Gaussian 09 GINC-KIMIK2072 CBGUSER 000232636 EM64L-G09RevD.01 20-Dec-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 300.2261999999998 0 1 AuxInfo=1/0/N:13,18,23,24,19,21,20,22,14,16,15,17,7,8,5,6,11,12,10,9,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,23.1/rA:48OO1NNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1;s2s3s9;s9;s9;s4;s11;s12;s11;s12;s1;s14;s15;s16;s17;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1065.inp" -scrdir="/scratch/" chk=000232636.chk nprocshared=4 mem=3GB #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 000232636 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 9 18 10 5 6 10 7 8 13 7 25 26 8 27 28 29 30 31 32 10 11 12 14 16 15 17 33 34 35 19 36 20 37 21 38 22 39 40 41 42 23 43 24 44 23 45 24 46 47 48 1.4521 1.4448 1.2272 1.4834 1.4909 1.3882 1.5001 1.5005 1.493 1.5438 1.1154 1.1144 1.5409 1.1159 1.1139 1.1108 1.1119 1.1118 1.1109 1.5612 1.5232 1.5239 1.4073 1.3984 1.4026 1.4012 1.1022 1.0996 1.1024 1.3944 1.0915 1.397 1.0908 1.4001 1.096 1.3976 1.0919 1.0943 1.0959 1.0953 1.4003 1.088 1.3991 1.089 1.396 1.0887 1.3983 1.0886 1.088 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 7 7 8 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 1 1 1 10 10 11 2 2 3 9 9 14 9 9 15 4 4 4 33 33 34 11 11 19 12 12 20 11 11 21 12 12 22 1 1 1 40 40 41 14 14 23 15 15 24 16 16 23 17 17 24 19 19 21 20 20 22 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 6 10 10 8 13 13 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 10 11 12 11 12 12 3 9 9 14 16 16 15 17 17 33 34 35 34 35 35 19 36 36 20 37 37 21 38 38 22 39 39 40 41 42 41 42 42 23 43 43 24 44 44 23 45 45 24 46 46 21 47 47 22 48 48 115.1963 112.9089 126.8266 119.0418 110.1802 110.3629 110.3886 110.9671 107.9251 111.0649 109.9326 109.3212 107.5577 110.8239 109.8596 107.9541 110.2172 110.2269 107.6793 109.7849 113.2278 107.9664 109.9281 108.8051 106.9886 109.2728 108.082 113.2971 109.0365 110.0475 106.9909 107.8104 109.722 105.0489 115.4186 110.3548 107.9933 118.6521 121.9819 119.2211 117.3361 123.2514 119.3346 119.4582 120.4694 120.05 108.9578 115.173 108.8892 108.3996 106.7647 108.3361 120.4279 119.3048 120.2671 119.7789 120.2514 119.9689 120.092 120.5492 119.3506 119.8753 119.6773 120.4473 110.0956 102.2255 111.1765 111.3616 110.7862 110.9181 120.0168 119.9841 119.9983 120.2208 119.7718 120.0072 120.3987 119.4837 120.1176 120.147 119.8229 120.0296 119.7224 120.0466 120.2307 119.9249 120.0067 120.068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 9 9 9 6 6 6 10 10 10 5 5 5 10 10 10 5 5 6 6 8 8 8 13 13 13 7 7 7 13 13 13 7 7 7 8 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 1 1 11 11 12 12 1 1 10 10 12 12 1 1 10 10 11 11 9 9 16 16 9 9 14 14 9 9 17 17 9 9 15 15 11 11 36 36 12 12 37 37 11 11 38 38 12 12 39 39 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 10 11 12 40 41 42 7 25 26 7 25 26 8 27 28 8 27 28 2 9 2 9 5 29 30 5 29 30 6 31 32 6 31 32 33 34 35 33 34 35 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 2 3 2 3 2 3 14 16 14 16 14 16 15 17 15 17 15 17 19 36 19 36 21 38 21 38 20 37 20 37 22 39 22 39 23 43 23 43 24 44 24 44 23 45 23 45 24 46 24 46 21 47 21 47 22 48 22 48 19 47 19 47 20 48 20 48 62.0364 -64.412 179.7268 -67.9238 173.6427 55.237 53.6551 -66.8537 175.478 -113.4673 126.0238 8.3556 -54.4161 -176.4546 66.3864 113.8099 -8.2286 -125.3876 171.455 -12.8316 5.0356 -179.251 59.9002 -63.3679 178.3756 -177.9371 58.7949 -59.4617 -60.4501 -178.9823 62.6398 177.4023 58.8702 -59.5077 60.8449 -61.1748 176.9411 -177.1151 60.8652 -61.0189 -55.7476 69.439 -173.7034 63.5644 -171.249 -54.3914 -178.5838 -53.3972 63.4603 56.9255 174.8608 -68.0761 178.7547 -63.3099 53.7532 -62.5213 55.414 172.4771 -129.2045 55.2306 -6.1724 178.2627 116.5865 -58.9784 -34.532 148.7049 -156.5455 26.6915 79.4493 -97.3138 -162.9632 18.7601 -47.014 134.7093 79.9889 -98.2878 -177.8992 1.9494 -1.0042 178.8444 177.6699 -3.375 0.9684 179.9235 -178.8272 0.8695 -0.5431 179.1536 178.9009 -1.0235 0.6344 -179.29 0.464 -179.8651 -179.3832 0.2877 0.129 179.9903 -179.5686 0.2927 -0.3999 179.6007 -179.3675 0.6331 -0.3113 179.9371 179.6125 -0.1392 0.1153 179.9303 -179.5556 0.2594 0.1936 179.9894 -179.6674 0.1284 -0.1483 -179.963 179.8511 0.0365 -0.1022 -179.8979 179.6489 -0.1468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16480 LenP2D= 51881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.06D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00448 0.00466 0.00495 0.00628 0.00736 0.00820 0.00991 0.01166 0.01437 0.01468 0.01733 0.01986 0.02067 0.02073 0.02085 0.02091 0.02098 0.02103 0.02104 0.02107 0.02110 0.02114 0.02116 0.02117 0.02120 0.02125 0.02133 0.02195 0.02612 0.02833 0.04008 0.04479 0.04573 0.04958 0.05324 0.05542 0.05998 0.06085 0.06236 0.06856 0.07261 0.07805 0.08672 0.08838 0.08875 0.08941 0.09052 0.09131 0.09794 0.10000 0.10084 0.10697 0.12690 0.14740 0.15367 0.15750 0.15969 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16028 0.16142 0.16320 0.16648 0.17681 0.20100 0.21690 0.21935 0.21980 0.22002 0.22017 0.22922 0.23551 0.23851 0.24016 0.24876 0.25185 0.26329 0.27092 0.27182 0.28506 0.29288 0.30583 0.30920 0.31803 0.32001 0.32023 0.32113 0.32203 0.32338 0.32408 0.32425 0.32529 0.32890 0.32946 0.33422 0.33460 0.33653 0.33665 0.33946 0.34150 0.34285 0.34357 0.34642 0.34686 0.34722 0.34939 0.34959 0.34979 0.35014 0.35043 0.35076 0.38087 0.40556 0.40762 0.41477 0.41680 0.42150 0.44078 0.45105 0.45402 0.45757 0.45847 0.45915 0.45999 0.46161 0.48810 0.50843 0.57923 0.83743 RFO step: Lambda=-1.67778108D-07. 