202 3.940803 3.453516 10.900349 3.459270 2.168222 10.585066 2.188764 1.093672 10.826609 10.198184 8.638825 12.331029 12.596931 12.279913 11.432623 10.157855 7.984767 4.374209 3.616224 9.704845 10.466070 11.468818 2.519907 0.000000 0.2878767 0.1041092 0.0875743 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= 316 316 316 317 317 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 118048 LenC2= 18634 LenP2D= 57732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.00D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 316 317 317 317 317 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1480.54483061123 -1478.90679307291 1.638037538325 -1480.35980791740 -1.453014844498 -1474.86445622684 5.495351690562 -1481.05984620201 -6.195389975166 -1481.05705162850 0.002794573506 -1481.15414484174 -0.097093213235 -1481.15756879072 -0.003423948979 -1481.15886019715 -0.001291406430 -1481.15924699856 -0.000386801411 -1481.15932454073 -0.000077542169 -1481.15933945939 -0.000014918664 -1481.15953315280 -0.000193693411 -1481.15954851334 -0.000015360542 -1481.15952492277 0.000023590573 -1481.15955146470 -0.000026541928 -1481.15955320184 -0.000001737139 -1481.15955324842 -0.000000046585 -1481.15955325089 -0.000000002468 -1481.15955325126 -0.000000000370 -1481.15955325121 0.000000000055 -1481.15955325121 -0.000000000005 -1481.15955325 22 1.476046392270e+03 -9.469496231950e+03 3.510189378529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27878801e-01 -3.48939687e-02 2.05664135e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016052604 -0.011863125 0.011835916 -0.003497775 -0.006217381 -0.026209901 -0.006593347 -0.024671231 0.013648895 0.002601447 0.022719032 0.021240883 0.026531157 -0.078978296 0.020701281 -0.032383708 0.079852532 -0.011545175 -0.046884664 0.043172340 -0.023072760 0.002412495 -0.040950394 0.008535311 -0.000998192 0.105190346 -0.020402570 0.002234796 -0.112174889 0.021948145 0.002892781 0.001558784 -0.009125754 0.002918696 0.005031493 -0.001555460 -0.000853569 0.002633465 -0.018316181 -0.003986907 0.003385013 -0.001499532 0.001042671 -0.000232626 -0.003703279 -0.004067176 -0.004032720 -0.002129238 -0.000568471 0.010485348 -0.003071786 -0.014336822 -0.002964733 -0.004260942 -0.002086950 0.012053305 -0.002271150 0.019728839 -0.013012149 0.007146796 0.031052054 -0.075528672 0.011187229 -0.031621777 0.064840409 -0.018676260 -0.017768742 -0.006608492 -0.001853271 -0.004655910 0.006170938 -0.002643331 0.033396358 -0.031448193 0.022607382 0.011300158 0.017592806 -0.000878177 0.009843237 0.008677402 0.000057794 0.002320606 0.005284661 0.021010743 -0.004216920 0.019653781 -0.004539360 0.001815595 -0.012982574 0.002804380 0.009446806 -0.007994338 -0.000210439 -0.000630296 0.008141434 0.005552230 -0.005468169 -0.007036419 0.003457984 0.001981797 -0.002985007 0.001896350 0.001270558 0.001403745 -0.000250381 0.002682300 -0.001273808 -0.002909400 -0.004942784 0.000910929 -0.003554973 0.000879478 0.004069225 -0.000917514 0.000867615 -0.001719361 -0.002311243 -0.002235568 -0.001013718 -0.000176735 0.004800094 0.019437464 -0.002972178 -0.001020297 0.000983870 -0.001673663 -0.000533340 -0.000767153 -0.003120684 -0.001929437 0.001879914 -0.000456385 0.001720145 0.000697638 0.000117492 0.001488535 -0.001370592 0.000558913 0.112174889 0.022289872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1481.19526991783 -1481.19528503777 -0.000015119937 -1481.19528360781 0.000001429957 -1481.19528516690 -0.000001559093 -1481.19528518907 -0.000000022167 -1481.19528521661 -0.000000027539 -1481.19528522087 -0.000000004265 -1481.19528522113 -0.000000000257 -1481.19528522121 -0.000000000078 -1481.19528522120 0.000000000009 -1481.19528522 10 1.474483941397e+03 -9.437829248969e+03 3.495204832857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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C H H H H H H H H H H H H H H H H -0.333876 -0.458187 -0.439422 -0.462846 -0.330915 -0.256376 -0.246507 -0.390903 0.042784 0.052029 0.300926 -0.276909 -0.224623 -0.196135 0.161459 0.056426 0.148290 -0.775127 0.003402 0.029688 -0.210782 -0.002747 0.409288 0.058875 0.343558 -0.444601 0.140418 -0.765809 -0.192015 -0.351195 0.304958 0.274360 0.248795 0.249549 0.266370 0.221861 0.360124 0.359928 0.380611 0.294600 0.391555 0.273798 0.233558 0.243418 0.242605 0.265742 0.00000 -2.57834997e-01 2.06393215e-01 -1.01442043e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6554 0.5246 -0.2578 0.8782 -168.6468 -184.0553 -161.3689 19.4021 4.4486 0.7217 2.7102 -12.6983 9.9881 19.4021 4.4486 0.7217 119.6383 29.8952 16.8871 69.9747 54.6296 -36.4469 -40.2602 5.6220 -1.9882 23.0906 -11232.6352 -3566.2748 -1187.6648 603.0444 -36.9119 -8.2590 -41.7920 -308.0736 -73.6669 -2508.5628 -1879.1294 -723.1086 -25.1795 -85.4174 -97.9516 0 -1481.1952852 7.632E-9 3.072E-5 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AuxInfo=1/0/N:28,18,29,26,30,25,23,27,24,17,15,20,16,19,21,22,14,13,12,11,10,9,7,8,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.2,23.1,25.1,26.1/rA:46OOOOO1O1O1ON2N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2s11;s3s11;s4s12;s14;s13s15;s15;s11;s9s16;s17s19;s6s17;s5s20;s21;s22s23;s1s7;s23;s8s24;s25;s26;s27s29;s12;s13;s14;s18;s18;s18;s2;s3;s4;s26;s8;s28;s28;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000215244 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H16N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.2225999999997 0 1 AuxInfo=1/0/N:28,18,29,26,30,25,23,27,24,17,15,20,16,19,21,22,14,13,12,11,10,9,7,8,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.2,23.1,25.1,26.1/rA:46OOOOO1O1O1ON2N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2s11;s3s11;s4s12;s14;s13s15;s15;s11;s9s16;s17s19;s6s17;s5s20;s21;s22s23;s1s7;s23;s8s24;s25;s26;s27s29;s12;s13;s14;s18;s18;s18;s2;s3;s4;s26;s8;s28;s28;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9398.inp" -scrdir="/scratch/" chk=000215244-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 000215244 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 16 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 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 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 (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| 0.000212 0.000049 0.184073 0.025406 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.770098e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2986.9452111270 332 784 332 107 107 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2225999999997 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8.411150 8.498442 7.285262 7.389237 5.993947 5.943856 4.758713 9.777706 4.626246 3.693569 4.890317 2.276979 3.868268 2.440694 9.264310 4.645298 1.951086 9.115272 4.397019 3.255840 9.413815 7.674538 7.607303 9.897231 10.590081 10.013658 9.783545 7.532663 7.413572 5.718046 0.000000 2.799631 5.797539 5.178403 2.970269 7.471034 4.883318 3.007676 8.908531 6.382832 7.279643 4.130709 4.327398 4.911412 4.005065 