Gaussian 09 GINC-KIMIK2065 CBGUSER 000223228 EM64L-G09RevD.01 3-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 305.6730999999998 0 1 AuxInfo=1/0/N:13,10,9,22,18,19,6,14,15,16,17,20,21,4,7,5,11,12,23,8,1,3,2/E:(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:49ClONCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s2s5;s6;s9;s7;s8;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s1s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9342.inp" -scrdir="/scratch/" chk=000223228.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 000223228 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 35 16 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 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 8 42 4 5 7 6 24 25 8 26 27 9 28 29 11 30 31 12 32 10 33 34 13 35 36 14 15 16 17 37 38 39 18 40 19 41 20 43 21 44 22 45 22 46 23 47 23 48 49 1.7286 1.44 0.9881 1.5004 1.4959 1.4999 1.5385 1.1107 1.1123 1.5491 1.1142 1.1086 1.5328 1.1077 1.1087 1.5112 1.1171 1.1117 1.5133 1.1157 1.5355 1.1073 1.107 1.5268 1.1077 1.108 1.402 1.4035 1.4025 1.4031 1.0959 1.096 1.096 1.3983 1.0877 1.3967 1.0901 1.397 1.0951 1.3973 1.0889 1.3981 1.0889 1.3991 1.0891 1.3963 1.0894 1.3966 1.089 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 3 3 3 6 6 24 3 3 3 8 8 26 4 4 4 9 9 28 3 3 3 11 11 30 2 2 2 5 5 12 6 6 6 10 10 33 9 9 9 13 13 35 7 7 14 8 8 16 10 10 10 37 37 38 11 11 18 11 11 19 12 12 20 12 12 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 1 1 20 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 42 5 7 7 6 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 11 30 31 30 31 31 5 12 32 12 32 32 10 33 34 33 34 34 13 35 36 35 36 36 14 15 15 16 17 17 37 38 39 38 39 39 18 40 40 19 41 41 20 43 43 21 44 44 22 45 45 22 46 46 23 47 47 23 48 48 19 49 49 20 21 21 109.4231 111.4589 111.5062 111.7181 109.1032 112.9272 108.6593 110.4485 109.1589 106.4457 107.3561 110.8223 113.8194 108.1071 110.7392 105.8948 111.0823 110.1924 109.3861 110.2351 110.4288 105.3624 109.2578 108.4605 113.0165 108.7524 111.2861 105.9061 109.6945 106.1935 106.8169 110.9249 111.6997 111.2691 111.3177 110.0986 110.1782 109.6195 109.6964 105.7807 111.6876 109.9128 109.8425 109.7166 109.7053 105.8067 120.3321 119.9014 119.7638 120.4408 119.4607 120.0985 111.6974 111.6624 111.146 107.3984 107.3679 107.3318 119.9346 120.3843 119.6811 120.0469 119.5532 120.3991 120.2814 119.1016 120.6129 120.2023 120.305 119.4923 120.2568 119.7973 119.9457 120.1604 119.9043 119.9352 118.5843 120.6846 120.731 118.6262 120.7306 120.6429 119.8371 120.1043 120.0585 118.9595 118.8351 122.2053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 42 42 42 5 5 5 7 7 7 4 4 4 7 7 7 4 4 4 5 5 5 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 3 3 30 30 31 31 2 2 5 5 32 32 6 6 6 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 7 7 15 15 7 7 14 14 8 8 17 17 8 8 16 16 11 11 40 40 11 11 41 41 12 12 43 43 12 12 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 48 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 5 12 32 6 24 25 6 24 25 8 26 27 8 26 27 11 30 31 11 30 31 9 28 29 9 28 29 9 28 29 2 12 32 2 12 32 2 12 32 10 33 34 10 33 34 10 33 34 14 15 14 15 14 15 16 17 16 17 16 17 13 35 36 13 35 36 13 35 36 37 38 39 37 38 39 37 38 39 18 40 18 40 19 41 19 41 20 43 20 43 21 44 21 44 22 45 22 45 22 46 22 46 23 47 23 47 23 48 23 48 19 49 19 49 18 49 18 49 1 21 1 21 1 20 1 20 -45.1797 -165.1105 76.0483 -157.2212 79.5534 -38.3043 77.1703 -46.0551 -163.9128 93.7039 -148.4412 -29.2201 -140.8051 -22.9501 96.271 -161.0121 -42.6112 74.5009 73.523 -168.0762 -50.964 177.2438 -60.2941 55.088 -58.0669 64.3953 179.7773 58.6387 -178.8991 -63.5171 77.8127 -165.1874 -40.4274 -41.7931 75.2068 -160.0332 -157.3826 -40.3827 84.3773 179.9794 -58.2444 58.0511 57.542 179.3182 -64.3863 -58.4726 63.3036 179.5991 -120.5953 60.0049 121.1864 -58.2134 4.8982 -174.5016 18.414 -161.5464 -100.7128 79.3268 134.2841 -45.6763 179.9586 -58.021 58.0014 57.9046 179.9249 -64.0527 -57.8341 64.1862 -179.7914 60.1233 -60.1623 -179.9847 -62.0099 177.7045 57.8821 -177.8405 61.8739 -57.9486 -179.2727 0.7269 0.1279 -179.8725 179.4707 -0.8627 0.0675 179.7341 179.6962 -1.03 -0.3437 178.9301 -179.5375 0.7154 0.5019 -179.2452 -0.199 179.9789 179.8014 -0.0207 -0.193 179.7944 -179.8567 0.1306 -0.0573 179.803 -179.32 0.5403 -0.2532 179.9675 179.4959 -0.2834 0.074 -179.7943 179.8959 0.0275 0.1224 179.9908 -179.865 0.0034 -179.7547 0.3115 0.3851 -179.5487 179.9097 -0.1565 -0.3108 179.623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 294 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 49 49 49 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= 18915 NPrTT= 94088 LenC2= 15671 LenP2D= 47713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.30D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00255 0.00265 0.00297 0.00333 0.00411 0.00458 0.00549 0.00649 0.00843 0.01466 0.01504 0.01931 0.02029 0.02067 0.02081 0.02089 0.02092 0.02103 0.02107 0.02109 0.02113 0.02114 0.02119 0.02124 0.02130 0.02134 0.02136 0.02141 0.02394 0.03472 0.03483 0.03488 0.04295 0.04734 0.04759 0.04795 0.04816 0.05025 0.05239 0.05346 0.05492 0.05552 0.05688 0.05940 0.06466 0.07800 0.08319 0.08349 0.08389 0.08734 0.09348 0.10160 0.12198 0.12220 0.12244 0.12844 0.12999 0.13474 0.15458 0.15779 0.15978 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16017 0.16079 0.16412 0.16851 0.18334 0.20163 0.20731 0.21639 0.21908 0.21974 0.22001 0.22004 0.22279 0.22459 0.22756 0.23235 0.23489 0.24554 0.24785 0.24984 0.25006 0.25770 0.28226 0.28853 0.29012 0.29369 0.29890 0.30158 0.31436 0.31935 0.31944 0.32194 0.32368 0.32432 0.32502 0.32617 0.32698 0.32781 0.32818 0.32848 0.32889 0.32914 0.33030 0.33309 0.34093 0.34131 0.34142 0.34223 0.34642 0.34813 0.34915 0.34923 0.34932 0.34958 0.35037 0.35068 0.35359 0.35871 0.41661 0.41680 0.41720 0.41798 0.42492 0.45069 0.45357 0.45598 0.45678 0.45909 0.46097 0.46179 0.49494 0.50668 RFO step: Lambda=-1.13843864D-07. 