1 2 3 0.00143816 0.00000119 0.00000000 0.00000084 0.00000062 0.00000062 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.80872 2.78203 2.40626 2.79899 2.80253 2.62352 2.79800 2.79998 2.78805 2.91453 2.09428 2.07051 2.90862 2.08082 2.09414 2.11984 2.09002 2.09006 2.11959 2.97980 2.93128 2.91758 2.68130 2.67906 2.67644 2.67597 2.08760 2.11590 2.08774 2.66705 2.07003 2.66785 2.07245 2.66960 2.06246 2.66902 2.06680 2.09302 2.08144 2.08919 2.67074 2.07129 2.67246 2.07085 2.67068 2.07112 2.67239 2.07132 2.07108 2.07068 1.99342 1.96847 2.24183 2.07269 1.93236 1.96398 1.96396 1.92234 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0.00022 0.00034 0.00025 -0.00079 0.00030 -0.00074 0.00001 -0.00102 -0.00180 -0.00156 -0.00187 -0.00163 -0.00151 -0.00127 -0.00156 -0.00157 -0.00151 -0.00152 -0.00161 -0.00163 0.00020 0.00045 0.00001 0.00027 -0.00031 -0.00052 -0.00004 -0.00025 -0.00020 -0.00028 -0.00018 -0.00026 0.00011 0.00005 0.00010 0.00004 0.00004 -0.00003 -0.00022 -0.00029 0.00019 0.00007 0.00027 0.00015 0.00001 -0.00004 0.00023 0.00018 -0.00004 -0.00004 0.00002 0.00002 -0.00006 -0.00004 0.00000 0.00003 -0.00012 -0.00012 -0.00001 -0.00001 0.00004 0.00001 0.00009 0.00007 0.00005 0.00005 0.00005 0.00005 2.80827 2.78202 2.40641 2.79904 2.80270 2.62325 2.79795 2.79993 2.78793 2.91456 2.09429 2.07050 2.90868 2.08082 2.09411 2.11982 2.08999 2.09004 2.11954 2.97970 2.93140 2.91787 2.68152 2.67895 2.67647 2.67591 2.08760 2.11593 2.08772 2.66692 2.07003 2.66782 2.07245 2.66965 2.06243 2.66905 2.06678 2.09298 2.08145 2.08916 2.67084 2.07128 2.67246 2.07084 2.67054 2.07113 2.67233 2.07131 2.07106 2.07067 1.99341 1.96839 2.24183 2.07274 1.93226 1.96389 1.96395 1.92226 1.89504 1.92683 1.90545 1.90961 1.90438 1.92886 1.88437 1.89576 1.94138 1.90371 1.90913 1.93913 1.94883 1.89815 1.89867 1.89792 1.87958 1.92754 1.89865 1.95030 1.90419 1.90207 1.88003 1.88638 1.92112 1.85619 1.98345 1.94789 1.86486 2.10733 2.12193 2.05339 2.05835 2.14891 2.07039 2.09570 2.10479 2.08103 1.91417 1.97737 1.91389 1.88531 1.88541 1.88526 2.11098 2.07692 2.09527 2.10241 2.09368 2.08708 2.10083 2.09464 2.08736 2.09895 2.07869 2.10549 1.94077 1.83593 1.94377 1.91550 1.90572 1.92130 2.09676 2.08882 2.09758 2.09827 2.08890 2.09601 2.10638 2.08295 2.09384 2.10135 2.08789 2.09394 2.08086 2.10131 2.10101 2.08434 2.09908 2.09976 0.98137 -1.19406 3.07516 -1.14427 3.06646 0.98551 0.94959 -1.13594 3.06030 -2.21555 1.98210 -0.10484 -0.96145 -3.08831 1.12634 2.20118 0.07432 -1.99422 3.11287 0.00559 -0.05349 3.12241 1.01183 -1.11130 3.10023 -3.05684 1.10321 -0.96844 -1.01358 -3.10296 1.10680 3.05513 0.96574 -1.10768 1.00666 -1.10123 3.07434 -3.07906 1.09624 -1.01137 -0.96607 1.18609 -3.05461 1.11312 -3.01790 -0.97541 -3.08706 -0.93490 1.10759 0.97852 3.06456 -1.17018 3.07144 -1.12571 0.92273 -1.10447 0.98157 3.03002 -2.08516 1.02182 0.05258 -3.12363 2.16287 -1.01333 -0.47667 2.77953 -2.59513 0.66107 1.53181 -1.49518 -2.77385 0.43002 -0.72043 2.48344 1.45765 -1.62166 -3.05279 0.08252 -0.02052 3.11480 3.04371 -0.12659 0.01747 3.13035 -3.08591 0.04990 -0.00575 3.13006 3.08728 -0.06607 0.00745 3.13729 0.01093 -3.13827 -3.12432 0.00966 0.00171 -3.14133 -3.13411 0.00602 -0.00496 3.13356 -3.11796 0.02056 -0.00515 3.13974 -3.13481 0.01009 0.00198 3.13893 -3.13197 0.00498 0.00067 3.14082 -3.13946 0.00069 -0.00493 3.14130 3.13975 0.00280 0.00105 -3.13911 3.13933 -0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000017 0.006796 0.001438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.163967e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 9 18 10 5 6 10 7 8 13 7 25 26 8 27 28 29 30 31 32 10 11 12 14 16 15 17 33 34 35 19 36 20 37 21 38 22 39 40 41 42 23 43 24 44 23 45 24 46 47 48 1.4863 1.4722 1.2733 1.4812 1.483 1.3883 1.4806 1.4817 1.4754 1.5423 1.1082 1.0957 1.5392 1.1011 1.1082 1.1218 1.106 1.106 1.1216 1.5768 1.5512 1.5439 1.4189 1.4177 1.4163 1.4161 1.1047 1.1197 1.1048 1.4113 1.0954 1.4118 1.0967 1.4127 1.0914 1.4124 1.0937 1.1076 1.1014 1.1056 1.4133 1.0961 1.4142 1.0958 1.4133 1.096 1.4142 1.0961 1.096 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 5 5 6 7 7 8 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 1 1 1 10 10 11 2 2 3 9 9 14 9 9 15 4 4 4 33 33 34 11 11 19 12 12 20 11 11 21 12 12 22 1 1 1 40 40 41 14 14 23 15 15 24 16 16 23 17 17 24 19 19 21 20 20 22 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 6 10 10 8 13 13 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 10 11 12 11 12 12 3 9 9 14 16 16 15 17 17 33 34 35 34 35 35 19 36 36 20 37 37 21 38 38 22 39 39 40 41 42 41 42 42 23 43 43 24 44 44 23 45 45 24 46 46 21 47 47 22 48 48 114.2145 112.785 128.4472 118.7561 110.7159 112.5276 112.5264 110.1423 108.5858 110.3964 109.1746 109.4079 109.1073 110.522 107.9675 108.6264 111.2299 109.0775 109.3698 111.1163 111.6549 108.7651 108.7792 108.7383 107.6858 110.4472 108.7918 111.7374 109.1019 108.9767 107.7136 108.0815 110.074 106.3335 113.6362 111.6215 106.8563 120.7477 121.579 117.645 117.9673 123.0907 118.626 120.0853 120.5846 119.2352 109.6758 113.2877 109.6617 108.0247 108.0194 108.0212 120.9488 119.0012 120.0489 120.4593 119.9611 119.5788 120.3716 120.0258 119.5826 120.2599 119.0991 120.6375 111.2097 105.1837 111.3752 109.746 109.1789 110.0874 120.1369 119.6805 120.1812 120.2215 119.6836 120.0948 120.6814 119.3526 119.9658 120.3984 119.6288 119.9725 119.2257 120.3929 120.3809 119.4244 120.2695 120.306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 18 9 9 9 6 6 6 10 10 10 5 5 5 10 10 10 5 5 6 6 8 8 8 13 13 13 7 7 7 13 13 13 7 7 7 8 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 1 1 11 11 12 12 1 1 10 10 12 12 1 1 10 10 11 11 9 9 16 16 9 9 14 14 9 9 17 17 9 9 15 15 11 11 36 36 12 12 37 37 11 11 38 38 12 12 39 39 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 10 11 12 40 41 42 7 25 26 7 25 26 8 27 28 8 27 28 2 9 2 9 5 29 30 5 29 30 6 31 32 6 31 32 33 34 35 33 34 35 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 2 3 2 3 2 3 14 16 14 16 14 16 15 17 15 17 15 17 19 36 19 36 21 38 21 38 20 37 20 37 22 39 22 39 23 43 23 43 24 44 24 44 23 45 23 45 24 46 24 46 21 47 21 47 22 48 22 48 19 47 19 47 20 48 20 56.1942 -68.4407 176.1676 -65.5112 175.7495 56.515 54.3952 -65.1051 175.3253 -126.8805 113.6192 -5.9504 -55.0823 -176.9433 64.5513 126.0573 4.1963 -114.3091 178.2959 0.2027 -3.0457 178.8611 57.9423 -63.7012 177.6062 -175.167 63.1895 -55.5031 -58.0462 -177.7676 63.4384 175.0624 55.341 -63.453 57.6681 -63.1067 176.1331 -176.4144 62.8108 -57.9495 -55.3284 67.9793 -175.0083 63.8134 -172.8789 -55.8665 -176.8488 -53.5412 63.4713 56.054 175.5882 -67.0514 175.973 -64.4927 52.8676 -63.3072 56.227 173.5873 -119.4851 58.5913 2.9955 -178.9281 123.9226 -58.001 -27.2081 159.3446 -148.5827 37.97 87.8529 -85.5944 -158.8406 24.7285 -41.1914 142.3777 83.6096 -92.8213 -174.9232 4.7024 -1.1764 178.4492 174.4095 -7.2234 1.0031 179.3702 -176.7983 2.8747 -0.3193 179.3537 176.8821 -3.788 0.4211 179.751 0.624 -179.808 -178.9978 0.5702 0.0874 -179.9894 -179.5869 0.3364 -0.285 179.5422 -178.6593 1.1679 -0.293 179.8964 -179.6125 0.5769 0.1172 179.8496 -179.4486 0.2838 0.0454 179.963 -179.8775 0.0401 -0.2848 179.9828 179.8891 0.1566 0.0571 -179.8604 179.8671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 AuxInfo=1/0/N:13,18,23,24,19,21,20,22,14,16,15,17,7,8,5,6,11,12,10,9,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,23.1/rA:48OO1NNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1;s2s3s9;s9;s9;s4;s11;s12;s11;s12;s1;s14;s15;s16;s17;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.444581 