4.269971 4.706647 4.823200 5.118786 5.481457 5.552741 5.151134 6.569631 6.269833 6.869981 2.120332 7.044987 8.096536 1.105395 8.238132 8.710234 4.188726 5.949832 4.967978 5.352880 5.015229 6.099080 6.278332 4.395791 3.425590 6.898581 8.524889 0.000000 2.524880 6.221943 4.376102 4.274346 7.540161 6.217569 3.284092 9.279638 5.991675 6.669303 4.032483 4.832859 4.617323 4.883799 4.846414 4.757927 5.514183 4.735604 5.423388 5.865739 6.190267 6.892490 7.215023 7.504110 2.171938 8.177470 8.698921 1.101600 9.276673 9.516222 4.849410 5.674736 5.968363 4.592811 4.762237 5.798065 6.695109 3.432296 4.875232 8.217731 8.738321 1.786355 0.000000 3.316068 6.540387 5.726380 4.314702 9.005275 6.587807 2.651868 10.584668 7.541332 8.309358 4.655803 5.094190 5.685296 5.251050 5.692253 5.904141 6.460522 5.144239 6.801232 7.117354 6.901211 8.198026 8.055443 8.611088 2.148598 8.835573 9.838187 1.099937 10.027644 10.486375 4.710000 6.660460 6.218026 5.209774 4.775543 6.217972 6.811559 4.876059 4.950261 8.654133 10.140421 1.795270 1.810007 0.000000 9.834862 9.899476 10.431619 7.722676 6.168323 4.949043 10.965850 4.564019 8.517001 9.361424 10.108973 9.443861 9.699354 7.907303 7.289271 8.217667 5.939194 11.633759 7.658154 6.206833 4.690696 5.406043 3.438920 3.931683 10.254472 2.181229 3.436578 9.957654 1.094860 2.163052 9.945593 10.224636 7.701846 12.151317 12.055928 11.962096 10.731129 10.309078 6.796963 2.532367 5.367516 8.952311 10.091617 10.725794 0.000000 10.223002 10.504669 10.204229 8.759490 4.905618 6.206869 11.788470 2.609767 7.773555 8.362827 10.483263 10.123825 9.727137 8.690740 7.681186 8.232300 6.235098 11.988284 7.276726 5.915551 5.439355 4.671203 3.940804 3.453516 10.900349 3.459270 2.168222 10.585066 2.188764 1.093672 10.826609 10.198184 8.638825 12.331030 12.596931 12.279914 11.432623 10.157856 7.984766 4.374209 3.616224 9.704845 10.466070 11.468818 2.519907 0.000000 C20H16N2O8 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 0 396.2225999999997 AuxInfo=1/0/N:28,18,29,26,30,25,23,27,24,17,15,20,16,19,21,22,14,13,12,11,10,9,7,8,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.2,23.1,25.1,26.1/rA:46OOOOO1O1O1ON2N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2s11;s3s11;s4s12;s14;s13s15;s15;s11;s9s16;s17s19;s6s17;s5s20;s21;s22s23;s1s7;s23;s8s24;s25;s26;s27s29;s12;s13;s14;s18;s18;s18;s2;s3;s4;s26;s8;s28;s28;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2878767 0.1041092 0.0875743 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 118048 LenC2= 18634 LenP2D= 57732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.00D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 316 317 317 317 317 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1480.57918053588 -1478.78434690847 1.794833627408 -1480.16392869106 -1.379581782589 -1474.77224199369 5.391686697365 -1481.02564653924 -6.253404545550 -1481.03429722429 -0.008650685050 -1481.16510554252 -0.130808318225 -1481.18201966741 -0.016914124896 -1481.19400802586 -0.011988358452 -1481.19469478179 -0.000686755921 -1481.19503044846 -0.000335666674 -1481.19507802737 -0.000047578912 -1481.19524934656 -0.000171319190 -1481.19526362987 -0.000014283308 -1481.19522928427 0.000034345604 -1481.19526714669 -0.000037862425 -1481.19527082143 -0.000003674741 -1481.19527088990 -0.000000068467 -1481.19527089376 -0.000000003862 -1481.19527089421 -0.000000000447 -1481.19527089430 -0.000000000095 -1481.19527089434 -0.000000000041 -1481.19527089 22 1.474484034130e+03 -9.437829460421e+03 3.495204944269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 939524096 MDV= 939297451 LenX= 939297451 LenY= 939186786 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523300 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= 700000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 1.99D+03 3.34D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.21D+03 4.45D+00. 