1 2 3 0.00173125 0.00000148 0.00000000 0.00000084 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.45637 2.75529 1.91164 2.82300 2.81239 2.82264 2.91448 2.11129 2.08998 2.96132 2.08645 2.10373 2.92190 2.09507 2.09358 2.87998 2.08947 2.10884 2.87450 2.10492 2.92091 2.09762 2.09838 2.91758 2.09597 2.09535 2.67599 2.68071 2.67510 2.67740 2.09105 2.09077 2.08885 2.67326 2.07383 2.66641 2.07189 2.66968 2.06698 2.67068 2.07347 2.67003 2.07070 2.67510 2.07080 2.66079 2.06739 2.66054 2.06702 2.07068 1.79249 1.98139 1.96819 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-0.00079 -0.00065 -0.00087 -0.00073 -0.00075 -0.00061 0.00283 0.00267 0.00275 0.00258 0.00271 0.00254 -0.00011 -0.00008 -0.00009 -0.00008 -0.00006 -0.00006 -0.00005 -0.00002 -0.00003 0.00006 0.00003 0.00007 0.00001 -0.00003 0.00001 0.00005 0.00002 0.00005 0.00019 0.00031 0.00005 0.00017 -0.00015 -0.00018 -0.00001 -0.00004 -0.00012 -0.00031 0.00004 -0.00015 0.00009 0.00002 -0.00007 -0.00014 -0.00003 -0.00003 -0.00015 -0.00015 -0.00006 -0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00021 0.00016 0.00004 -0.00002 0.00011 0.00005 -0.00003 -0.00004 -0.00003 -0.00004 0.00008 0.00008 0.00006 0.00007 -0.00011 -0.00005 -0.00006 0.00000 0.00008 0.00002 0.00014 0.00008 3.45648 2.75549 1.91157 2.82301 2.81242 2.82264 2.91454 2.11128 2.09003 2.96129 2.08647 2.10370 2.92192 2.09507 2.09357 2.87998 2.08957 2.10883 2.87461 2.10486 2.92092 2.09762 2.09839 2.91759 2.09596 2.09535 2.67606 2.68069 2.67514 2.67737 2.09104 2.09076 2.08885 2.67330 2.07380 2.66647 2.07187 2.66970 2.06701 2.67079 2.07347 2.67005 2.07070 2.67512 2.07080 2.66083 2.06735 2.66051 2.06700 2.07068 1.79276 1.98145 1.96826 1.97066 1.97483 1.93375 1.87939 1.91730 1.89327 1.86092 1.90486 1.87939 1.97321 1.88680 1.92737 1.88969 1.96536 1.92478 1.89448 1.89904 1.91686 1.86044 1.98068 1.86612 1.93581 1.90556 1.91064 1.86050 1.87511 1.93441 1.91368 1.93659 1.90373 1.90003 1.96848 1.91245 1.91332 1.90534 1.90485 1.85598 1.97092 1.90431 1.90482 1.91215 1.91284 1.85518 2.10580 2.10387 2.07319 2.10449 2.09913 2.07901 1.93795 1.93775 1.94564 1.87826 1.88095 1.88048 2.10757 2.08551 2.09011 2.10601 2.08252 2.09466 2.10722 2.06751 2.10828 2.11088 2.09699 2.07527 2.09477 2.09302 2.09538 2.09717 2.09223 2.09378 2.07297 2.10890 2.10131 2.06844 2.11197 2.10275 2.08765 2.09788 2.09765 2.07928 2.07614 2.12773 -0.43790 -2.55631 1.62882 -2.68380 1.43725 -0.59165 1.32983 -0.83231 -2.86121 1.37897 -2.86003 -0.77335 -2.63586 -0.59168 1.49501 -2.81397 -0.71192 1.30993 1.19418 -2.98696 -0.96511 3.13563 -1.02266 1.00947 -0.97643 1.14846 -3.10259 1.05144 -3.10685 -1.07472 0.71145 2.82849 -1.36169 -1.32804 0.78901 2.88201 2.89077 -1.27537 0.81764 3.13372 -1.02319 1.00744 0.99429 3.12056 -1.13199 -1.03605 1.09023 3.12086 -2.21213 0.95688 1.99146 -1.12271 -0.03917 3.12984 0.39072 -2.78682 -1.69109 1.41456 2.49689 -0.68065 -3.14011 -1.00930 1.01101 1.01279 -3.13958 -1.11927 -1.00906 1.12175 -3.14112 1.04377 -1.04509 3.14130 -1.08263 3.11169 1.01489 -3.11186 1.08247 -1.01433 -3.10987 0.03192 0.00478 -3.13662 3.11087 -0.02870 -0.00381 3.13980 3.09491 -0.06681 -0.01115 3.11031 -3.09070 0.06102 0.01547 -3.11599 -0.00298 -3.13967 3.13841 0.00173 0.00105 3.14118 3.14061 -0.00245 -0.00155 3.13545 -3.12255 0.01445 -0.00688 -3.14082 3.12470 -0.00924 0.00014 -3.13876 3.13682 -0.00209 0.00081 3.13972 -3.13931 -0.00041 -3.13977 0.01049 0.00640 -3.12653 -3.13925 -0.00631 -0.00527 3.12767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000016 0.009148 0.001731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.479953e-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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 8 42 4 5 7 6 24 25 8 26 27 9 28 29 11 30 31 12 32 10 33 34 13 35 36 14 15 16 17 37 38 39 18 40 19 41 20 43 21 44 22 45 22 46 23 47 23 48 49 1.829 1.458 1.0116 1.4939 1.4883 1.4937 1.5423 1.1172 1.106 1.5671 1.1041 1.1132 1.5462 1.1087 1.1079 1.524 1.1057 1.1159 1.5211 1.1139 1.5457 1.11 1.1104 1.5439 1.1091 1.1088 1.4161 1.4186 1.4156 1.4168 1.1065 1.1064 1.1054 1.4146 1.0974 1.411 1.0964 1.4127 1.0938 1.4133 1.0972 1.4129 1.0958 1.4156 1.0958 1.408 1.094 1.4079 1.0938 1.0958 -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 = 0.0001|-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 = 0.0001|-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 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 8 4 4 5 3 3 3 6 6 24 3 3 3 8 8 26 4 4 4 9 9 28 3 3 3 11 11 30 2 2 2 5 5 12 6 6 6 10 10 33 9 9 9 13 13 35 7 7 14 8 8 16 10 10 10 37 37 38 11 11 18 11 11 19 12 12 20 12 12 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 1 1 20 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 42 5 7 7 6 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 11 30 31 30 31 31 5 12 32 12 32 32 10 33 34 33 34 34 13 35 36 35 36 36 14 15 15 16 17 17 37 38 39 38 39 39 18 40 40 19 41 41 20 43 43 21 44 44 22 45 45 22 46 46 23 47 47 23 48 48 19 49 49 20 21 21 102.7021 113.5255 112.7692 112.9123 113.148 110.7937 107.671 109.8609 108.4819 106.624 109.1411 107.6821 113.0499 108.0974 110.4317 108.2824 112.6179 110.2813 108.5407 108.7996 109.8256 106.5994 113.4836 106.9175 110.9141 109.181 109.4686 106.606 107.4304 110.83 109.6562 110.964 109.074 108.8581 112.7757 109.5801 109.6271 109.1704 109.1416 106.3394 112.9262 109.1062 109.138 109.5581 109.5984 106.2957 120.6572 120.5408 118.7839 120.5788 120.2711 119.1189 111.0352 111.0248 111.4757 107.6152 107.7716 107.7458 120.7559 119.4885 119.7556 120.6669 119.3184 120.0146 120.7341 118.4563 120.7996 120.9427 120.1579 118.8969 120.021 119.9216 120.0568 120.157 119.8757 119.9673 118.7755 120.8294 120.3947 118.5173 121.0058 120.4754 119.6149 120.1982 120.1868 119.1371 118.9564 121.9047 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 42 42 42 5 5 5 7 7 7 4 4 4 7 7 7 4 4 4 5 5 5 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 3 3 30 30 31 31 2 2 5 5 32 32 6 6 6 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 7 7 15 15 7 7 14 14 8 8 17 17 8 8 16 16 11 11 40 40 11 11 41 41 12 12 43 43 12 12 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 5 12 32 6 24 25 6 24 25 8 26 27 8 26 27 11 30 31 11 30 31 9 28 29 9 28 29 9 28 29 2 12 32 2 12 32 2 12 32 10 33 34 10 33 34 10 33 34 14 15 14 15 14 15 16 17 16 17 16 17 13 35 36 13 35 36 13 35 36 37 38 39 37 38 39 37 38 39 18 40 18 40 19 41 19 41 20 43 20 43 21 44 21 44 22 45 22 45 22 46 22 46 23 47 23 47 23 48 23 48 19 49 19 49 18 49 18 49 1 21 1 21 1 20 1 -25.0932 -146.4709 93.322 -153.761 82.3506 -33.8908 76.2061 -47.6822 -163.9237 79.0217 -163.864 -44.2949 -151.0172 -33.9029 85.6661 -161.1793 -40.7433 75.1067 68.4764 -171.0876 -55.2376 179.6666 -58.5882 57.8461 -55.9355 65.8097 -177.7561 60.2616 -177.9932 -61.559 40.7774 162.0711 -78.0131 -76.0736 45.2201 165.136 165.637 -73.0694 46.8465 179.5509 -58.6226 57.7277 56.9694 178.7959 -64.8538 -59.3593 62.4672 178.8175 -126.7001 54.8626 114.1525 -64.2849 -2.201 179.3616 22.2242 -159.8256 -97.0498 80.9004 142.9057 -39.1441 -179.9092 -57.8241 57.9315 58.0333 -179.8817 -64.126 -57.8122 64.2729 -179.9715 59.8 -59.8808 179.9795 -62.0309 178.2882 58.1485 -178.2994 62.0198 -58.1199 -178.1938 1.8106 0.2706 -179.7249 178.2483 -1.6343 -0.2179 179.8995 177.332 -3.8102 -0.6416 178.2162 -177.0897 3.495 0.8903 -178.525 -0.1691 -179.8878 179.8265 0.1078 0.0637 179.9787 179.9455 -0.1395 -0.0897 179.6499 -178.9207 0.8189 -0.3965 -179.9546 179.0261 -0.532 0.0101 -179.8357 179.7285 -0.1173 0.0419 179.8877 -179.873 -0.0272 -179.8894 0.6038 0.3698 -179.137 -179.8704 -0.3628 -0.3099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6730999999998 