0.000000 2.944099 2.250911 0.000000 4.818073 4.757611 2.894643 0.000000 2.882942 3.648424 1.483396 2.490281 0.000000 4.341379 2.711814 1.490878 2.480367 2.478902 0.000000 3.585580 4.499398 2.494546 1.500109 1.543814 2.908936 0.000000 4.819014 3.774847 2.496071 1.500530 2.914615 1.540880 2.460683 0.000000 1.452128 2.443960 2.545691 5.124962 3.057768 3.920145 4.160797 4.816000 0.000000 2.435782 1.227167 1.388171 4.133652 2.568277 2.481753 3.579587 3.509458 1.561242 0.000000 2.433438 2.887388 3.880748 6.486389 4.565361 5.087477 5.572969 5.992918 1.523194 2.607503 0.000000 2.362236 3.459866 3.064687 5.618078 3.212689 4.461866 4.605753 5.537857 1.523923 2.532776 2.465065 0.000000 5.826799 5.976245 4.295269 1.493038 3.820527 3.812941 2.457270 2.457999 6.348785 5.422506 7.644174 6.951357 0.000000 2.772839 4.244537 5.007473 7.400013 5.411492 6.308306 6.304482 7.071112 2.503873 3.853424 1.407313 3.157639 8.451258 0.000000 3.666752 3.585823 3.424389 6.102796 3.834596 4.546480 5.351519 5.875298 2.528262 2.965835 3.190658 1.402631 7.542632 4.088368 0.000000 3.700905 2.726055 4.404750 7.116180 5.408624 5.328948 6.437414 6.358342 2.571316 3.028463 1.398438 3.394345 8.304714 2.421670 3.614852 0.000000 2.652852 4.760092 3.993715 6.097743 3.622801 5.438922 4.874033 6.327574 2.539929 3.715216 3.373198 1.401198 7.323911 3.542311 2.428799 4.513502 0.000000 1.444787 3.625520 3.464173 4.842356 3.574838 4.577375 3.754049 4.699650 2.445900 2.927769 2.967912 3.713284 5.582455 3.200459 4.919900 4.023960 4.085286 0.000000 4.137924 5.162354 6.263182 8.697055 6.776045 7.479988 7.649158 8.260913 3.800150 5.013070 2.431602 4.391696 9.720599 1.394429 5.112624 2.798765 4.765143 4.347912 0.000000 4.763928 4.938437 4.530771 6.955389 4.666471 5.567819 6.201239 6.899060 3.814067 4.301799 4.424352 2.421839 8.400857 5.102163 1.396990 4.845156 2.798134 6.118499 6.036261 0.000000 4.810067 4.011432 5.796201 8.460925 6.776952 6.679183 7.762393 7.663977 3.845969 4.413541 2.424719 4.565840 9.597469 2.790005 4.744131 1.400089 5.525704 4.985862 2.418283 5.822028 0.000000 4.039000 5.845224 4.973745 6.950272 4.494147 6.315218 5.794897 7.286535 3.822866 4.847917 4.558928 2.422307 8.204877 4.679226 2.799771 5.547543 1.397599 5.472742 5.747818 2.421653 6.474663 0.000000 4.989295 5.070322 6.598114 9.171741 7.368861 7.642207 8.296638 8.524194 4.328791 5.242129 2.807681 4.976994 10.242521 2.420497 5.392191 2.426359 5.635361 5.123737 1.400282 6.357464 1.396028 6.566319 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5.028775 6.138846 5.303590 7.198770 4.837035 6.456351 6.210683 7.526602 4.384265 5.198596 5.015407 2.841563 8.494321 5.509678 2.450087 5.526602 2.452763 6.485033 6.405655 1.414204 6.415868 1.414167 6.822252 0.000000 3.950466 4.295856 2.113861 2.771218 1.108243 2.750584 2.174787 3.322781 3.724836 3.236980 5.223927 3.368784 4.109190 6.201675 3.436539 5.898508 3.906350 4.831753 7.540223 4.017284 7.291386 4.422990 8.021896 4.478616 0.000000 2.321659 3.989786 2.127323 3.432012 1.095665 3.415250 2.168461 3.879722 2.576637 2.729129 4.107371 2.457031 4.618144 4.808091 3.260890 5.122719 2.731438 3.350582 6.204626 4.074924 6.449536 3.662651 6.918734 4.248060 1.795448 0.000000 4.703347 2.239937 2.102225 3.442884 3.400128 1.101122 3.873638 2.192931 4.070719 2.497737 4.965896 4.830011 4.640196 6.237835 4.779295 5.014444 6.054257 4.688309 7.304017 5.959698 6.291334 7.021937 7.333624 6.988690 3.740833 4.215403 0.000000 5.092282 3.468406 2.115953 2.751281 2.747021 1.108169 3.300671 2.170731 4.487813 3.148130 5.688491 4.703057 4.091269 6.958966 4.419118 5.876260 5.767023 5.476701 8.145446 5.288250 7.241805 6.454967 8.275307 6.253183 2.563197 3.753250 1.802753 0.000000 3.349318 4.600101 2.789088 2.162519 2.179678 3.336015 1.121774 2.752732 4.104991 3.680802 5.491810 4.684530 2.777291 6.099745 5.505041 6.493386 5.012558 3.324347 7.471443 6.457546 7.795616 6.041493 8.231346 6.698753 3.093733 2.456230 4.127031 4.019571 0.000000 4.354654 5.652235 3.424799 2.114020 2.167453 3.878004 1.105989 3.389630 4.924022 4.587796 6.450413 4.952339 2.665591 7.106315 5.540746 7.429604 5.056566 4.801006 8.516368 6.149760 8.787136 5.715058 9.276913 6.233271 2.465186 2.512614 4.911908 4.094832 1.798726 0.000000 5.986927 4.615736 3.431797 2.115290 3.894127 2.169446 3.389687 1.106011 5.868774 4.479423 7.053038 6.492651 2.665699 8.162687 6.583006 7.385369 7.421596 5.819526 9.369966 7.565124 8.701734 8.303197 9.616855 8.374286 4.122940 4.920380 2.551697 2.468760 3.761990 4.212498 0.000000 4.644401 3.816693 2.789302 2.164364 3.342156 2.179432 2.752009 1.121639 4.803863 3.592096 5.924986 5.721595 2.781474 6.860645 6.165695 6.456567 6.574995 4.205068 8.070971 7.319262 7.730845 7.665670 8.462800 8.002900 4.033201 4.125469 2.483204 3.092728 2.592082 3.762618 1.798953 0.000000 6.381579 6.943784 4.886011 2.120058 4.097713 4.596564 2.694640 3.410144 6.908615 6.172287 8.385010 7.154215 1.104711 9.134360 7.588313 9.221889 7.433512 6.426975 10.518829 8.239029 10.595046 8.094483 11.191818 8.480524 4.248497 4.772581 5.527488 4.740071 3.120294 2.425240 3.664045 3.795441 0.000000 5.912466 6.254247 4.599557 2.176375 4.243696 4.236138 2.798663 2.796999 6.524980 5.683319 7.849114 7.152492 1.119685 8.556303 7.736911 8.657696 7.587955 5.561331 9.874436 8.645728 9.962931 8.510916 10.521812 9.007211 4.768866 4.901417 4.925296 4.753643 2.651113 3.097859 3.093221 2.653147 1.799877 0.000000 6.922127 6.611864 4.888535 2.119937 4.607816 4.091729 3.409004 2.697278 7.216297 6.139493 8.590125 7.659596 1.104786 9.503768 7.933293 9.208174 8.233303 6.777696 10.824667 8.723504 10.566688 8.995097 11.314936 9.228908 4.761414 5.511511 4.804275 4.233804 3.792774 3.662065 2.427454 3.128323 1.787740 1.799898 0.000000 2.392242 4.705135 5.096624 7.343541 5.309402 6.464167 6.163831 7.165010 2.710555 4.137251 2.172614 3.342915 8.390400 1.095412 4.571968 3.429652 3.313267 2.874343 2.177178 5.513080 3.907247 4.524815 3.440394 5.499981 6.077764 4.488940 6.553929 7.149387 5.685807 6.658870 8.210341 6.816807 8.746202 8.210128 9.291303 0.000000 4.125815 3.142443 3.169055 5.785005 3.746163 4.004013 5.255311 5.440487 2.765584 2.688522 3.318481 2.181768 7.254388 4.557324 1.096694 3.234277 3.439473 5.159543 5.476007 2.173553 4.432171 3.916236 5.431551 3.440323 3.626562 3.729928 4.112930 3.909108 5.683947 5.860171 