138 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 6.66D+00 2.30D-01. 138 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 4.72D-03 5.48D-03. 121 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 1.11D-06 6.07D-05. 23 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.70D-10 9.33D-07. 2 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 4.45D-14 1.47D-08. 1 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 2.66D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 699 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.289 23.173 324.121 -24.495 12.595 155.821 841.189 -11.2121041 .582 -84.073 99.035 270.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10922S 2017-11-24T06:02:33.000+01:00 -18.81506 -18.79376 -18.78369 -18.78358 -18.78232 -18.77852 -18.76759 -18.75565 -14.19039 -14.15166 -10.04090 -10.01572 -10.01336 -10.00612 -9.99757 -9.99252 -9.98396 -9.97298 -9.96862 -9.95360 -9.95027 -9.94750 -9.94458 -9.94429 -9.93866 -9.93830 -9.93307 -9.93102 -9.90948 -9.89931 -1.08406 -1.01360 -0.99170 -0.96655 -0.95914 -0.95853 -0.95139 -0.93510 -0.92416 -0.86578 -0.81261 -0.79616 -0.76543 -0.73998 -0.70816 -0.70353 -0.69035 -0.68284 -0.65920 -0.64658 -0.61969 -0.59543 -0.59134 -0.57603 -0.55351 -0.54013 -0.51076 -0.50473 -0.49814 -0.48623 -0.48408 -0.48174 -0.47548 -0.46067 -0.45308 -0.44301 -0.44130 -0.43978 -0.43229 -0.42734 -0.42332 -0.41907 -0.41297 -0.41196 -0.40736 -0.40193 -0.39851 -0.38801 -0.38365 -0.37708 -0.37693 -0.36757 -0.36498 -0.36087 -0.35517 -0.34935 -0.34861 -0.34395 -0.33537 -0.33334 -0.31959 -0.31393 -0.31160 -0.30946 -0.29742 -0.29026 -0.27536 -0.26158 -0.25170 -0.24373 -0.24193 -0.24023 -0.23257 -0.23154 -0.22936 -0.22133 -0.21759 -0.16117 -0.14635 -0.11301 -0.08253 -0.05318 -0.04533 -0.02448 -0.00182 0.01191 0.03567 0.04812 0.05724 0.07184 0.08051 0.08115 0.09585 0.09966 0.10308 0.10647 0.11087 0.11404 0.11695 0.12441 0.12810 0.13229 0.13699 0.13880 0.14520 0.14643 0.14995 0.15655 0.16121 0.16390 0.17160 0.17587 0.18166 0.18628 0.18927 0.19241 0.19679 0.19916 0.20975 0.21304 0.21519 0.22093 0.22674 0.23027 0.24087 0.24410 0.25046 0.25579 0.25699 0.25827 0.26281 0.26391 0.27075 0.28033 0.28470 0.28636 0.28887 0.29706 0.30148 0.30731 0.30918 0.32690 0.32987 0.33385 0.33677 0.34160 0.34505 0.34890 0.35335 0.35859 0.36242 0.36613 0.36973 0.37757 0.37893 0.38459 0.38527 0.39663 0.39875 0.40173 0.40444 0.41203 0.41452 0.42062 0.43503 0.44590 0.45258 0.45809 0.46243 0.47223 0.47962 0.48900 0.49076 0.49405 0.49682 0.50247 0.50902 0.52173 0.52294 0.52810 0.53427 0.54610 0.55300 0.56074 0.56864 0.56915 0.57946 0.58656 0.60463 0.60948 0.62309 0.63630 0.64123 0.64375 0.66596 0.66968 0.67528 0.68812 0.69476 0.70176 0.70422 0.72276 0.72957 0.73176 0.74971 0.75932 0.77099 0.79790 0.79839 0.81511 0.82040 0.83409 0.85339 0.85882 0.86743 0.87219 0.87867 0.88305 0.89298 0.90180 0.91538 0.92197 0.92854 0.93508 0.95348 0.95920 0.96886 0.97607 0.98450 0.99422 1.00105 1.02260 1.04288 1.04692 1.06011 1.06051 1.06749 1.08281 1.08581 1.09157 1.09854 1.10410 1.12189 1.13444 1.14329 1.15175 1.15757 1.17899 1.18663 