AuxInfo=1/0/N:13,10,9,22,18,19,6,14,15,16,17,20,21,4,7,5,11,12,23,8,1,3,2/E:(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:49ClONCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s2s5;s6;s9;s7;s8;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s1s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.572531 0.000000 8.133004 3.035226 0.000000 8.554066 4.187028 1.500403 0.000000 6.717194 2.444727 1.495850 2.476069 0.000000 9.856881 4.939990 2.475686 1.538476 3.780450 0.000000 9.147114 3.941765 1.499894 2.480107 2.479456 3.111512 0.000000 6.013999 1.439959 2.453529 3.269131 1.549107 4.301877 3.692743 0.000000 10.520759 6.241588 3.842825 2.532381 4.966702 1.532813 4.489627 5.426018 0.000000 11.877253 7.231119 5.008654 3.899537 6.266064 2.533461 5.489699 6.610627 1.535470 0.000000 9.341683 3.633133 2.455292 3.774152 3.058373 4.233988 1.511172 3.938665 5.721582 6.548831 0.000000 4.500804 2.361954 3.790582 4.433639 2.522722 5.616029 4.947923 1.513260 6.569215 7.840045 5.172935 0.000000 12.692193 8.556768 6.334215 5.066460 7.486951 3.893955 6.855508 7.812901 2.534081 1.526821 8.003488 8.916768 0.000000 9.368031 4.247130 3.546628 4.885217 3.696358 5.534998 2.527664 4.641411 6.981611 7.873054 1.401987 5.602815 9.297944 0.000000 9.820322 3.509677 3.013708 4.270419 3.762566 4.351182 2.523461 4.168230 5.871387 6.453864 1.403453 5.516692 7.970240 2.426686 0.000000 3.990238 2.663486 4.776457 5.655341 3.452297 6.815832 5.712931 2.531301 7.876009 9.107248 5.613219 1.402489 10.243887 5.768354 5.907582 0.000000 3.989967 3.659954 4.437557 4.651732 3.245018 5.889333 5.694189 2.519359 6.551994 7.898396 6.206071 1.403096 8.779847 6.689195 6.645425 2.430913 0.000000 9.870274 4.688492 4.703480 6.114578 4.767715 6.651891 3.811345 5.421892 8.145575 8.927414 2.424287 6.298475 10.398855 1.398260 2.796453 6.199305 7.521551 0.000000 10.295660 4.031125 4.315241 5.635270 4.816614 5.706500 3.808226 5.020668 7.218301 7.707921 2.425557 6.218684 9.233553 2.798774 1.396675 6.325139 7.479243 2.420477 0.000000 2.697163 4.048104 6.044975 6.802438 4.647480 8.031433 6.975699 3.816116 8.983178 10.264309 6.922095 2.427829 11.313244 6.956004 7.280082 1.396964 2.810560 7.345020 7.648197 0.000000 2.695768 4.767240 5.778555 5.988316 4.493532 7.256769 6.959121 3.807934 7.840987 9.202288 7.412773 2.427650 9.998999 7.739742 7.893662 2.809351 1.397262 8.495791 8.632227 2.445144 0.000000 10.322036 4.594106 5.017046 6.431806 5.245883 6.727125 4.313471 5.590215 8.251174 8.858399 2.802353 6.582360 10.373377 2.424851 2.423183 6.465797 7.886098 1.398106 1.399119 7.681642 8.916264 0.000000 1.728561 4.894091 6.440436 6.916732 5.045283 8.196018 7.494226 4.285465 8.942626 10.281696 7.697305 2.772249 11.179348 7.831710 8.142456 2.401567 2.402663 8.394159 8.680334 1.396263 1.396633 8.802022 0.000000 8.841488 5.027540 2.187047 1.110672 2.935985 2.189623 2.679084 4.027598 2.773782 4.203696 4.152408 5.008086 5.196577 5.084316 4.907615 6.210289 5.078201 6.418728 6.278781 7.262186 6.314263 6.929654 7.280938 0.000000 7.826604 4.099710 2.134542 1.112286 2.554002 2.174235 3.416624 2.946475 2.758945 4.185719 4.582422 3.893286 5.180215 5.640789 4.996184 5.231745 3.864066 6.819598 6.296105 6.274035 5.181282 7.103103 6.226563 1.780523 0.000000 6.776610 2.546821 2.159641 3.386833 1.114238 4.619588 2.518170 2.171213 5.897624 7.147971 2.666276 2.878966 8.422732 2.906540 3.552163 3.378642 3.813799 3.907747 4.405619 4.553602 4.885535 4.556787 5.166212 3.699574 3.632212 0.000000 6.347475 3.376089 2.192265 2.592084 1.108611 4.093602 3.085754 2.201145 5.023027 6.456684 3.930698 2.645982 7.523434 4.433228 4.786557 3.687021 2.904522 5.591136 5.872046 4.646827 4.048488 6.220482 4.767587 2.714055 2.462365 1.774021 0.000000 10.618456 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9.314606 8.787943 7.741389 10.730520 10.718236 8.801912 11.336417 4.429794 4.764340 7.328132 6.917413 2.549207 3.142570 4.536136 5.977214 6.727440 3.092386 2.531819 0.000000 12.528977 5.929476 5.228618 4.237812 6.434363 2.798728 5.846835 6.436242 2.177694 1.108812 6.817697 7.921184 2.182105 8.178061 6.620630 8.696248 8.734911 9.188706 7.828605 10.088104 10.123543 9.038084 10.710074 4.772296 4.418928 7.258607 6.855727 3.103267 2.588729 5.178559 6.556535 6.035116 2.531349 3.092481 1.774771 0.000000 14.137065 8.109493 6.664449 5.303397 7.787629 4.280886 7.067660 8.135396 2.842891 2.198758 8.377561 9.596445 1.106536 9.536180 8.639331 10.644324 10.076300 10.759765 9.968567 11.983859 11.479356 10.957370 12.339300 5.173917 5.495413 8.698855 7.790525 4.455956 4.823083 6.328182 7.345565 7.558023 3.165741 2.614134 2.548271 3.108793 0.000000 13.544124 7.537078 6.666833 5.308379 7.652485 4.282011 7.398694 7.649635 2.843299 2.198514 8.643938 9.061531 1.106387 9.915997 8.726731 10.090628 9.540082 11.091926 10.037194 11.409036 10.923151 11.149511 11.763308 5.472284 5.197364 8.640487 7.735984 4.796820 4.480010 6.806663 7.827562 6.945448 2.617027 3.163648 3.108481 2.548409 1.785914 0.000000 14.722229 8.335086 7.303561 6.083590 8.505446 4.772637 7.760217 8.646802 3.538285 2.203433 8.887564 10.129469 1.105369 10.155791 8.867091 11.037386 10.769040 11.251474 10.097944 12.411663 12.173351 11.228422 12.908617 6.243132 6.253305 9.384318 8.710908 4.910412 4.946904 6.964560 8.254948 8.109709 3.817791 3.816037 2.529360 2.529641 1.786873 1.786460 0.000000 8.769186 5.627992 3.916715 5.073314 3.985304 5.934449 2.756659 5.367778 7.248382 8.284500 2.177049 5.838914 9.621009 1.097421 3.435064 6.025557 6.528095 2.178639 3.917651 6.841486 7.289019 3.441501 7.409495 4.981605 5.834009 3.253846 4.244289 5.537251 6.320397 3.459594 2.354674 6.177532 7.809233 7.166120 7.984449 8.567778 9.592765 10.086915 10.390591 0.000000 9.164216 3.225185 2.888983 3.943179 3.759805 3.882812 2.753250 4.145539 5.397183 5.942778 2.176601 5.169262 7.481503 3.432549 1.096399 5.171810 6.464227 3.919081 2.177322 6.449937 7.534294 3.443207 7.502109 4.727768 4.587006 3.624451 4.781671 3.597727 3.484699 2.849428 3.827683 4.866773 5.911359 5.974026 5.750262 5.688178 7.934027 7.889166 8.017588 4.339813 0.000000 7.658243 1.011595 1.951820 2.816523 2.271304 3.268294 3.045551 1.948801 4.634462 5.559984 3.265865 3.204473 6.952492 4.486779 2.974420 3.611795 4.449349 5.271328 4.055679 5.022167 5.660916 5.096421 5.868856 3.831219 2.888277 2.668452 3.302992 3.702446 2.752138 3.519879 3.938641 2.533337 4.705559 5.303757 5.814675 5.278043 7.448130 7.034923 7.684898 5.086490 2.405898 0.000000 4.984137 2.416183 4.409398 5.549222 3.574048 6.356870 5.186535 2.733870 7.656578 8.659515 4.724464 2.162383 9.991742 5.251066 4.384592 1.093800 3.425399 5.465348 4.634768 2.185098 3.926000 5.180483 3.427849 6.352680 5.359347 3.219981 4.394166 6.774952 5.866466 6.039872 5.762568 3.669904 7.545025 8.250291 8.956997 8.315246 10.487656 9.942120 10.743227 5.850479 4.403589 3.142785 0.000000 4.964465 4.125071 4.646198 4.920937 3.336680 6.268585 5.775589 2.759927 6.956813 8.378129 6.338670 2.184787 9.271802 