6.147318 5.861954 7.677272 7.708717 7.771426 5.039678 0.000000 4.200990 2.285326 4.047106 6.895632 5.168618 4.761615 6.419500 6.097070 2.836431 2.780550 2.179337 3.454724 8.258314 3.433110 3.328869 1.091405 4.726562 4.626269 3.915431 4.536171 2.170066 5.641883 3.439139 5.570366 5.542916 5.093226 4.304811 5.157713 6.424060 7.277767 6.782945 6.075769 8.921386 8.402433 8.755293 4.336908 2.703412 0.000000 2.362563 5.224376 4.432865 6.246634 3.915752 5.906849 4.882908 6.567272 2.759919 4.123505 3.473976 2.169749 7.322529 3.387188 3.430862 4.724110 1.093703 3.725414 4.591147 3.917299 5.646224 2.182983 5.602622 3.446725 4.373252 2.853542 6.421889 6.282307 4.783426 5.001128 7.639150 6.584259 7.382524 7.419113 8.286682 2.780160 4.338635 5.220215 0.000000 2.138666 3.072733 2.896221 4.277179 3.430263 3.730532 3.544788 3.828066 2.811784 2.595085 3.581455 4.158328 5.098384 4.077085 5.166250 4.526429 4.800396 1.107580 5.272054 6.455497 5.626002 6.165887 5.950395 6.887335 4.509498 3.338730 3.837323 4.750753 2.779365 4.423324 4.813501 3.150308 5.743413 4.727696 5.878170 3.887560 5.164691 4.684858 4.473453 0.000000 2.056682 4.592380 4.223776 5.355057 4.247854 5.299879 4.267364 5.298689 3.385215 3.911160 3.972352 4.480893 5.991380 3.854850 5.775356 5.222140 4.604433 1.101449 5.016429 6.899893 6.128610 5.954068 6.051340 6.981993 5.321269 3.725277 5.561758 6.224730 3.350704 4.806567 6.336051 4.658107 6.387019 5.514358 6.933458 3.218491 6.077273 5.691786 3.896582 1.806722 0.000000 2.139158 3.539438 4.116863 6.001309 4.684462 5.152787 5.115760 5.536196 2.744349 3.258261 2.716631 4.164001 6.876117 2.697270 5.303005 3.747850 4.673661 1.105551 3.698397 6.577611 4.520308 6.081613 4.508686 6.913508 5.697325 4.268355 5.083767 6.105051 4.383828 5.880532 6.505093 4.893363 7.457562 6.492183 7.677659 2.549187 5.389243 4.295097 4.213959 1.803748 1.808835 0.000000 4.803462 6.136603 7.183129 9.650979 7.637180 8.430023 8.571857 9.269635 4.718754 5.983228 3.450771 5.270523 10.730621 2.173766 6.159073 3.920240 5.323592 4.983397 1.096079 6.973439 3.435352 6.249119 2.180905 7.019011 8.341673 6.886967 8.279400 9.105449 8.081005 9.131954 10.242891 8.858298 11.167446 10.508334 11.571667 2.502618 6.465105 5.011490 4.977968 5.905453 5.345428 4.219306 0.000000 5.836849 5.627294 5.137920 7.207617 5.111656 5.925979 6.600231 7.243785 4.738126 5.011228 5.264312 3.444296 8.621302 6.169729 2.173984 5.259251 3.919468 7.138998 6.962214 1.095846 6.165751 3.437897 6.967019 2.180606 4.556962 4.943429 6.269311 5.492119 7.238866 6.845989 7.893224 7.862511 8.778723 9.255940 9.142560 6.495125 2.495794 4.910969 5.013107 7.289796 7.880946 7.470675 7.793675 0.000000 5.908819 4.547053 6.468298 9.305648 7.525297 7.197214 8.747544 8.465032 4.778539 5.127945 3.443378 5.319133 10.621442 3.907902 5.272071 2.171355 6.278942 6.164324 3.433845 6.195932 1.095989 7.072904 2.178492 7.042077 7.941415 7.280112 6.634866 7.626688 8.610832 9.580918 9.132876 8.300097 11.297040 10.656840 11.139844 5.003187 4.838841 2.488813 6.639243 6.460750 7.117527 5.461230 4.345383 6.495758 0.000000 4.766725 7.018597 6.014395 7.598739 5.250697 7.361899 6.322273 8.140346 4.744156 5.918983 5.370096 3.442672 8.694628 5.367079 3.915659 6.292319 2.174153 6.193765 6.291060 3.437311 7.092660 1.096093 7.102726 2.179463 5.183554 4.332574 7.991724 7.386680 6.570073 6.140189 9.119839 8.431119 8.537173 9.032271 9.600761 4.954428 5.012318 6.645450 2.511670 6.830818 6.363568 6.682822 6.611508 4.346698 7.932254 0.000000 6.154020 6.087657 7.729942 10.479108 8.533387 8.735346 9.647054 9.816993 5.492736 6.368592 3.946604 6.041993 11.693779 3.442985 6.444206 3.448888 6.538946 6.317187 2.183078 7.264932 2.182924 7.350237 1.095969 7.688636 9.106368 8.007413 8.323374 9.309950 9.302258 10.367328 10.640166 9.484751 12.276035 11.571373 12.376801 4.348538 6.397907 4.343052 6.569989 6.957427 6.997098 5.443170 2.518817 7.802695 2.514978 7.944645 0.000000 6.089706 7.180884 6.295394 8.017338 5.747584 7.375132 7.064536 8.427825 5.479892 6.260373 6.065182 3.937319 9.275167 6.499628 3.443797 6.510807 3.446138 7.553557 7.309904 2.182404 7.315543 2.182761 7.693116 1.095756 5.266001 5.195203 7.937031 7.068785 7.617575 6.977903 9.232094 8.968530 9.177586 9.848862 9.985325 6.474423 4.345198 6.535196 4.354066 7.960696 8.007223 7.990922 7.865501 2.516033 7.881693 2.514700 8.494085 0.000000 0.3634951 0.1735940 0.1455785 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= 277 277 278 278 278 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16429 LenP2D= 51564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.57D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 277 277 277 277 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.67196016513 -1034.67918383178 -0.007223666646 -1034.90578836660 -0.226604534826 -1034.26098105491 0.644807311689 -1035.00901344232 -0.748032387403 -1035.05904846592 -0.050035023599 -1035.06219755702 -0.003149091103 -1035.06227636390 -0.000078806879 -1035.06230592072 -0.000029556818 -1035.06231047903 -0.000004558317 -1035.06232839193 -0.000017912899 -1035.06233568633 -0.000007294396 -1035.06233361415 0.000002072175 -1035.06233592599 -0.000002311835 -1035.06233600559 -0.000000079598 -1035.06233600682 -0.000000001233 -1035.06233600703 -0.000000000207 -1035.06233600706 -0.000000000030 -1035.06233600707 -0.000000000018 -1035.06233601 19 1.030650681886e+03 -6.695767402963e+03 2.487527755533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. -7.54990957e-01 3.77830814e-02 -7.84827112e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 1 1 1 1 1 1 1 1 0.001222795 -0.007886089 -0.012525927 0.018557076 0.045611526 0.044364603 -0.006794946 0.000300435 -0.012697842 0.003747889 0.014839184 -0.010373773 0.003605958 -0.012330563 -0.003900410 0.004328991 0.000636988 0.008761857 -0.007958737 -0.009589424 0.007545819 -0.007009041 -0.011385989 0.004603770 -0.007838778 -0.004202221 -0.000926484 -0.017446885 -0.033475197 -0.021566485 -0.005904868 0.001856452 0.001326436 -0.001701539 0.004441951 0.002772901 -0.005409028 -0.013901849 0.009395237 -0.003115052 -0.003884518 -0.006451497 -0.000030925 0.003015423 0.004601018 -0.002003199 0.002073166 0.017350684 0.000709604 0.002327519 -0.009565735 -0.000204171 -0.003032005 -0.007394600 0.005292138 -0.000907800 -0.006518287 0.000867492 -0.002514133 0.009608824 0.002605272 0.002555395 0.006452912 0.000638677 -0.005191970 -0.006449322 0.010675767 0.003829530 -0.000302944 0.000706350 -0.011256241 