Gaussian 09 GINC-KIMIK2068 CBGUSER 000213429 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 321.6724999999998 0 1 AuxInfo=1/0/N:11,12,8,9,17,18,15,16,22,23,20,21,5,6,7,10,24,19,13,14,1,4,2,3/E:(1,2)(3,4)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:50ClOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s2s7;s8;s9;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20679.inp" -scrdir="/scratch/" chk=000213429.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 000213429 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 35 16 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 10 13 14 19 5 6 7 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 41 42 14 15 16 17 43 18 44 18 45 46 20 21 22 47 23 48 24 49 24 50 1.7269 1.4674 1.366 1.4008 1.3894 1.4995 1.4996 1.4948 1.5394 1.1106 1.1127 1.5396 1.1105 1.1119 1.5369 1.1179 1.1088 1.5252 1.1089 1.1079 1.5252 1.1083 1.1087 1.1037 1.0993 1.0956 1.098 1.0959 1.096 1.0959 1.0965 1.4217 1.3988 1.3923 1.401 1.0861 1.4016 1.09 1.3957 1.0904 1.0881 1.4014 1.4087 1.3965 1.0878 1.3919 1.0885 1.3965 1.0911 1.4007 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 10 14 5 5 6 4 4 4 8 8 25 4 4 4 9 9 27 4 4 4 10 10 29 5 5 5 11 11 31 6 6 6 12 12 33 2 2 2 7 7 35 8 8 8 37 37 38 9 9 9 40 40 41 2 2 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 19 6 7 7 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 7 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 14 15 15 13 16 16 17 43 43 18 44 44 18 45 45 17 46 46 20 21 21 22 47 47 23 48 48 24 49 49 24 50 50 22 23 23 118.4344 118.1601 112.0918 111.7661 111.4287 108.9948 112.8928 108.8313 110.4504 109.2488 106.335 109.0743 112.9713 108.7418 110.3284 109.08 106.5483 106.8534 111.9793 113.9066 108.2251 110.5803 105.2201 111.2767 110.1854 109.3234 109.9478 110.4936 105.4539 111.241 110.1041 109.4091 110.1479 110.3913 105.385 101.4364 109.527 108.2521 112.4255 113.6093 111.0433 111.9357 111.7083 111.162 107.4915 107.1658 107.1158 111.7986 111.845 110.9859 107.4865 107.206 107.2701 114.3849 126.2421 119.3712 121.9747 116.6772 121.0244 119.2218 120.9372 119.8364 119.0252 119.6409 121.3328 121.1053 119.1019 119.7927 120.248 119.5202 120.2317 124.6311 112.9052 122.409 118.5055 120.8279 120.6658 118.548 119.7065 121.745 119.1812 120.3446 120.4741 119.098 120.4952 120.4063 118.8916 118.8551 122.253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 19 19 14 14 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 2 2 15 15 2 2 14 14 3 3 13 13 13 13 43 43 14 14 44 44 15 15 45 45 3 3 21 21 3 3 20 20 19 19 47 47 19 19 48 48 20 20 49 49 21 21 50 50 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 13 13 14 14 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 11 12 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 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 35 36 14 15 13 16 20 21 8 25 26 8 25 26 9 27 28 9 27 28 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 2 35 36 2 35 36 2 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 16 3 16 17 43 17 43 18 44 18 44 18 45 18 45 17 46 17 46 16 46 16 46 22 47 22 47 23 48 23 48 24 49 24 49 24 50 24 50 1 23 1 23 1 22 1 22 -168.8924 -49.8992 71.3077 167.6849 -12.8152 -62.7176 123.7556 -18.5449 164.0987 -156.4279 80.447 -37.3651 77.6541 -45.4709 -163.2831 76.488 -46.5922 -164.6589 -157.4103 79.5096 -38.5572 -129.9017 -11.5641 107.6833 103.8174 -137.8451 -18.5977 -174.9375 -52.7128 62.7396 -50.3652 71.8595 -172.6881 66.2604 -171.5149 -56.0626 176.8688 -60.7329 54.6398 -58.4875 63.9109 179.2836 58.2268 -179.3748 -64.0021 151.163 34.2648 -92.9147 30.4013 -86.4969 146.3236 -84.362 158.7398 31.5603 -55.2271 65.376 -175.0339 -177.589 -56.986 62.6041 66.4172 -172.9798 -53.3897 -60.5473 60.0492 179.8072 177.0796 -62.3239 57.4341 61.1114 -178.2921 -58.5341 5.7254 178.9745 -173.8118 -0.5627 -178.796 0.4286 0.6813 179.906 173.6146 -6.0025 0.022 -179.595 -0.2775 179.6099 -179.5108 0.3766 0.3917 -179.7097 -179.9979 -0.0993 -0.2681 179.834 179.8453 -0.0526 -177.677 2.6385 -0.5616 179.7539 177.8989 -2.337 0.4754 -179.7605 0.0139 -179.9148 179.699 -0.2297 0.1563 179.9159 -179.6028 0.1568 -179.1726 0.6212 0.756 -179.4502 179.0858 -0.7081 -0.674 179.5322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 300 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 50 50 50 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= 20100 NPrTT= 100262 LenC2= 17231 LenP2D= 52554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.12D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00210 0.00251 0.00291 0.00373 0.00420 0.00430 0.00490 0.00887 0.01344 0.01451 0.01824 0.01931 0.02003 0.02015 0.02035 0.02077 0.02090 0.02097 0.02100 0.02104 0.02110 0.02119 0.02121 0.02124 0.02134 0.02136 0.02151 0.02152 0.02253 0.02698 0.03534 0.03559 0.03841 0.04250 0.04661 0.04809 0.04825 0.05280 0.05366 0.05452 0.05505 0.05530 0.05531 0.05542 0.05559 0.05896 0.08190 0.08274 0.08803 0.09302 0.09376 0.11188 0.11690 0.12115 0.12172 0.12857 0.12899 0.13207 0.15899 0.15947 0.15985 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16006 0.16012 0.16020 0.16022 0.16061 0.17871 0.19688 0.20885 0.21333 0.21893 0.21987 0.22007 0.22144 0.22157 0.22480 0.22719 0.23117 0.24033 0.24446 0.24574 0.24945 0.25015 0.25314 0.26474 0.27439 0.28581 0.28861 0.29122 0.29888 0.30297 0.31603 0.31898 0.32323 0.32394 0.32444 0.32545 0.32603 0.32714 0.32741 0.32769 0.32819 0.32891 0.33204 0.33318 0.33803 0.33907 0.34084 0.34130 0.34135 0.34167 0.34170 0.34678 0.34738 0.34771 0.34813 0.34976 0.35026 0.35063 0.35272 0.37019 0.38287 0.41382 0.41722 0.41931 0.44008 0.44690 0.45001 0.45407 0.45740 0.45871 0.46087 0.46526 0.46931 0.48688 0.51255 0.57714 RFO step: Lambda=-2.54619445D-08. 1 2 3 0.00217259 0.00000119 0.00000000 0.00000040 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 3.45495 2.79235 2.63617 2.68121 2.67055 2.80771 2.80921 2.80133 2.91739 2.11591 2.09055 2.91797 2.11627 2.09300 2.89981 2.08609 2.10470 2.91820 2.09418 2.09104 2.91786 2.09326 2.09142 2.09245 2.09570 2.09124 2.09087 2.08796 2.09137 2.09106 2.08802 2.69614 2.67669 2.65605 2.67272 2.06716 2.67362 2.06811 2.66742 2.06987 2.06814 2.67115 2.67049 2.66970 2.06740 2.66500 2.06654 2.65979 2.06719 2.66335 2.06670 2.06094 2.09972 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0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00005 -0.00004 -0.00001 0.00009 -0.00009 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00007 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00024 -0.00011 -0.00013 0.00065 0.00072 0.00027 0.00038 0.00035 0.00031 0.00030 0.00026 0.00025 0.00001 -0.00003 -0.00004 -0.00080 -0.00080 -0.00079 -0.00044 -0.00043 -0.00043 0.00059 0.00075 0.00077 