6.817867 6.849905 3.440118 1.097231 7.710098 7.735122 3.924244 2.167928 8.134285 3.416307 5.198185 4.199508 3.792534 2.918982 7.046134 6.301427 6.645361 5.746753 2.538150 6.472217 7.164511 8.958486 8.417100 9.469673 8.956481 10.278684 6.751263 6.808475 4.700911 4.334142 0.000000 8.997961 6.686868 5.768198 7.126188 5.730282 7.806017 4.732902 6.758504 9.254084 10.120691 3.450424 6.916767 11.563966 2.179060 3.918433 6.574693 7.760076 1.095765 3.439605 7.123358 8.235793 2.178974 7.923440 7.262623 7.836166 4.752964 6.231954 7.343627 7.933289 5.335310 4.712813 7.763166 9.826978 9.337846 9.749441 10.220824 11.661531 12.061252 12.226372 2.505867 5.014830 6.277306 6.185603 8.277298 0.000000 9.381229 4.835663 5.123515 6.368690 5.573518 6.383512 4.729857 5.831237 7.885429 8.309803 3.448913 6.358019 9.852398 3.916045 2.175348 5.798096 7.703778 3.438626 1.095818 6.744677 8.451335 2.180473 8.007475 7.089564 6.954728 5.012201 6.608357 6.014760 5.922512 4.960273 5.596529 6.762921 8.394727 8.455525 8.019722 7.958713 10.337675 10.290405 10.282477 5.013462 2.505296 4.389673 4.834468 8.321715 4.346668 0.000000 2.926122 4.848207 6.639923 7.769462 5.497930 8.755922 7.304861 4.734959 9.995652 11.090842 6.734220 3.452847 12.365217 6.843499 6.551266 2.185593 3.921108 6.789780 6.493008 1.094016 3.448902 6.615929 2.176731 8.427244 7.474284 4.978269 5.997363 9.199578 8.335373 8.276350 7.647644 5.513307 9.789857 10.509882 11.428531 10.773296 12.820145 12.236390 13.162245 7.274368 6.781430 5.631261 2.533497 5.018094 7.182129 6.678649 0.000000 2.923118 5.877291 6.780332 7.311330 5.328452 8.670137 7.716056 4.734426 9.446384 10.849404 7.936711 3.457224 11.766655 8.096711 8.392167 3.926292 2.187780 8.691857 8.965542 3.449306 1.093822 9.110439 2.177314 7.570600 6.668493 5.352076 4.996495 9.379737 8.627245 8.708800 7.616391 4.815384 8.964953 9.655554 11.406807 10.830647 11.975993 11.425603 12.761995 8.003719 8.528860 6.614019 5.019742 2.507061 9.040434 9.506634 4.346401 0.000000 9.305136 6.375253 6.230610 7.636233 6.365728 7.988382 5.465119 6.954659 9.518365 10.137803 3.941459 7.148120 11.667951 3.443236 3.443050 6.476421 8.288117 2.180485 2.182780 7.080987 8.779403 1.095759 8.213786 8.099381 8.288609 5.471410 7.195765 7.535934 7.784850 5.904791 5.932154 8.010533 10.072991 9.870141 9.770327 9.977818 11.982890 12.154064 12.187126 4.347679 4.348737 6.014765 5.734179 8.970940 2.512902 2.513942 6.889312 9.747052 0.000000 0.2592296 0.1064922 0.0813917 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= 265 265 265 265 265 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 94088 LenC2= 15621 LenP2D= 47566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.15D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 264 264 267 268 268 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1365.96048826538 -1366.09113217655 -0.130643911180 -1366.38633537875 -0.295203202192 -1366.39244980647 -0.006114427728 -1366.41324831427 -0.020798507794 -1366.41426588075 -0.001017566480 -1366.41431346591 -0.000047585158 -1366.41432200706 -0.000008541153 -1366.41400703351 0.000314973546 -1366.41401385268 -0.000006819170 -1366.41401130923 0.000002543453 -1366.41401468450 -0.000003375267 -1366.41401473897 -0.000000054476 -1366.41401473953 -0.000000000557 -1366.41401473969 -0.000000000161 -1366.41401473971 -0.000000000019 -1366.41401474 16 1.361186364579e+03 -7.101620800452e+03 2.423373947125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274428 IEndB= 274428 NGot= 402653184 MDV= 402479787 LenX= 402479787 LenY= 402395246 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. -1.68341439e+00 -2.94379631e-01 -6.12696861e-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 49 17 8 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 1 1 0.042944979 0.015097766 -0.009342238 0.000370754 -0.014444171 0.011874361 0.000808509 0.001516675 -0.020739105 0.002069728 -0.005851788 0.015944265 -0.002372629 -0.000238603 0.005903600 0.003040441 0.003887756 -0.002526855 -0.008511443 0.003807163 0.006087196 0.006145328 0.001155102 -0.001821294 -0.002829273 -0.003258525 0.002598589 -0.000988569 0.000704378 0.000447649 -0.003948690 0.005432863 -0.012632293 -0.010045619 0.001200012 0.004685152 -0.005600388 0.001966765 0.002640820 0.000332600 -0.000089515 -0.002926961 -0.002823391 0.005465402 0.004312898 -0.001485517 -0.010931032 0.003631371 -0.002700295 0.001442426 -0.001192778 0.005802451 -0.008962405 -0.004446696 -0.002640805 -0.000550308 0.010703825 0.002573197 -0.004441706 0.001020084 -0.002232823 0.006556709 -0.002960313 0.003327065 -0.009056870 0.004086741 -0.019606498 -0.007303124 0.004368015 0.000082698 -0.001782151 -0.004025314 -0.001393942 -0.003547390 0.000641711 -0.002340400 0.004152871 0.004427912 -0.003657474 0.003060636 -0.001748684 -0.001478266 0.001419179 -0.001654459 0.002004744 0.001548183 -0.001379929 0.007123726 0.001350410 0.000283894 0.002796769 0.000216593 -0.001798783 0.000066970 0.002741015 -0.009700460 0.001073263 0.000839684 0.001489217 -0.001145910 -0.000648050 -0.001865042 0.000208932 -0.000956411 -0.001175222 0.001225129 0.000131478 0.000420824 -0.001066187 -0.000315954 -0.006784712 0.004477157 0.004797692 0.001672515 -0.005855171 0.001103317 0.003157379 0.000642633 0.001595647 -0.005905530 -0.002322728 0.003329806 0.001127007 -0.004674869 -0.001141278 -0.000361534 -0.000775808 0.002278821 -0.000045378 -0.004294474 0.003310247 -0.000582897 0.002602484 -0.003641214 -0.001967411 -0.001152086 -0.000628022 0.004570367 0.003124012 -0.001166206 0.000287483 0.001559773 0.003148371 -0.001317517 0.001539911 -0.004302244 0.002518532 0.042944979 0.006192284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1366.43121648702 -1366.43123971392 -0.000023226901 -1366.43123964702 0.000000066901 -1366.43123982321 -0.000000176196 -1366.43123983714 -0.000000013925 -1366.43123983984 -0.000000002702 -1366.43123983997 -0.000000000133 -1366.43123984000 -0.000000000032 -1366.43123984 8 1.360309707891e+03 -7.070039637416e+03 2.407998209830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274428 IEndB= 274428 NGot= 402653184 MDV= 402479787 LenX= 402479787 LenY= 402395246 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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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74383 1.22403 0.97450 1.01055 1.08618 0.92856 1.78219 1.80270 1.80273 0.22894 0.22767 0.22765 0.66123 0.91883 0.91947 0.57686 0.97749 0.97746 1.13234 0.85944 0.94128 0.93376 1.11320 1.25091 1.07518 0.33136 0.46131 0.37691 1.15942 0.83088 0.82290 0.78082 0.90355 0.90413 1.19315 0.07099 0.08340 0.45285 1.17434 0.81416 0.73072 0.64003 0.87160 0.84085 0.91301 0.06887 0.11068 0.16320 1.17435 0.81411 0.73230 0.64570 0.78767 0.93912 0.89969 0.05015 0.19917 0.18871 1.17429 0.81418 0.72498 0.61767 0.87347 0.88852 0.89687 0.08144 0.14361 0.16653 1.17431 