0.001447494 -0.000779373 0.004971488 -0.002031135 -0.007032485 0.005484240 0.008574556 -0.000589148 -0.005918650 -0.008299205 -0.000190749 0.002983805 -0.004068508 0.001414594 0.005091913 -0.000044653 0.001387789 0.001476808 0.002612039 0.001973479 -0.001773673 -0.001686987 0.003110349 0.002008272 -0.004136871 0.000016414 -0.001113839 -0.002146619 0.006288138 0.007628247 -0.004384629 -0.000692096 0.001609191 0.001536533 -0.001066059 -0.000719106 -0.002136960 -0.000240914 0.002472388 0.002786337 0.002499814 -0.000611048 -0.004714704 -0.000966215 0.000792042 -0.000234888 -0.005538601 0.007778603 0.002194230 -0.002152217 0.007422724 -0.004288101 0.004158374 0.005589283 -0.000201533 0.003118635 -0.000696817 -0.004397932 0.000213408 -0.001840350 0.004346477 0.001826094 0.001909973 0.004100336 0.000101684 -0.003132256 -0.003951358 0.005347528 0.001826544 0.000202315 0.000250719 -0.005169354 0.000813010 0.045611526 0.008447747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1035.07633719101 -1035.07635373329 -0.000016542287 -1035.07635329169 0.000000441601 -1035.07635386152 -0.000000569829 -1035.07635390617 -0.000000044644 -1035.07635391806 -0.000000011898 -1035.07635391857 -0.000000000502 -1035.07635391855 0.000000000018 -1035.07635391859 -0.000000000039 -1035.07635392 9 1.029814077424e+03 -6.655233773261e+03 2.467736084004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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 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 -18.775037 -18.730896 -14.032955 -13.995259 -9.998408 -9.979700 -9.935626 -9.927853 -9.926453 -9.925399 -9.924965 -9.918847 -9.915460 -9.910272 -9.906215 -9.905574 -9.905015 -9.904697 -9.901251 -9.897443 -9.897127 -9.895342 -9.894929 -9.891851 -0.953429 -0.934059 -0.867612 -0.830296 -0.781352 -0.766174 -0.717715 -0.699710 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80.072887 80.072195 105.841201 105.841130 1.029814077424D+03 PT12495.800S 2017-12-20T01:49:34.000+01:00 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 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 H H H H H H H H -0.312954 -0.255103 -0.144075 -0.066489 -0.382926 -0.383567 -0.393746 -0.377215 -0.022238 0.140081 0.368155 0.396055 -0.623535 -0.366555 -0.367179 -0.375029 -0.398296 -0.537834 -0.256127 -0.245329 -0.261646 -0.237949 -0.245132 -0.248332 0.223579 0.282342 0.252040 0.225503 0.202512 0.219474 0.216269 0.201697 0.227256 0.197384 0.227240 0.253391 0.242329 0.288700 0.278885 0.217941 0.224025 0.244937 0.227146 0.228879 0.227680 0.228320 0.229385 0.230051 0.00000 -9.97970 -9.93563 -9.92785 -9.92645 -9.92540 -9.92496 -9.91885 -9.91546 -9.91027 -9.90622 -9.90557 -9.90501 -9.90470 -9.90125 -9.89744 -9.89713 -9.89534 -9.89493 -9.89185 -0.95343 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6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13239 0.85933 0.93969 0.94370 1.32629 1.04495 1.03392 0.47222 0.25674 0.29997 1.13250 0.85918 0.96920 0.86902 1.28419 1.03114 1.06611 0.43131 0.29958 0.32653 1.15921 0.83101 0.81857 0.71900 0.95827 1.05863 1.05325 0.06344 0.23263 0.24545 1.15941 0.83091 0.83390 0.73171 0.92507 1.06532 1.02008 0.07183 0.23105 0.18639 1.17428 0.81412 0.73237 0.65918 0.91119 0.84903 0.88863 0.08401 0.11494 0.13846 1.17428 0.81416 0.73101 0.64434 0.85353 0.92964 0.86559 0.06286 0.17719 0.12740 1.17434 0.81415 0.73116 0.63892 0.85537 0.91252 0.86270 0.09031 0.18376 0.12724 1.17434 0.81419 0.73247 0.62404 0.89370 0.85223 0.88463 0.12668 0.13403 0.13900 1.17447 0.81358 0.72668 0.71268 0.88415 0.90236 0.72444 0.07870 0.00098 -0.00350 1.17454 0.81395 0.78028 0.31993 0.85499 0.80934 0.81204 0.05963 0.11432 0.13952 1.17439 0.81377 0.74714 0.45615 0.86836 0.78739 0.92539 -0.13531 0.17821 -0.18581 1.17439 0.81381 0.74938 0.44598 0.77848 0.87573 0.92910 0.22116 -0.16871 -0.19467 1.17429 0.81432 0.73487 0.68362 0.84055 0.92593 0.90983 0.12483 0.20943 0.19546 1.17437 0.81402 0.74969 0.55710 0.91258 0.77250 0.93332 0.00905 0.23391 0.21620 1.17436 0.81400 0.75026 0.55400 0.76887 0.92887 0.92403 0.22738 0.03740 0.16926 1.17438 0.81398 0.75415 0.56380 0.92390 0.75716 0.93195 0.02568 0.20850 0.19099 1.17436 0.81402 0.75013 0.55596 0.75770 0.91721 0.94383 0.22944 0.01253 0.22895 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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 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 H H H H H H H H -0.309210 -0.268764 -0.139468 -0.055660 -0.366218 -0.379997 -0.390474 -0.375309 -0.014548 0.121461 0.370318 0.375358 -0.613141 -0.372740 -0.348415 -0.344496 -0.384147 -0.540907 -0.248515 -0.250314 -0.255455 -0.229817 -0.244043 -0.244973 0.227337 0.280901 0.259096 0.223746 0.191434 0.219960 0.217517 0.190134 0.225065 0.188373 0.225009 0.252255 0.236482 0.258710 0.270488 0.225176 0.224207 0.246745 0.221998 0.225767 0.222467 0.223780 0.225609 0.227222 0.00000 -9.49857451e-01 -2.67921995e-01 -6.79255281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4143 -0.6810 -1.7265 3.0452 -131.9305 -139.9628 -133.5740 -4.3002 0.9424 -4.6930 3.2253 -4.8070 1.5818 -4.3002 0.9424 -4.6930 29.8125 -61.5532 2.4961 -1.6711 49.5259 -11.2774 19.7446 -9.9564 -9.9363 -1.4487 -6387.3065 -2667.0975 -1202.6774 237.2234 4.6156 142.3539 -12.2347 -64.1963 -0.8702 -1634.1934 -1270.6489 -637.5548 68.7646 -26.5521 78.8515 0 -1035.0763539 4.644E-9 3.7E-5 2.3979129,-3.5739196,1.1760066,-3.1970934,0.7006379,-3.4891454 C01 [X(C20H24N2O2)] -0.9498575 -0.267922 -0.6792553 @ 0.000034684 0.000035235 0.000127300 0.000007351 0.000071638 0.000028929 0.000082696 0.000071055 -0.000024660 -0.000016604 -0.000015386 0.000014920 -0.000004440 -0.000035121 0.000012275 -0.000041833 0.000001869 0.000053073 -0.000002417 0.000042360 -0.000020842 -0.000000308 0.000006679 -0.000075726 -0.000053749 0.000083459 -0.000170549 -0.000089958 -0.000202512 -0.000019225 -0.000025403 0.000027972 0.000142892 0.000009591 -0.000052414 -0.000015010 0.000049660 -0.000017388 0.000008602 0.000062884 -0.000007852 -0.000052797 0.000004546 -0.000000031 0.000019871 0.000001339 -0.000002326 -0.000003475 -0.000002703 0.000019836 0.000006779 -0.000006154 0.000032935 -0.000011180 -0.000049351 -0.000010461 -0.000036638 -0.000006427 0.000009991 0.000007307 0.000052685 0.000006272 -0.000049929 0.000002071 -0.000022105 0.000017059 -0.000009276 0.000018153 0.000061995 0.000011942 0.000001252 -0.000012619 0.000010501 -0.000000350 0.000012045 0.000005839 -0.000003041 -0.000005010 0.000007203 0.000010327 -0.000008939 0.000005893 -0.000007004 -0.000019739 -0.000003089 -0.000014676 0.000001216 -0.000011112 0.000001035 0.000004684 -0.000009779 -0.000010699 -0.000002004 -0.000009213 -0.000014558 0.000016256 0.000002360 -0.000012784 -0.000008827 -0.000014932 -0.000008197 -0.000003366 0.000003441 -0.000003877 -0.000000193 -0.000006577 0.000006211 0.000000324 0.000009674 0.000004759 -0.000001744 -0.000009280 0.000010368 -0.000018373 0.000004700 -0.000008069 0.000012757 0.000005430 -0.000025365 -0.000005293 0.000006008 0.000002857 -0.000005661 -0.000005342 -0.000014813 -0.000005163 -0.000000525 0.000006327 0.000006819 0.000000782 -0.000001894 -0.000001459 -0.000010088 0.000006892 0.000006205 0.000005091 0.000004337 0.000003952 -0.000005831 0.000005889 0.000006546 0.000008019 0.000003215 0.000006613 300.2261999999998 AuxInfo=1/0/N:13,18,23,24,19,21,20,22,14,16,15,17,7,8,5,6,11,12,10,9,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,23.1/rA:48OO1NNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1;s2s3s9;s9;s9;s4;s11;s12;s11;s12;s1;s14;s15;s16;s17;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000232636 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:13,18,23,24,19,21,20,22,14,16,15,17,7,8,5,6,11,12,10,9,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,23.1/rA:48OO1NNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1;s2s3s9;s9;s9;s4;s11;s12;s11;s12;s1;s14;s15;s16;s17;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2060.inp" -scrdir="/scratch/" chk=000232636-Freq.chk nprocshared=4 mem=3GB #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 000232636 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000317 0.000092 0.088580 0.025000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.332094e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2122.6072363754 288 672 288 87 87 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:13,18,23,24,19,21,20,22,14,16,15,17,7,8,5,6,11,12,10,9,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,23.1/rA:48OO1NNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1;s2s3s9;s9;s9;s4;s11;s12;s11;s12;s1;s14;s15;s16;s17;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.463909 0.000000 2.982024 2.314381 0.000000 4.960737 4.892190 2.888317 0.000000 3.035210 3.720794 1.481163 2.493265 0.000000 4.374459 2.761181 1.483035 2.481504 2.468728 0.000000 3.779747 4.644512 2.479076 1.480638 1.542303 2.889876 0.000000 4.904219 3.925409 2.483725 1.481688 2.903383 1.539173 2.437164 0.000000 1.486312 2.492135 2.538761 5.173279 3.050135 3.911667 4.228134 4.875535 0.000000 2.479994 1.273337 1.388305 4.202348 2.584266 2.471394 3.665658 3.586551 1.576843 0.000000 2.489559 2.885953 3.886974 6.608040 4.589931 5.088129 5.727527 6.124247 1.551168 2.617986 0.000000 2.425593 3.589572 3.079824 5.541604 3.096878 4.463307 4.512518 5.527434 1.543918 2.581517 2.485700 0.000000 6.016647 6.166915 4.293123 1.475372 3.821334 3.812309 2.458230 2.459087 6.450117 5.538718 7.861587 6.881621 0.000000 2.800467 4.187360 5.019750 7.538160 5.494393 6.302311 6.494522 7.176802 2.546307 3.855197 1.418883 3.273120 8.684039 0.000000 3.733031 3.764000 3.379016 5.864747 3.556202 4.475514 5.093977 5.765889 2.565526 2.997294 3.257400 1.416312 7.297071 4.269465 0.000000 3.808126 2.831316 4.440849 7.289249 5.406528 5.375999 6.623848 6.594489 2.610983 3.088430 1.417695 3.318618 8.607066 2.439366 3.542037 0.000000 2.749042 4.904515 4.113432 6.137483 3.670232 5.546653 4.893445 6.403947 2.571719 3.816067 3.351876 1.416064 7.347232 3.607143 2.443403 4.386696 0.000000 1.472188 3.516936 3.441195 5.064366 3.773743 4.542208 4.082399 4.788248 2.484229 2.909316 3.060310 3.786795 5.913874 3.233985 4.984214 4.226532 4.213483 0.000000 4.199573 5.127318 6.296529 8.885313 6.868753 7.498841 7.886607 8.427738 3.859377 5.039665 2.462684 4.478614 10.033414 1.411344 5.272671 2.824217 4.773128 4.453074 0.000000 4.856519 5.147319 4.547889 6.699504 4.416893 5.553678 5.915843 6.797813 3.867341 4.370991 4.477685 2.454835 8.097156 5.291673 1.411764 4.718088 2.823643 6.214632 6.183724 0.000000 4.926489 4.093807 5.844244 8.675054 6.797274 6.738676 7.992782 7.937931 3.898818 4.478447 2.455764 4.507834 9.967185 2.811941 4.698866 1.412691 5.382356 5.217186 2.438265 5.696347 0.000000 4.147416 6.030706 5.115315 6.937334 4.506813 6.446208 5.741930 7.344898 3.870480 4.966988 4.546790 2.452710 8.140327 4.773911 2.819579 5.381169 1.412382 5.614980 5.764692 2.442308 6.272529 0.000000 5.093908 5.096052 6.651089 9.398268 7.437969 7.693822 8.556200 8.770219 4.397175 5.299216 2.850639 4.995325 10.621639 2.447892 5.460202 2.455707 5.555696 5.319983 1.413293 6.368417 1.413264 6.451399 0.000000 5.028774 6.138846 5.303590 7.198771 4.837035 6.456351 6.210683 7.526602 4.384265 5.198596 5.015407 2.841562 8.494322 5.509677 2.450087 5.526602 2.452762 6.485033 6.405656 1.414204 6.415868 1.414167 6.822251 0.000000 3.950466 4.295856 2.113861 2.771218 1.108243 2.750584 2.174787 3.322781 3.724835 3.236980 5.223927 3.368785 4.109190 6.201675 3.436539 5.898509 3.906349 4.831753 7.540224 4.017284 7.291385 4.422990 8.021896 4.478617 0.000000 2.321659 3.989786 2.127323 3.432012 1.095666 3.415250 2.168461 3.879722 2.576637 2.729129 4.107372 2.457032 4.618144 4.808091 3.260891 5.122719 2.731438 3.350582 6.204627 4.074925 6.449536 3.662651 6.918733 4.248060 1.795448 0.000000 4.703348 2.239938 2.102226 3.442884 3.400127 1.101122 3.873637 2.192930 4.070719 2.497736 4.965896 4.830011 4.640196 6.237836 4.779295 5.014445 6.054257 4.688310 7.304018 5.959699 6.291334 7.021938 7.333624 6.988690 3.740833 4.215403 0.000000 5.092283 3.468406 2.115953 2.751282 2.747021 1.108169 3.300672 2.170731 4.487813 3.148130 5.688491 4.703058 4.091269 6.958966 4.419119 5.876261 5.767023 5.476702 8.145446 5.288250 7.241805 6.454968 8.275307 6.253184 2.563197 3.753251 1.802752 0.000000 3.349318 4.600101 2.789089 2.162520 2.179678 3.336015 1.121774 2.752733 4.104991 3.680802 5.491810 4.684530 2.777292 6.099745 5.505041 6.493386 5.012558 3.324347 7.471443 6.457546 7.795616 6.041493 8.231346 6.698753 3.093733 2.456230 4.127031 4.019571 0.000000 4.354653 5.652235 3.424799 2.114020 2.167453 3.878003 1.105989 3.389630 4.924022 4.587796 6.450413 4.952339 2.665591 7.106315 5.540746 7.429604 5.056565 4.801006 8.516369 6.149760 8.787136 5.715058 9.276913 6.233271 2.465186 2.512614 4.911908 4.094832 1.798725 0.000000 5.986928 4.615737 3.431797 2.115289 3.894126 2.169446 3.389687 1.106011 5.868774 4.479423 7.053038 6.492652 