0.00023 0.00039 0.00041 -0.00017 -0.00016 -0.00016 -0.00007 -0.00006 -0.00006 -0.00016 -0.00015 -0.00015 -0.00047 -0.00049 -0.00045 -0.00043 -0.00046 -0.00042 -0.00047 -0.00049 -0.00045 0.00077 0.00067 0.00071 0.00060 0.00050 0.00055 0.00064 0.00054 0.00058 -0.00023 -0.00023 -0.00024 -0.00024 -0.00024 -0.00025 -0.00023 -0.00023 -0.00023 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00002 0.00001 0.00003 0.00027 0.00016 0.00021 0.00010 -0.00013 -0.00007 -0.00006 -0.00001 -0.00016 -0.00014 -0.00007 -0.00004 -0.00001 0.00002 -0.00006 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00003 0.00004 0.00008 0.00008 -0.00001 0.00002 -0.00005 -0.00002 -0.00004 -0.00004 -0.00005 -0.00004 0.00000 0.00002 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00001 3.45498 2.79237 2.63616 2.68120 2.67056 2.80763 2.80916 2.80135 2.91742 2.11592 2.09055 2.91799 2.11628 2.09301 2.89981 2.08609 2.10470 2.91821 2.09417 2.09104 2.91787 2.09326 2.09142 2.09244 2.09571 2.09124 2.09087 2.08796 2.09137 2.09105 2.08802 2.69615 2.67670 2.65607 2.67272 2.06716 2.67363 2.06811 2.66741 2.06987 2.06815 2.67113 2.67050 2.66972 2.06739 2.66501 2.06654 2.65978 2.06719 2.66335 2.06669 2.06092 2.09986 1.98813 1.98519 1.97802 1.97326 1.94600 1.88473 1.90743 1.89108 1.85675 1.97630 1.94457 1.88645 1.90853 1.89039 1.85254 1.91450 1.91754 1.96795 1.89473 1.90500 1.86225 1.95747 1.91555 1.89144 1.90828 1.92949 1.85898 1.95756 1.91624 1.89151 1.91097 1.92898 1.85577 1.86079 1.92808 1.91198 1.92252 1.93944 1.90102 1.94121 1.93982 1.94054 1.87917 1.87981 1.88048 1.94078 1.94137 1.94064 1.87788 1.87991 1.88038 2.02569 2.18230 2.07518 2.11239 2.05947 2.10587 2.09706 2.09797 2.08809 2.09758 2.06349 2.12209 2.10488 2.08145 2.09685 2.08565 2.09363 2.10390 2.15916 2.01347 2.10956 2.08436 2.10429 2.09453 2.09038 2.07972 2.11308 2.08122 2.09951 2.10245 2.07662 2.10297 2.10359 2.08014 2.07884 2.12421 -3.11740 -1.02860 1.06560 -3.12293 0.01358 -1.15579 2.09713 -0.25421 2.93500 -2.65259 1.47324 -0.56054 1.32782 -0.82954 -2.86331 1.36450 -0.79551 -2.82443 -2.61245 1.51072 -0.51820 -2.43341 -0.35191 1.72283 1.54211 -2.65958 -0.58484 -3.11370 -0.98893 1.03463 -0.93526 1.18951 -3.07011 1.08107 -3.07735 -1.05379 -3.11215 -0.98341 1.03673 -0.93251 1.19623 -3.06682 1.07903 -3.07541 -1.05527 -3.06264 1.12815 -0.98021 1.12509 -0.96732 -3.07567 -0.89847 -2.99087 1.18396 -1.04287 1.05069 -3.13773 3.11139 -1.07823 1.01653 1.07021 -3.11942 -1.02465 -1.02646 1.06622 -3.12122 3.12498 -1.06553 1.03022 1.08640 -3.10411 -1.00836 0.09040 3.11771 -3.04644 -0.01913 -3.12344 0.00509 0.01294 3.14147 3.04350 -0.09067 0.01280 -3.12137 -0.00053 3.13566 -3.12913 0.00705 -0.00011 -3.14078 3.13380 -0.00687 -0.00603 3.13464 3.14102 -0.00150 -3.09817 0.04134 -0.00670 3.13280 3.10063 -0.04384 0.00518 -3.13929 0.00284 3.14104 -3.13668 0.00151 0.00020 3.14023 -3.13846 0.00157 -3.13943 0.00254 0.00557 -3.13565 3.13790 -0.00407 -0.00214 3.13908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.008751 0.002173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.861083e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 10 13 14 19 5 6 7 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 41 42 14 15 16 17 43 18 44 18 45 46 20 21 22 47 23 48 24 49 24 50 1.8283 1.4776 1.395 1.4188 1.4132 1.4858 1.4866 1.4824 1.5438 1.1197 1.1063 1.5441 1.1199 1.1076 