0.81408 0.72820 0.70322 0.92322 0.81049 0.90895 0.18929 0.05253 0.21673 1.17441 0.81398 0.73727 0.62463 0.88497 0.91495 0.75637 0.09624 0.14469 0.04930 1.17431 0.81425 0.72401 0.61563 0.87417 0.88124 0.89610 0.07747 0.13187 0.14917 1.17431 0.81428 0.72454 0.60829 0.86754 0.88580 0.89657 0.09193 0.12248 0.17094 1.17440 0.81395 0.75624 0.39176 0.79313 0.87437 0.91400 0.13548 -0.08742 -0.25780 1.17439 0.81391 0.75564 0.41230 0.89981 0.83947 0.84757 -0.17593 -0.01159 -0.03140 1.17426 0.81436 0.72479 0.68546 0.90095 0.88450 0.91446 0.19936 0.17173 0.22490 1.17440 0.81405 0.75178 0.55633 0.79246 0.88577 0.93239 0.21761 0.10705 0.22168 1.17439 0.81401 0.75298 0.54982 0.79523 0.89701 0.91911 0.22363 0.14689 0.08576 1.17439 0.81401 0.75345 0.56276 0.91376 0.83679 0.85916 0.04948 0.20606 0.20957 1.17438 0.81405 0.75038 0.55407 0.91210 0.85292 0.85025 0.10066 0.21388 0.20014 1.17442 0.81415 0.75577 0.52111 0.79091 0.89138 0.92030 0.21990 0.12820 0.00492 1.17442 0.81414 0.75569 0.52617 0.78484 0.87984 0.93921 0.18582 0.02196 0.15100 1.17438 0.81408 0.75301 0.52205 0.92064 0.84779 0.84759 0.02436 0.17013 0.13431 1.17438 0.81410 0.75281 0.51684 0.91662 0.84578 0.85484 0.03012 0.14353 0.16644 1.17442 0.81417 0.75565 0.53679 0.79055 0.89701 0.91359 0.21175 0.14259 0.00306 1.17452 0.81399 0.75133 0.64541 0.74231 0.89083 0.89488 -0.04261 0.11945 0.11419 0.51291 0.29258 0.51715 0.27000 0.51242 0.22441 0.51289 0.27509 0.51524 0.29377 0.51190 0.27932 0.51439 0.26235 0.51357 0.27592 0.51737 0.28290 0.51317 0.29687 0.51297 0.30218 0.51410 0.29077 0.51392 0.28492 0.51083 0.27964 0.51075 0.27750 0.51112 0.27035 0.51628 0.25041 0.51521 0.25297 0.46354 0.17051 0.50873 0.20649 0.51539 0.25105 0.51594 0.25678 0.51591 0.25549 0.51182 0.23652 0.51218 0.23656 0.51570 0.25438 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O 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 H H -0.070864 -0.475683 -0.202099 -0.327455 -0.430969 -0.381573 -0.521041 -0.196797 -0.338215 -0.356682 0.491889 0.475836 -0.694759 -0.453527 -0.358835 -0.379429 -0.422810 -0.221062 -0.233069 -0.208372 -0.215460 -0.239582 -0.104296 0.194514 0.212850 0.263173 0.212023 0.190989 0.208786 0.223257 0.210516 0.199727 0.189960 0.184844 0.195122 0.201155 0.209527 0.211747 0.218534 0.233306 0.231826 0.365950 0.284772 0.233562 0.227271 0.228604 0.251657 0.251266 0.229917 0.00000 -1.82058807e+00 -1.52886668e-01 -9.99756493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6275 -0.3886 -2.5411 5.2936 -162.9057 -137.9760 -142.4627 -7.4758 -0.5249 -7.2185 -15.1242 9.8055 5.3188 -7.4758 -0.5249 -7.2185 -251.6559 -64.1529 -1.8962 -2.9277 -16.3350 7.0530 -30.7441 -33.3117 -5.1757 -18.4870 -12776.5869 -4658.8281 -819.8964 192.0629 111.7951 235.0397 6.9452 78.3788 18.6657 -2852.3910 -2069.5792 -884.4588 -45.8737 -24.9512 118.7401 0 -1366.4312398 5.671E-9 2.468E-5 -11.2444981,7.2901337,3.9543644,-5.5580995,-0.3902582,-5.3667756 C01 [X(C20H26Cl1N1O1)] -1.8205881 -0.1528867 -0.9997565 @ 0.000051216 0.000008990 -0.000008078 -0.000089504 -0.000020806 0.000037359 -0.000010902 0.000002931 0.000030448 0.000032792 0.000004955 -0.000036052 0.000028525 0.000043387 0.000016992 -0.000017527 0.000002696 0.000026118 0.000040781 -0.000041243 -0.000023325 -0.000041261 0.000053418 -0.000099769 -0.000000797 -0.000008114 0.000016381 -0.000004778 0.000007781 -0.000009147 0.000000838 0.000021698 0.000030796 0.000073904 -0.000015580 -0.000019150 0.000006749 -0.000013913 0.000003505 -0.000003389 0.000006499 -0.000061577 -0.000021296 0.000042171 -0.000019603 -0.000022905 0.000002753 -0.000017511 -0.000029956 0.000024611 0.000007797 0.000012079 -0.000008626 -0.000008927 0.000012781 -0.000019322 -0.000001237 0.000048925 -0.000032403 0.000019054 0.000080381 0.000019703 -0.000016857 0.000016392 -0.000020650 -0.000006404 -0.000088669 0.000015378 -0.000000199 -0.000010834 0.000003986 0.000017645 -0.000011289 0.000021823 0.000011676 0.000000148 -0.000005263 -0.000028523 0.000020950 -0.000015472 0.000005901 0.000009511 -0.000009688 0.000011215 -0.000007052 -0.000016237 0.000000133 -0.000027241 -0.000004491 -0.000007284 -0.000017032 0.000014335 0.000002362 -0.000004313 -0.000027229 0.000029838 0.000000978 -0.000005368 0.000016371 -0.000005789 -0.000002912 0.000004715 -0.000002223 -0.000004126 0.000014692 -0.000004213 -0.000012486 0.000012589 -0.000007571 -0.000004191 0.000018771 -0.000007698 -0.000006003 0.000019837 -0.000007541 -0.000002909 0.000015678 0.000011175 0.000004793 0.000001009 0.000009291 -0.000004913 -0.000007724 0.000011656 0.000002273 0.000045680 -0.000004079 -0.000001209 0.000001127 -0.000027312 -0.000002497 0.000009118 0.000005449 0.000001408 -0.000018207 0.000010733 -0.000011165 -0.000009461 -0.000004608 0.000011355 -0.000017127 -0.000008837 0.000002017 0.000004461 0.000003360 -0.000002143 -0.000015105 305.6730999999998 AuxInfo=1/0/N:13,10,9,22,18,19,6,14,15,16,17,20,21,4,7,5,11,12,23,8,1,3,2/E:(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:49ClONCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s2s5;s6;s9;s7;s8;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s1s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000223228 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H26ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.6730999999998 0 1 AuxInfo=1/0/N:13,10,9,22,18,19,6,14,15,16,17,20,21,4,7,5,11,12,23,8,1,3,2/E:(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:49ClONCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s2s5;s6;s9;s7;s8;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s1s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10189.inp" -scrdir="/scratch/" chk=000223228-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 000223228 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 35 16 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 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000337 0.000089 0.072264 0.024461 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.670567e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1935.3004940400 290 668 290 89 89 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 49 49 49 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 0 305.6730999999998 AuxInfo=1/0/N:13,10,9,22,18,19,6,14,15,16,17,20,21,4,7,5,11,12,23,8,1,3,2/E:(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:49ClONCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s2s5;s6;s9;s7;s8;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s1s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.836039 0.000000 8.250639 2.675607 0.000000 9.150998 3.469540 1.493869 0.000000 6.840114 2.439345 1.488251 2.494272 0.000000 10.389263 4.066878 2.534101 1.542275 3.821402 0.000000 8.993593 3.860604 1.493678 2.487947 2.485330 3.185827 0.000000 6.163198 1.458039 2.489982 3.169698 1.567064 4.245749 3.784582 0.000000 11.422052 