1.19952 1.20522 1.21254 1.23353 1.23546 1.24617 1.25245 1.27716 1.30037 1.30506 1.34737 1.36218 1.43615 1.46115 1.46696 1.64349 1.66676 1.70773 1.73325 1.75354 1.75956 1.77279 1.80628 22.23558 22.37442 22.43531 22.48744 22.52470 22.54008 22.56371 22.57922 22.58963 22.61209 22.62903 22.63390 22.64445 22.66560 22.68115 22.69497 22.71735 22.76170 22.78494 22.82112 31.23305 31.47675 41.50699 41.51414 41.51525 41.52490 41.53314 41.54285 41.54876 41.56504 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 O O O O O 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 H H H H H H H H H H H H H H H H -0.333917 -0.458209 -0.439450 -0.462875 -0.330888 -0.256382 -0.246495 -0.390908 0.042754 0.052040 0.300890 -0.276729 -0.224626 -0.195958 0.161180 0.056601 0.148394 -0.775199 0.003549 0.029696 -0.210834 -0.002860 0.409250 0.058889 0.343515 -0.444584 0.140449 -0.765796 -0.192024 -0.351176 0.304891 0.274329 0.248760 0.249536 0.266392 0.221873 0.360121 0.359928 0.380624 0.294584 0.391554 0.273817 0.233540 0.243410 0.242606 0.265738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O 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 -0.333917 -0.098088 -0.079522 -0.082251 -0.330888 -0.256382 -0.246495 0.000646 0.042754 0.052040 0.300890 0.028162 0.049703 0.052802 0.161180 0.056601 0.148394 -0.037399 0.003549 0.029696 -0.210834 -0.002860 0.409250 0.058889 0.343515 -0.150000 0.140449 -0.015029 0.050583 -0.085438 0.00000 2.61418976e-01 -2.05173961e-01 -9.48942277e-02 4.14289016e+02 2.31727675e+01 3.24120614e+02 -2.44948443e+01 1.25947566e+01 1.55820883e+02 -31.9265 -4.0035 -0.0002 0.0004 0.0006 1.4148 7.5791 27.8981 45.1361 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.4079 27.7437 45.0824 62.4531 67.4483 82.3948 88.1241 107.0683 111.2777 113.7293 118.6203 127.6669 134.8152 143.5891 177.5538 197.0767 199.1496 202.6101 223.6044 235.8013 242.2305 261.0495 265.5565 279.1379 298.9230 311.3195 322.7824 353.5595 370.2815 384.8844 392.7321 405.2352 435.0995 450.7709 452.4036 457.0433 477.8966 499.3762 508.9503 512.7776 523.3693 533.1361 545.3299 560.1339 572.3267 592.1303 618.6411 637.7869 653.3076 669.2710 692.9478 707.4808 713.3947 728.8253 748.9495 784.1260 797.5654 801.7625 835.0980 854.9279 867.2710 888.7593 902.0563 932.7274 942.3476 944.3852 951.3177 968.0856 983.1449 994.9781 996.8463 998.8380 1025.1058 1039.4175 1042.5317 1070.9953 1084.6103 1143.6541 1149.7475 1173.1731 1181.3444 1191.3749 1195.2550 1199.6550 1219.6993 1249.6477 1255.8536 1268.2563 1280.2852 1298.3013 1305.4899 1341.7161 1345.7270 1350.5068 1354.6714 1376.8857 1380.4466 1389.1043 1392.3333 1410.1719 1413.9897 1440.2931 1449.8686 1451.4645 1456.1675 1457.0802 1472.9533 1476.6008 1490.2536 1521.5288 1534.7623 1566.6466 1578.6258 1622.0904 1662.8601 2079.2885 2748.0454 2975.8063 3000.7229 3006.2460 3046.0386 3059.1118 3094.3842 3101.0305 3120.2501 3140.8302 3147.2607 3167.5995 3180.5923 3325.8790 3494.3750 3606.4027 1.6523 5.9881 4.7211 5.8841 7.7953 3.3108 5.9588 5.9930 2.4061 1.7235 4.7015 7.0588 7.0203 5.7226 7.5888 2.4142 6.3833 1.8077 5.9494 5.7155 5.2343 7.3929 3.2934 4.6655 4.9325 7.9720 3.9340 5.2423 10.4152 8.0319 9.3601 6.2514 6.5384 5.0974 4.8263 6.7312 6.4585 8.8039 1.8867 2.4586 6.1915 4.9788 3.5522 3.1902 5.3186 6.7248 6.0165 5.8048 4.0078 1.3809 4.8547 4.1169 3.9440 6.5353 8.1129 6.2611 4.8406 2.0099 4.1580 4.6431 4.7232 3.5683 5.4221 1.4231 2.9136 1.1260 5.6549 5.6009 4.1303 2.7140 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