2.665699 8.162688 6.583007 7.385369 7.421596 5.819526 9.369967 7.565124 8.701734 8.303198 9.616855 8.374286 4.122940 4.920380 2.551697 2.468761 3.761991 4.212498 0.000000 4.644402 3.816694 2.789302 2.164363 3.342155 2.179432 2.752009 1.121639 4.803863 3.592096 5.924986 5.721596 2.781474 6.860645 6.165695 6.456567 6.574995 4.205069 8.070971 7.319263 7.730845 7.665670 8.462800 8.002900 4.033201 4.125470 2.483204 3.092728 2.592083 3.762618 1.798953 0.000000 6.381579 6.943785 4.886011 2.120058 4.097713 4.596564 2.694640 3.410144 6.908615 6.172287 8.385009 7.154215 1.104711 9.134360 7.588313 9.221889 7.433511 6.426975 10.518829 8.239029 10.595045 8.094483 11.191817 8.480524 4.248496 4.772581 5.527488 4.740071 3.120293 2.425239 3.664045 3.795441 0.000000 5.912466 6.254248 4.599558 2.176375 4.243696 4.236139 2.798664 2.797000 6.524980 5.683320 7.849114 7.152493 1.119685 8.556304 7.736912 8.657696 7.587956 5.561332 9.874437 8.645729 9.962932 8.510916 10.521812 9.007212 4.768867 4.901417 4.925296 4.753643 2.651113 3.097858 3.093221 2.653147 1.799877 0.000000 6.922127 6.611864 4.888535 2.119937 4.607815 4.091728 3.409005 2.697277 7.216297 6.139493 8.590124 7.659596 1.104786 9.503768 7.933293 9.208174 8.233303 6.777696 10.824667 8.723504 10.566688 8.995097 11.314935 9.228908 4.761414 5.511511 4.804274 4.233804 3.792775 3.662065 2.427453 3.128322 1.787741 1.799898 0.000000 2.392241 4.705135 5.096624 7.343541 5.309402 6.464167 6.163831 7.165010 2.710555 4.137252 2.172615 3.342915 8.390401 1.095412 4.571968 3.429652 3.313268 2.874342 2.177179 5.513081 3.907248 4.524815 3.440394 5.499982 6.077764 4.488940 6.553929 7.149388 5.685807 6.658869 8.210341 6.816807 8.746201 8.210129 9.291302 0.000000 4.125815 3.142443 3.169055 5.785005 3.746163 4.004013 5.255311 5.440487 2.765584 2.688521 3.318480 2.181767 7.254389 4.557323 1.096694 3.234277 3.439472 5.159542 5.476007 2.173553 4.432170 3.916236 5.431550 3.440323 3.626563 3.729929 4.112931 3.909108 5.683947 5.860171 6.147319 5.861954 7.677272 7.708718 7.771426 5.039678 0.000000 4.200990 2.285326 4.047105 6.895632 5.168617 4.761614 6.419499 6.097070 2.836431 2.780550 2.179337 3.454723 8.258314 3.433110 3.328869 1.091406 4.726562 4.626269 3.915431 4.536171 2.170066 5.641883 3.439139 5.570365 5.542916 5.093226 4.304811 5.157713 6.424060 7.277767 6.782945 6.075770 8.921386 8.402433 8.755292 4.336908 2.703411 0.000000 2.362563 5.224377 4.432865 6.246635 3.915753 5.906849 4.882908 6.567272 2.759919 4.123505 3.473976 2.169749 7.322529 3.387188 3.430862 4.724110 1.093704 3.725414 4.591148 3.917299 5.646224 2.182983 5.602622 3.446725 4.373253 2.853543 6.421889 6.282308 4.783426 5.001128 7.639150 6.584259 7.382524 7.419113 8.286682 2.780160 4.338636 5.220215 0.000000 2.138667 3.072733 2.896221 4.277179 3.430263 3.730531 3.544788 3.828066 2.811784 2.595085 3.581455 4.158329 5.098385 4.077086 5.166250 4.526429 4.800396 1.107581 5.272054 6.455498 5.626002 6.165887 5.950396 6.887336 4.509498 3.338730 3.837322 4.750753 2.779365 4.423323 4.813500 3.150307 5.743413 4.727696 5.878169 3.887561 5.164691 4.684858 4.473454 0.000000 2.056682 4.592381 4.223777 5.355057 4.247855 5.299879 4.267365 5.298690 3.385215 3.911161 3.972352 4.480894 5.991381 3.854850 5.775356 5.222140 4.604434 1.101449 5.016429 6.899894 6.128610 5.954068 6.051340 6.981994 5.321269 3.725277 5.561759 6.224730 3.350705 4.806567 6.336051 4.658108 6.387019 5.514359 6.933458 3.218490 6.077273 5.691786 3.896582 1.806723 0.000000 2.139159 3.539438 4.116863 6.001309 4.684463 5.152786 5.115760 5.536196 2.744349 3.258262 2.716631 4.164002 6.876117 2.697271 5.303005 3.747850 4.673662 1.105551 3.698397 6.577612 4.520308 6.081614 4.508686 6.913508 5.697325 4.268355 5.083767 6.105051 4.383828 5.880532 6.505093 4.893363 7.457562 6.492184 7.677659 2.549187 5.389243 4.295096 4.213959 1.803749 1.808835 0.000000 4.803462 6.136602 7.183128 9.650978 7.637180 8.430023 8.571856 9.269635 4.718754 5.983228 3.450771 5.270523 10.730621 2.173765 6.159072 3.920240 5.323592 4.983397 1.096078 6.973439 3.435353 6.249119 2.180905 7.019011 8.341672 6.886967 8.279400 9.105449 8.081005 9.131954 10.242891 8.858298 11.167445 10.508334 11.571666 2.502618 6.465105 5.011490 4.977968 5.905453 5.345427 4.219305 0.000000 5.836849 5.627294 5.137920 7.207618 5.111656 5.925979 6.600231 7.243785 4.738126 5.011228 5.264312 3.444297 8.621302 6.169729 2.173985 5.259251 3.919468 7.138998 6.962214 1.095846 6.165750 3.437898 6.967019 2.180606 4.556963 4.943429 6.269311 5.492119 7.238867 6.845989 7.893224 7.862511 8.778723 9.255940 9.142560 6.495125 2.495795 4.910968 5.013107 7.289796 7.880947 7.470676 7.793675 0.000000 5.908819 4.547052 6.468297 9.305647 7.525297 7.197213 8.747543 8.465032 4.778538 5.127944 3.443377 5.319132 10.621442 3.907901 5.272070 2.171355 6.278942 6.164323 3.433845 6.195932 1.095988 7.072904 2.178491 7.042076 7.941414 7.280112 6.634866 7.626687 8.610832 9.580917 9.132876 8.300097 11.297039 10.656840 11.139843 5.003187 4.838841 2.488813 6.639242 6.460749 7.117527 5.461230 4.345383 6.495758 0.000000 4.766725 7.018597 6.014394 7.598740 5.250697 7.361898 6.322272 8.140345 4.744156 5.918983 5.370096 3.442671 8.694628 5.367078 3.915659 6.292319 2.174153 6.193764 6.291060 3.437311 7.092659 1.096093 7.102726 2.179463 5.183553 4.332574 7.991724 7.386680 6.570073 6.140189 9.119839 8.431119 8.537172 9.032271 9.600761 4.954428 5.012318 6.645449 2.511670 6.830818 6.363568 6.682822 6.611507 4.346698 7.932254 0.000000 6.154021 6.087657 7.729942 10.479109 8.533387 8.735346 9.647054 9.816993 5.492736 6.368593 3.946604 6.041993 11.693780 3.442986 6.444206 3.448888 6.538947 6.317187 2.183078 7.264933 2.182925 7.350237 1.095970 7.688636 9.106368 8.007413 8.323374 9.309950 9.302258 10.367329 10.640167 9.484752 12.276036 11.571374 12.376801 4.348539 6.397907 4.343052 6.569989 6.957428 6.997098 5.443171 2.518818 7.802696 2.514978 7.944645 0.000000 6.089706 7.180884 6.295394 8.017338 5.747584 7.375131 7.064535 8.427825 5.479892 6.260373 6.065183 3.937319 9.275167 6.499628 3.443797 6.510807 3.446138 7.553557 7.309905 2.182403 7.315543 2.182762 7.693116 1.095757 5.266001 5.195204 7.937031 7.068786 7.617575 6.977903 9.232094 8.968530 9.177585 9.848862 9.985324 6.474423 4.345199 6.535196 4.354067 7.960697 8.007223 7.990922 7.865502 2.516033 7.881693 2.514700 8.494085 0.000000 