5.299960 3.907171 2.569738 5.023876 1.546201 4.562126 5.336194 0.000000 12.707044 6.268999 5.108851 3.951033 6.347326 2.574929 5.602890 6.569305 1.545679 0.000000 8.716703 3.989367 2.523476 3.830647 3.100238 4.373014 1.524018 4.197099 5.856427 6.736651 0.000000 4.643060 2.452957 3.814559 4.612171 2.544637 5.761798 4.894309 1.521119 6.825161 8.076998 5.024800 0.000000 13.808221 7.581854 6.447738 5.144992 7.587059 3.955699 6.976611 7.762057 2.575272 1.543917 8.195382 9.234405 0.000000 8.664765 5.056588 3.664461 4.967641 3.861818 5.667092 2.555143 5.065710 7.094486 8.024961 1.416075 5.585689 9.445644 0.000000 8.890339 3.689623 3.083652 4.355219 3.733542 4.562435 2.555806 4.373640 6.099249 6.760452 1.418569 5.201268 8.287908 2.439696 0.000000 4.112712 2.807788 4.581234 5.617540 3.451848 6.622118 5.452044 2.551195 7.824608 8.959395 5.181088 1.415602 10.212118 5.607478 5.105000 0.000000 4.109478 3.750755 4.696167 5.260912 3.299978 6.558196 5.763550 2.548329 7.430773 8.790994 6.064878 1.416822 9.805778 6.481040 6.444733 2.441989 0.000000 8.797275 5.740152 4.853923 6.231024 4.949191 6.829747 3.858627 5.932789 8.308414 9.137449 2.460744 6.243285 10.605291 1.414629 2.822683 5.947143 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1.117249 2.957441 2.190358 2.672967 3.921267 2.791756 4.236730 4.172773 5.230341 5.252043 5.106743 4.971466 6.313832 5.672385 6.469319 6.359065 7.549131 7.017128 7.006162 7.827983 0.000000 8.667311 3.248580 2.111364 1.105971 2.541493 2.164076 3.404914 2.742235 2.799975 4.236350 4.627590 4.143336 5.267695 5.733343 5.057997 5.292178 4.647197 6.952367 6.401718 6.568504 6.058083 7.241690 6.866307 1.782814 0.000000 6.469121 2.800217 2.105260 3.406864 1.104103 4.625680 2.526196 2.179369 5.942715 7.195702 2.608957 2.653747 8.504703 3.078903 3.304017 3.168254 3.495726 4.032893 4.204108 4.255356 4.505876 4.515767 4.795398 3.793983 3.614940 0.000000 6.877550 3.399833 2.179813 2.696177 1.113247 4.207747 3.001248 2.216531 5.174877 6.623627 3.843866 2.914181 7.719691 4.397560 4.698384 4.034783 3.179050 5.576906 5.813862 5.059257 4.401365 6.194989 5.183687 2.779495 2.608089 1.797089 0.000000 10.965279 4.631657 2.792591 2.189321 4.245561 1.108662 2.894589 4.911442 2.173639 2.785892 3.992615 6.395066 4.227657 5.249030 4.197164 7.135080 7.266163 6.379398 5.540937 8.516344 8.627790 6.505073 9.156367 2.570674 3.089901 4.856994 4.683907 0.000000 10.152828 3.508438 2.759300 2.166246 3.950556 1.107874 3.595724 4.020378 2.186338 2.820511 4.495909 5.524134 4.258232 5.879685 4.354250 6.246237 6.464149 6.896724 5.646284 7.652717 7.834538 6.801557 8.327513 3.095944 2.488938 4.710959 4.549624 1.777158 0.000000 10.045002 4.457691 2.101152 2.556895 3.405693 2.727653 1.105703 4.562000 4.029121 4.872137 2.156968 5.811967 6.256424 3.228668 2.877245 6.387162 6.704256 4.443119 4.190768 7.661207 7.928983 4.831900 8.325858 2.686654 3.627758 3.594231 3.880727 2.102051 3.248129 0.000000 9.041038 4.633830 2.160196 2.889252 2.728428 3.827673 1.115949 4.238585 5.001421 6.158178 2.168328 5.195158 7.409975 2.623629 3.466723 5.856661 5.836501 4.036448 4.626820 6.960782 6.942291 4.857438 7.418493 2.647735 3.748985 2.710375 2.844428 3.561957 4.436553 1.781346 0.000000 6.624305 2.111680 2.884792 3.013121 2.199373 4.054879 4.326310 1.113875 4.866237 6.143466 5.017869 2.156346 7.185655 5.960770 5.234478 3.378249 2.709912 6.930171 6.311277 4.565384 4.094543 7.086626 4.824833 3.731981 2.233157 3.084894 2.464798 4.911934 3.870808 4.959450 4.718269 0.000000 11.052585 5.184723 4.197772 2.806573 5.060376 2.184768 5.132510 5.112302 1.110012 2.179005 6.423596 6.534402 2.801929 7.664646 6.643484 7.615493 7.020350 8.879829 8.009409 8.926499 8.422131 9.034093 9.257941 3.114155 2.580565 6.078703 5.134651 3.093174 2.536613 4.792668 5.548089 4.441204 0.000000 11.770868 5.985665 4.197356 2.800422 5.264642 2.185674 4.648540 5.813631 1.110414 2.178929 6.065635 7.257363 2.799892 7.172356 6.532160 8.334763 7.732391 8.466726 7.926969 9.649755 9.131021 8.800402 9.978815 2.559797 3.137972 6.164206 5.218897 2.538658 3.102649 4.091804 4.851282 5.347049 1.777261 0.000000 13.164370 6.638175 5.226155 4.232159 6.594100 2.797508 5.425167 7.003747 2.177521 1.109136 6.479334 8.524810 2.181827 7.716640 6.506169 9.329718 9.314605 8.787943 7.741389 10.730519 10.718235 8.801912 11.336417 4.429793 4.764339 7.328132 6.917413 2.549207 3.142569 4.536136 5.977214 6.727439 3.092385 2.531819 0.000000 12.528976 5.929475 5.228619 4.237812 6.434363 2.798728 5.846835 6.436241 2.177694 1.108813 6.817697 7.921183 2.182105 8.178061 6.620629 8.696248 8.734910 9.188706 7.828605 10.088104 10.123542 9.038084 10.710073 4.772296 4.418928 7.258607 6.855727 3.103267 2.588729 5.178559 6.556535 6.035115 2.531348 3.092481 1.774771 0.000000 14.137065 8.109493 6.664450 5.303397 7.787629 4.280886 7.067661 8.135396 2.842891 2.198757 8.377562 9.596445 1.106535 9.536181 8.639331 10.644324 10.076301 10.759766 9.968567 11.983860 11.479356 10.957370 12.339300 5.173917 5.495413 8.698856 7.790524 4.455956 4.823083 6.328182 7.345565 7.558023 3.165741 2.614135 2.548271 3.108793 0.000000 13.544124 7.537078 6.666833 5.308378 7.652484 4.282012 7.398694 7.649634 2.843299 2.198514 8.643938 9.061530 1.106387 9.915997 8.726731 10.090628 9.540082 11.091926 10.037195 11.409037 10.923151 11.149511 11.763308 5.472284 5.197364 8.640487 7.735983 4.796819 4.480010 6.806664 7.827562 6.945448 2.617026 3.163648 3.108481 2.548409 1.785914 0.000000 14.722229 8.335085 7.303561 6.083590 8.505445 4.772637 7.760217 8.646801 3.538285 2.203433 8.887564 10.129469 1.105370 10.155791 8.867090 11.037386 10.769040 11.251475 10.097944 12.411663 12.173350 11.228422 12.908616 6.243132 6.253305 9.384318 8.710907 4.910411 4.946903 6.964560 8.254948 8.109708 3.817790 3.816037 2.529360 2.529641 1.786873 1.786460 0.000000 8.769186 5.627992 3.916715 5.073315 3.985305 5.934448 2.756658 5.367778 7.248382 8.284499 2.177049 5.838914 9.621008 1.097421 3.435063 6.025557 6.528096 2.178639 3.917651 6.841486 7.289019 3.441501 7.409495 4.981605 5.834009 3.253846 4.244290 5.537251 6.320397 3.459594 2.354674 6.177532 7.809233 7.166120 7.984448 8.567778 9.592766 10.086915 10.390590 0.000000 9.164217 3.225185 2.888983 3.943178 3.759806 3.882811 2.753250 4.145540 5.397182 5.942778 2.176602 5.169263 7.481502 3.432550 1.096399 5.171809 6.464227 3.919082 2.177322 6.449938 7.534294 3.443208 7.502108 4.727769 4.587006 3.624452 4.781671 3.597727 3.484699 2.849428 3.827683 4.866772 5.911358 5.974026 5.750262 5.688178 7.934026 7.889166 8.017587 4.339813 0.000000 7.658243 1.011594 1.951821 2.816523 2.271305 3.268294 3.045551 1.948801 4.634462 5.559984 3.265865 3.204473 6.952490 4.486780 2.974420 3.611795 4.449349 5.271328 4.055679 5.022168 5.660916 5.096422 5.868856 3.831219 2.888276 2.668452 3.302993 3.702446 2.752138 3.519879 3.938642 2.533336 4.705559 5.303756 5.814674 5.278043 7.448130 7.034923 7.684897 5.086490 2.405898 0.000000 4.984137 2.416183 4.409398 5.549222 3.574048 6.356870 5.186535 2.733870 7.656578 8.659515 4.724464 2.162384 9.991742 5.251066 4.384591 1.093800 3.425400 5.465347 4.634768 2.185098 3.926001 5.180483 3.427849 6.352680 5.359346 3.219981 4.394166 6.774952 5.866466 6.039872 5.762568 3.669904 7.545025 8.250290 8.956996 8.315245 10.487656 9.942119 10.743226 5.850480 4.403588 3.142785 0.000000 4.964465 4.125071 4.646197 4.920937 3.336679 6.268584 5.775589 2.759927 6.956813 8.378129 6.338669 2.184787 9.271802 6.817867 6.849904 3.440118 1.097231 7.710098 7.735122 3.924244 2.167928 8.134285 3.416307 5.198186 4.199508 3.792534 2.918982 7.046134 6.301427 6.645361 5.746753 2.538150 6.472217 7.164511 8.958485 8.417099 9.469673 8.956481 10.278684 6.751264 6.808474 4.700911 4.334142 0.000000 8.997960 6.686868 5.768198 7.126188 5.730282 7.806016 4.732901 6.758504 9.254083 10.120691 3.450423 6.916767 11.563965 2.179059 3.918433 6.574692 7.760076 1.095764 3.439605 7.123357 8.235792 2.178974 7.923439 7.262623 7.836165 4.752963 6.231954 7.343627 7.933289 5.335310 4.712813 7.763165 9.826977 9.337846 9.749441 10.220824 11.661531 12.061252 12.226372 2.505867 5.014830 6.277307 6.185603 8.277297 0.000000 9.381229 4.835663 5.123515 6.368690 5.573518 6.383512 4.729856 5.831237 7.885428 8.309803 3.448912 6.358019 9.852397 3.916045 2.175348 5.798095 7.703778 3.438626 1.095817 6.744676 8.451335 2.180473 8.007474 7.089564 6.954728 5.012201 6.608357 6.014760 5.922512 4.960272 5.596529 6.762920 8.394727 8.455525 8.019722 7.958713 10.337675 10.290405 10.282476 5.013461 2.505296 4.389673 4.834467 8.321714 4.346667 0.000000 2.926123 4.848207 6.639923 7.769461 5.497930 8.755921 7.304861 4.734959 9.995652 11.090842 6.734220 3.452847 12.365216 6.843499 6.551265 2.185593 3.921108 6.789779 6.493008 1.094016 3.448903 6.615929 2.176732 8.427244 7.474283 4.978269 5.997364 9.199578 8.335373 8.276350 7.647644 5.513307 9.789857 10.509881 11.428530 10.773296 12.820145 12.236390 13.162244 7.274369 6.781430 5.631261 2.533497 5.018094 7.182128 6.678648 0.000000 2.923119 5.877292 6.780332 7.311330 5.328452 8.670137 7.716056 4.734426 9.446384 10.849404 7.936711 3.457224 11.766655 8.096711 8.392166 3.926293 2.187780 8.691856 8.965543 3.449306 1.093823 9.110439 2.177314 7.570600 6.668493 5.352076 4.996495 9.379736 8.627245 8.708800 7.616391 4.815384 8.964954 9.655553 11.406806 10.830647 11.975994 11.425603 12.761995 8.003719 8.528860 6.614019 5.019743 2.507061 9.040433 9.506634 4.346402 0.000000 9.305136 6.375253 6.230610 7.636233 6.365728 7.988381 5.465118 6.954659 9.518364 10.137803 3.941458 7.148119 11.667950 3.443236 3.443050 6.476420 8.288116 2.180485 2.182780 7.080987 8.779403 1.095758 8.213785 8.099381 8.288609 5.471410 7.195765 7.535934 7.784850 5.904790 5.932154 8.010532 10.072991 9.870141 9.770327 9.977818 11.982890 12.154064 12.187126 4.347678 4.348737 6.014765 5.734178 8.970939 2.512902 2.513941 6.889311 9.747051 0.000000 C20H26ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6730999999998 AuxInfo=1/0/N:13,10,9,22,18,19,6,14,15,16,17,20,21,4,7,5,11,12,23,8,1,3,2/E:(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:49ClONCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s2s5;s6;s9;s7;s8;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s1s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2592296 0.1064922 0.0813917 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= 18915 NPrTT= 94088 LenC2= 15621 LenP2D= 47566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.15D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 264 264 264 268 268 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1366.00858250712 -1366.11722471112 -0.108642203999 -1366.39411017627 -0.276885465157 -1366.40775029221 -0.013640115938 -1366.42936154085 -0.021611248636 -1366.43079201904 -0.001430478195 -1366.43089378495 -0.000101765905 -1366.43090867140 -0.000014886452 -1366.43125710934 -0.000348437942 -1366.43126149787 -0.000004388524 -1366.43125903087 0.000002467000 -1366.43126287728 -0.000003846409 -1366.43126292929 -0.000000052015 -1366.43126292998 -0.000000000692 -1366.43126293009 -0.000000000108 -1366.43126293014 -0.000000000055 -1366.43126293 16 1.360309744374e+03 -7.070040006178e+03 2.407998504835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274912 IEndB= 274912 NGot= 402653184 MDV= 402479303 LenX= 402479303 LenY= 402394762 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652400 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= 710000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 3.75D+02 7.29D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.01D+02 1.85D+00. 147 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 6.38D-01 1.14D-01. 147 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 6.00D-04 3.40D-03. 80 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 8.23D-08 2.22D-05. 6 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 8.65D-12 2.64D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 2.63D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 677 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.869 -22.811 222.357 3.159 22.912 189.916 435.703 -50.047 369.722 10.470 63.109 385.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7456.600S Sun Dec 3 18:09:25 2017 -100.69437 -18.73873 -14.01565 -9.96017 -9.95261 -9.93734 -9.93187 -9.93012 -9.91987 -9.91569 -9.91535 -9.91328 -9.91296 -9.91084 -9.91032 -9.91003 -9.90972 -9.90798 -9.90485 -9.90001 -9.89752 -9.89536 -9.88461 -9.17341 -6.99907 -6.98548 -6.98518 -0.91878 -0.85203 -0.80181 -0.78030 -0.75674 -0.73064 -0.70492 -0.69477 -0.68234 -0.67813 -0.67635 -0.64593 -0.62377 -0.59356 -0.55992 -0.55731 -0.55132 -0.53937 -0.52251 -0.52167 -0.51109 -0.46980 -0.45983 -0.44714 -0.43921 -0.43226 -0.42647 -0.42041 -0.41200 -0.40615 -0.40121 -0.39152 -0.39002 -0.37875 -0.37684 -0.37529 -0.37331 -0.36733 -0.35877 -0.35256 -0.34139 -0.34007 -0.32846 -0.32487 -0.32037 -0.31439 -0.30922 -0.30588 -0.30197 -0.29781 -0.29330 -0.28414 -0.28311 -0.27930 -0.26777 -0.26074 -0.23179 -0.23058 -0.22666 -0.21619 -0.20480 -0.19097 -0.04555 -0.04327 -0.04199 -0.03853 -0.00722 0.05817 0.06826 0.07494 0.07749 0.08136 0.08881 0.09314 0.09668 0.10133 0.10583 0.11165 0.11437 0.12172 0.12625 0.13065 0.13236 0.13921 0.14469 0.14817 0.14993 0.15082 0.15248 0.15654 0.16107 0.16620 0.17041 0.17281 0.17457 0.18144 0.18353 0.18911 0.19782 0.19791 0.20982 0.21068 0.21530 0.21865 0.22129 0.23123 0.23489 0.23587 0.24424 0.25892 0.26876 0.27116 0.27505 0.27718 0.28057 0.28291 0.28852 0.28914 0.29777 0.30366 0.30730 0.31414 0.31864 0.32455 0.32835 0.33575 0.33731 0.34016 0.34383 0.35110 0.35251 0.35729 0.36127 0.36521 0.36797 0.37073 0.37562 0.38918 0.39440 0.39721 0.39873 0.40070 0.40717 0.41155 0.42023 0.42480 0.42676 