C20H24N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:13,18,23,24,19,21,20,22,14,16,15,17,7,8,5,6,11,12,10,9,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,23.1/rA:48OO1NNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1;s2s3s9;s9;s9;s4;s11;s12;s11;s12;s1;s14;s15;s16;s17;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3634951 0.1735940 0.1455785 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= 18528 NPrTT= 94104 LenC2= 16429 LenP2D= 51564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.57D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 276 277 277 278 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.69094878126 -1034.63484657611 0.056102205143 -1034.89595499518 -0.261108419067 -1034.95317994212 -0.057224946939 -1035.06783600056 -0.114656058437 -1035.07445975775 -0.006623757192 -1035.07569316535 -0.001233407601 -1035.07616935269 -0.000476187347 -1035.07618578195 -0.000016429255 -1035.07646071532 -0.000274933371 -1035.07646633059 -0.000005615271 -1035.07646362102 0.000002709570 -1035.07646756840 -0.000003947379 -1035.07646763071 -0.000000062314 -1035.07646763215 -0.000000001438 -1035.07646763239 -0.000000000238 -1035.07646763240 -0.000000000012 -1035.07646763243 -0.000000000026 -1035.07646763 18 1.029813431527e+03 -6.655233264246e+03 2.467736128712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652412 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= 790000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 3.81D+02 6.71D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 9.25D+01 2.21D+00. 144 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 5.00D-01 5.92D-02. 144 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.02D-04 6.30D-04. 91 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 2.14D-08 1.24D-05. 6 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.39D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.60D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 676 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.798 -15.194 220.321 -0.813 5.631 210.048 385.544 -43.256 392.737 1.514 31.538 451.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10441.100S 2017-12-20T02:33:30.000+01:00 -18.77504 -18.73089 -14.03298 -13.99527 -9.99841 -9.97971 -9.93563 -9.92785 -9.92646 -9.92540 -9.92497 -9.91886 -9.91546 -9.91025 -9.90623 -9.90559 -9.90503 -9.90472 -9.90127 -9.89743 -9.89712 -9.89533 -9.89491 -9.89183 -0.95343 -0.93406 -0.86763 -0.83030 -0.78136 -0.76617 -0.71772 -0.69970 -0.67527 -0.67273 -0.66750 -0.66378 -0.63799 -0.61037 -0.59285 -0.58369 -0.54848 -0.54214 -0.53679 -0.53389 -0.51284 -0.48377 -0.47237 -0.45887 -0.45268 -0.42785 -0.42497 -0.42136 -0.41725 -0.41498 -0.40263 -0.40012 -0.39692 -0.39087 -0.38815 -0.38178 -0.37512 -0.36986 -0.36289 -0.36101 -0.35627 -0.35255 -0.34583 -0.33190 -0.32675 -0.32007 -0.31707 -0.31341 -0.31081 -0.30648 -0.30464 -0.30209 -0.29552 -0.28780 -0.27365 -0.23132 -0.22919 -0.22389 -0.21478 -0.20736 -0.20432 -0.19234 -0.16984 -0.04851 -0.04022 -0.03785 -0.02214 -0.01932 0.05492 0.06739 0.07789 0.08321 0.08935 0.09323 0.09974 0.10370 0.10767 0.11272 0.11871 0.12291 0.12751 0.12881 0.13307 0.13512 0.14029 0.14056 0.14264 0.15049 0.15481 0.15630 0.16146 0.16299 0.16993 0.17862 0.18028 0.18426 0.18695 0.18869 0.19324 0.19824 0.20195 0.20750 0.21432 0.21692 0.21748 0.22242 0.22909 0.23527 0.24042 0.24250 0.24923 0.25822 0.26208 0.27221 0.27257 0.27899 0.28742 0.28903 0.29619 0.29794 0.30687 0.30911 0.31733 0.32020 0.32582 0.33451 0.33898 0.34143 0.35257 0.35493 0.35746 0.35911 0.36358 0.36555 0.37029 0.37544 0.37581 0.38133 0.38932 0.39959 0.40433 0.41148 0.41247 0.41404 0.42143 0.43038 0.43306 0.43505 0.45052 0.45539 0.45774 0.47354 0.47623 0.48087 0.48767 0.50007 0.50702 0.50920 0.51754 0.53803 0.54101 0.54321 0.56109 0.56618 0.58301 0.58623 0.59821 0.60688 0.61937 0.62632 0.62939 0.64486 0.64599 0.65872 0.66325 0.67726 0.69310 0.70321 0.71432 0.72315 0.74696 0.76060 0.78737 0.80299 0.82413 0.83846 0.84787 0.86548 0.86907 0.89014 0.89219 0.90560 0.91504 0.92426 0.93012 0.93465 0.93733 0.95334 0.96479 0.97845 0.98463 0.99954 1.01467 1.01828 1.02706 1.03704 1.05125 1.05378 1.06050 1.06961 1.08218 1.10249 1.11811 1.13232 1.13396 1.13622 1.14822 1.15482 1.17098 1.18348 1.19089 1.20548 1.22101 1.22476 1.24124 1.25729 1.27844 1.29658 1.34800 1.35679 1.37630 1.39651 1.40891 1.49477 1.52224 1.52825 1.54437 1.56534 1.76654 1.84158 22.30896 22.39830 22.49285 22.51128 22.54176 22.55099 22.56309 22.57009 22.57523 22.58294 22.60097 22.62930 22.64518 22.67805 22.68868 22.70156 22.71016 22.72848 22.77682 22.81174 31.52152 31.54693 41.57776 41.59980 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 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 H H H H H H H H -0.309117 -0.268749 -0.139957 -0.055916 -0.365275 -0.379910 -0.390578 -0.374864 -0.015390 0.121460 0.370894 0.375174 -0.613185 -0.372831 -0.348222 -0.344624 -0.384090 -0.540959 -0.248476 -0.250379 -0.255439 -0.229797 -0.244136 -0.244921 0.227189 0.280708 0.259122 0.223730 0.191449 0.219934 0.217439 0.190027 0.225088 0.188378 0.225015 0.252294 0.236534 0.258753 0.270560 0.225178 0.224223 0.246784 0.221982 0.225810 0.222453 0.223788 0.225644 0.227209 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 O O N N C C C C C C C C C C C C C C C C C C C C -0.309117 -0.268749 -0.139957 -0.055916 0.142623 0.102943 0.020805 0.032602 -0.015390 0.121460 0.370894 0.375174 0.025296 -0.120537 -0.111688 -0.085871 -0.113531 0.155225 -0.026494 -0.024570 -0.032986 -0.006010 -0.018492 -0.017712 0.00000 -9.24927437e-01 3.68755974e-01 6.66674033e-01 2.56797905e+02 -1.51939716e+01 2.20321417e+02 -8.13071904e-01 5.63084020e+00 2.10048043e+02 -2.9952 -0.0010 -0.0009 -0.0008 5.5126 9.4615 29.2538 43.8615 48.0516 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1659 43.8349 48.0337 56.0463 60.7650 66.0448 77.7334 136.9983 142.5655 147.4898 160.5483 177.1045 178.3718 214.1188 238.1174 240.5030 261.8238 276.9189 298.1254 317.7509 325.2911 351.3210 356.1827 367.2968 400.1568 403.4974 408.7073 422.9890 472.6375 475.7869 497.0975 539.8891 583.6756 615.0841 616.3866 622.6047 639.3528 670.7059 698.2589 700.2706 710.6942 747.2798 751.7607 769.1107 820.4343 835.7726 849.2045 858.2560 903.2360 911.4271 929.0995 938.4011 942.8009 969.5147 977.1707 982.5100 989.3607 991.5230 994.6697 997.6169 1002.3999 1014.3549 1029.3684 1031.2319 1043.7751 1055.0056 1069.1221 1078.3885 1080.7966 1096.8051 1124.8049 1125.7801 1145.8030 1152.2394 1158.6434 1170.9998 1172.4057 1178.7602 1187.7702 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