0.42926 0.43347 0.44365 0.44498 0.45377 0.46510 0.46756 0.47765 0.48616 0.49008 0.49559 0.50242 0.50532 0.52147 0.52710 0.54939 0.55974 0.56717 0.58358 0.59800 0.61581 0.61937 0.63051 0.63634 0.64016 0.64739 0.65756 0.66698 0.69567 0.69927 0.71529 0.72388 0.73096 0.74558 0.76649 0.78040 0.80668 0.83561 0.84279 0.86002 0.87208 0.88209 0.89594 0.89975 0.90650 0.91777 0.92863 0.94464 0.95201 0.96359 0.97470 0.97732 0.98570 0.99636 1.00097 1.02267 1.02645 1.03087 1.03655 1.04665 1.05244 1.07209 1.07919 1.08920 1.09633 1.11334 1.13213 1.14926 1.15596 1.16381 1.17332 1.17621 1.18328 1.19272 1.21792 1.22204 1.24226 1.25875 1.28065 1.31500 1.33896 1.35279 1.38466 1.42840 1.45950 1.49280 1.50893 1.57798 1.77196 5.88331 5.91392 5.91876 8.80914 22.30185 22.32973 22.48489 22.50949 22.53229 22.55242 22.56294 22.57281 22.58931 22.61487 22.62989 22.63632 22.65805 22.66283 22.66701 22.67748 22.68868 22.70089 22.77557 22.77859 31.53354 41.56827 217.70976 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O 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 H H -0.070851 -0.475684 -0.201998 -0.327413 -0.431295 -0.381724 -0.520982 -0.196857 -0.338274 -0.356821 0.491626 0.475987 -0.694650 -0.453435 -0.358621 -0.379422 -0.422869 -0.221054 -0.233093 -0.208438 -0.215473 -0.239599 -0.104324 0.194525 0.212871 0.263251 0.212114 0.190995 0.208838 0.223258 0.210522 0.199815 0.189991 0.184878 0.195171 0.201204 0.209514 0.211731 0.218514 0.233296 0.231781 0.365930 0.284704 0.233598 0.227264 0.228619 0.251686 0.251269 0.229924 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 Cl O N C C C C C C C C C C C C C C C C C C C C -0.070851 -0.109754 -0.201998 0.079983 0.044070 0.018108 -0.087202 0.002958 0.036596 0.039554 0.491626 0.475987 -0.054891 -0.220139 -0.126840 -0.094717 -0.189272 0.006210 -0.004473 0.043248 0.035796 -0.009675 -0.104324 0.00000 1.77991588e+00 3.06221924e-01 -1.03669804e+00 2.84869116e+02 -2.28114661e+01 2.22357087e+02 3.15876387e+00 2.29118302e+01 1.89915854e+02 -3.5683 0.0012 0.0018 0.0020 1.7947 10.5617 14.4680 19.4300 25.6485 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3797 19.2365 25.5562 26.8375 35.0769 43.9536 52.9467 66.7055 89.8767 107.8728 119.3011 125.4907 136.2550 174.3667 176.7548 214.6626 229.7365 231.5485 275.3805 289.4374 306.8384 333.1902 344.3516 366.7343 391.0845 405.8488 408.2635 438.9921 450.5032 486.4475 490.9147 526.3677 564.5443 609.4745 617.3738 624.8271 663.3654 692.6824 710.3796 717.9099 726.7800 746.0346 755.9932 796.3195 813.5504 819.7188 835.0615 842.5847 856.8135 860.0670 885.7039 901.2779 922.4754 946.5654 961.3739 972.4637 982.2031 983.2981 990.9384 998.7571 999.4152 1001.7050 1016.3145 1026.7189 1039.8184 1056.6606 1068.6873 1070.5958 1081.8202 1083.8411 1104.4036 1117.6171 1121.5906 1169.9283 1172.5770 1174.5443 1185.5909 1203.0941 1212.7008 1218.1628 1226.4493 1241.5662 1252.7762 1266.3968 1274.5242 1282.5961 1285.3146 1293.3999 1305.7713 1317.5311 1323.7134 1350.7292 1353.5138 1363.6304 1370.1241 1381.9265 1387.0737 1390.0718 1391.3718 1400.5303 1440.7206 1456.7000 1464.2354 1466.6776 1472.8212 1474.5558 1476.1629 1477.7478 1482.2585 1485.3614 1489.1752 1588.6849 1595.3825 1601.2103 1615.1401 2887.8601 2897.8846 2914.5575 2933.0359 2955.5128 2968.4407 2973.0362 2975.4826 2995.4089 3016.6341 3025.4483 3027.8608 3047.8374 3059.6472 3069.6198 3073.0847 3115.2548 3119.9328 3123.5634 3135.2137 3146.8810 3157.1417 3163.9250 3167.9042 3176.6242 3209.8646 6.8655 4.1397 4.2345 4.0125 3.8928 1.7094 5.7399 5.0025 2.8985 2.8460 2.1345 3.6731 6.0144 4.5041 5.3870 3.0473 1.1119 3.7600 6.6308 3.3699 4.5254 2.7984 3.2904 3.7031 3.3857 2.8286 2.9413 2.9305 5.1473 3.5339 3.3916 3.1173 3.1018 3.8996 6.2053 6.7643 5.5049 1.3442 1.8323 2.6988 1.0691 1.6009 1.2011 3.6023 1.9229 2.3325 1.5320 1.2916 1.7672 1.4585 2.3725 2.0412 1.4098 1.3757 1.2719 1.8017 1.3879 1.3909 6.0319 1.8873 2.6376 2.4121 3.5183 2.2402 4.0397 2.8144 2.6171 2.1844 2.1174 1.6949 1.4349 1.9221 2.3896 1.7074 1.0681 1.1915 1.1131 2.2534 2.0387 1.6663 1.4457 1.3676 1.3789 1.2193 1.2581 1.0861 1.1953 1.1279 1.2722 1.3657 1.2963 1.2812 1.6078 1.6126 1.4658 5.1527 4.1620 1.2186 2.5052 1.6172 2.1134 1.1076 1.0745 1.0751 1.1681 1.1023 2.4197 1.0440 1.0794 1.9728 1.0918 7.5204 6.1190 6.3327 6.1638 1.0705 1.0708 1.0808 1.0694 1.0587 1.0593 1.0364 1.0603 1.0976 1.0956 1.0884 1.0969 1.1019 1.0939 1.1008 1.0993 1.0875 1.0897 1.0860 1.0910 1.0960 1.0887 1.1015 1.0950 1.0967 1.0633 0.0008 0.0009 0.0016 0.0017 0.0028 0.0019 0.0095 0.0131 0.0138 0.0195 0.0179 0.0341 0.0658 0.0807 0.0992 0.0827 0.0346 0.1188 0.2963 0.1663 0.2510 0.1830 0.2299 0.2934 0.3051 0.2745 0.2889 0.3327 0.6155 0.4927 0.4816 0.5089 0.5825 0.8535 1.3935 1.5559 1.4273 0.3800 0.5448 0.8195 0.3327 0.5250 0.4044 1.3459 0.7499 0.9234 0.6294 0.5403 0.7644 0.6357 1.0965 0.9769 0.7068 0.7262 0.6926 1.0039 0.7889 0.7923 3.4898 1.1092 1.5522 1.4260 2.1411 1.3914 2.5734 1.8515 1.7611 1.4751 1.4600 1.1731 1.0312 1.4145 1.7711 1.3769 0.8652 0.9685 0.9218 1.9217 1.7665 1.4569 1.2812 1.2421 1.2751 1.1521 1.2041 1.0527 1.1635 1.1117 1.2780 1.3968 1.3382 1.3772 1.7354 1.7668 1.6212 5.7977 4.7179 1.3874 2.8574 1.8690 2.5845 1.3848 1.3573 1.3626 1.4929 1.4121 3.1065 1.3433 1.3973 2.5645 1.4265 11.1833 9.1761 9.5661 9.4737 5.2601 5.2982 5.4095 5.4204 5.4486 5.4996 5.3973 5.5307 5.8023 5.8741 5.8700 5.9250 6.0310 6.0334 6.1114 6.1165 6.2180 6.2493 6.2431 6.3186 6.3949 6.3936 6.4966 6.4744 6.5205 6.4546 0.0203 0.1392 0.1711 0.0843 0.1036 0.0405 0.5561 1.1618 0.5209 0.8192 0.9154 2.2695 0.4136 0.5084 1.4724 0.4133 0.0046 1.0378 1.8732 1.6062 0.9914 1.7558 0.6038 8.6841 2.1546 0.5570 0.0380 0.6632 30.9329 3.1476 7.2445 19.1565 8.2440 1.1400 0.6102 0.8542 12.2103 96.9683 36.0028 28.3989 14.4639 44.6986 7.2195 24.1665 34.2726 6.4543 3.6395 19.2044 26.1676 5.6885 22.5545 2.2714 6.3282 0.2546 3.8674 9.5426 1.5295 2.0582 0.2517 13.2089 30.3491 13.7786 24.4456 5.0290 56.4084 4.1398 47.7772 18.0389 11.5822 29.2785 3.1344 28.5619 1.1910 12.1783 0.4244 6.3494 0.3628 14.4664 5.9272 1.6248 7.1459 16.3327 5.2190 6.1260 8.4887 1.9249 1.3839 4.4731 12.3012 2.2778 3.2803 5.1359 1.6684 3.7202 15.7385 7.8527 9.8757 15.0143 23.8942 36.8858 10.9459 6.3010 1.0835 0.9553 11.8180 4.6354 72.4248 11.8390 0.9226 8.5627 21.4064 2.5604 1.0168 5.0711 2.5266 42.4113 94.8398 48.9321 72.8442 10.6110 13.0463 48.1367 77.3422 2.2204 5.4165 13.6375 9.1226 76.6925 15.9264 94.2119 51.1526 7.5393 13.4326 2.8517 12.8802 39.4137 1.0292 20.6157 5.9267 2.4490 237.7051 17 8 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 1 1 0.03 0.22 0.00 0.07 -0.12 -0.01 0.03 -0.05 0.02 0.06 -0.03 0.01 0.05 -0.07 -0.01 0.06 0.00 0.00 0.02 -0.03 0.05 0.03 -0.08 -0.02 0.08 0.02 0.00 0.09 0.05 -0.02 -0.06 -0.06 0.03 0.03 -0.02 0.00 0.11 0.07 -0.03 -0.07 -0.09 0.00 -0.14 -0.07 0.03 0.08 0.06 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