1.5345 1.1039 1.1138 1.5442 1.1082 1.1065 1.5441 1.1077 1.1067 1.1073 1.109 1.1066 1.1064 1.1049 1.1067 1.1065 1.1049 1.4267 1.4164 1.4055 1.4143 1.0939 1.4148 1.0944 1.4115 1.0953 1.0944 1.4135 1.4132 1.4127 1.094 1.4103 1.0936 1.4075 1.0939 1.4094 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 10 14 5 5 6 4 4 4 8 8 25 4 4 4 9 9 27 4 4 4 10 10 29 5 5 5 11 11 31 6 6 6 12 12 33 2 2 2 7 7 35 8 8 8 37 37 38 9 9 9 40 40 41 2 2 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 19 6 7 7 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 7 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 14 15 15 13 16 16 17 43 43 18 44 44 18 45 45 17 46 46 20 21 21 22 47 47 23 48 48 24 49 49 24 50 50 22 23 23 118.0832 120.3049 113.9034 113.7343 113.3327 113.0577 111.4926 107.9871 109.2896 108.3542 106.3856 113.2292 111.4146 108.0875 109.3541 108.3126 106.1425 109.6936 109.8617 112.7568 108.5545 109.155 106.7007 112.1551 109.7525 108.3708 109.3358 110.5527 106.5121 112.1635 109.7902 108.3751 109.4905 110.5214 106.3268 106.6091 110.4704 109.5509 110.1491 111.1283 108.9204 111.2233 111.1437 111.1835 107.668 107.7056 107.7443 111.1999 111.2319 111.1893 107.594 107.711 107.7379 116.0602 125.0392 118.8999 121.0259 118.0039 120.6583 120.1514 120.206 119.6383 120.1817 118.2291 121.5878 120.6013 119.2574 120.1405 119.4992 119.9561 120.5447 123.7083 115.3672 120.8676 119.4266 120.5663 120.007 119.7701 119.1599 121.0697 119.2449 120.2927 120.4622 118.9827 120.4912 120.5261 119.1843 119.1088 121.7069 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 19 19 14 14 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 2 2 15 15 2 2 14 14 3 3 13 13 13 13 43 43 14 14 44 44 15 15 45 45 3 3 21 21 3 3 20 20 19 19 47 47 19 19 48 48 20 20 49 49 21 21 50 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 13 13 14 14 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 11 12 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 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 35 36 14 15 13 16 20 21 8 25 26 8 25 26 9 27 28 9 27 28 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 2 35 36 2 35 36 2 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 16 3 16 17 43 17 43 18 44 18 44 18 45 18 45 17 46 17 46 16 46 16 46 22 47 22 47 23 48 23 48 24 49 24 49 24 50 24 50 1 23 1 23 1 22 1 -178.6006 -58.9282 61.0619 -178.968 0.7373 -66.2372 120.1354 -14.5852 168.1453 -151.9995 84.3954 -32.1306 76.0779 -47.5273 -164.0532 78.2259 -45.5341 -161.7824 -149.6574 86.5827 -29.6656 -139.4578 -20.206 98.667 88.343 -152.4052 -33.5322 -178.3921 -56.6523 59.2891 -53.5823 68.1575 -175.9011 61.9497 -176.3105 -60.3692 -178.2858 -56.3168 59.4263 -53.4042 68.5648 -175.6921 61.851 -176.18 -60.4369 -175.52 64.5998 -56.2023 64.4283 -55.452 -176.2541 -51.5153 -171.3955 67.8023 -59.7387 60.2133 -179.765 178.2835 -61.7646 58.2572 61.3314 -178.7166 -58.6949 -58.8143 61.0875 -178.8356 179.0459 -61.0522 59.0246 62.2451 -177.853 -57.7762 5.1638 178.6223 -174.5606 -1.102 -178.9525 0.2958 0.7451 179.9934 174.3889 -5.1871 0.7371 -178.8389 -0.0298 179.6588 -179.2824 0.4062 -0.0061 -179.9552 179.5554 -0.3938 -0.3478 179.6011 179.9664 -0.0848 -177.514 2.3662 -0.3885 179.4917 177.6536 -2.5132 0.2998 -179.8669 0.1652 179.9702 -179.7157 0.0892 0.0114 179.9209 -179.8186 0.0909 -179.8761 0.1462 0.3193 -179.6584 179.7871 -0.2352 -0.1224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.6724999999998 AuxInfo=1/0/N:11,12,8,9,17,18,15,16,22,23,20,21,5,6,7,10,24,19,13,14,1,4,2,3/E:(1,2)(3,4)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:50ClOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s2s7;s8;s9;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.241278 0.000000 5.856529 2.730751 0.000000 6.242680 3.582298 5.980810 0.000000 5.246528 4.434489 6.404409 1.499526 0.000000 7.445149 4.628738 7.138151 1.499640 2.487764 0.000000 5.899293 2.325820 4.674042 1.494789 2.478979 2.474117 0.000000 4.616462 4.358698 5.992902 2.474045 1.539375 3.786032 3.115933 0.000000 8.353483 5.762781 8.346468 2.475529 3.113044 1.539580 3.780042 4.200960 0.000000 6.718975 1.467371 4.186488 2.434838 3.600391 3.359212 1.536867 3.784381 4.372367 0.000000 3.851562 5.598400 6.775215 3.834789 2.529761 4.993046 4.427201 1.525162 5.314568 5.223150 0.000000 9.673565 6.938716 9.564893 3.836777 4.491363 2.529392 4.960918 5.689832 1.525161 5.538547 6.722736 0.000000 6.970603 1.365977 2.468349 4.728722 5.575453 5.784930 3.623750 5.248854 6.767645 2.434721 6.451735 7.944081 0.000000 6.719582 2.343256 1.400780 5.810611 6.439185 6.954449 4.612464 5.961381 8.014216 3.692958 6.941803 9.229944 1.421738 0.000000 8.163675 2.466131 3.728021 5.228359 6.231407 6.151519 4.376996 5.881060 6.903632 2.908679 7.184644 8.005661 1.398807 2.434916 0.000000 7.723019 3.639690 2.377354 7.063543 7.702546 8.204107 5.935350 7.099322 9.174641 4.872835 8.036196 10.384387 2.449529 1.392273 2.825531 0.000000 9.002146 3.708975 4.175775 6.593193 7.530133 7.537710 5.751584 7.031101 8.226376 4.303850 8.246022 9.318304 2.415176 2.780184 1.401039 2.425503 0.000000 8.814800 4.165046 3.662506 7.395452 8.180761 8.452972 6.410221 7.572420 9.262365 5.111492 8.631895 10.417321 2.805078 2.407561 2.435409 1.401556 1.395683 0.000000 4.473121 2.885894 1.389418 5.441588 5.561919 6.713164 4.271885 5.046469 7.900744 4.154009 5.622151 9.201362 3.081111 2.393679 4.413222 3.454363 5.053985 4.677905 0.000000 3.992270 3.075450 2.471319 5.027806 4.954473 6.448238 4.169225 4.110973 7.438792 4.034461 4.601487 8.850491 3.252238 2.873914 4.390975 3.827870 5.055274 4.831235 1.401386 0.000000 3.989915 3.802478 2.332024 5.905200 5.862763 7.059435 4.709543 5.551540 8.362077 4.972018 5.915242 9.588414 4.267222 3.611755 5.651418 4.640700 6.347079 5.935064 1.408661 2.462571 0.000000 2.695014 4.078827 3.712410 5.085690 4.597854 6.518789 4.493316 3.640626 7.439059 4.756780 3.685123 8.879065 4.516189 4.260921 5.624731 5.208590 6.364352 6.194029 2.404618 1.396531 2.823136 0.000000 2.697973 4.647769 3.618921 5.952160 5.563023 7.122729 4.997365 5.208629 8.359638 5.569983 5.231084 9.612937 5.288368 4.784305 6.648339 5.825675 7.424045 7.081107 2.407412 2.825209 1.391874 2.449536 0.000000 1.726928 4.738703 4.130304 5.545396 4.921758 6.845626 4.876725 4.273594 7.899097 5.453216 4.079500 9.253830 5.366484 5.020010 6.614294 6.038834 7.409583 7.169697 2.746279 2.408836 2.407400 1.396546 1.400724 0.000000 4.657502 4.647203 6.325933 2.185833 1.110648 2.955286 2.676088 2.190421 3.844516 4.053789 2.714892 5.048350 5.887285 6.594982 6.734428 7.920119 8.036338 8.559786 5.387386 4.951568 5.419799 4.457749 4.973861 4.460801 0.000000 5.959758 5.456825 7.509406 2.136330 1.112727 2.565783 3.414573 2.176517 2.681779 4.476331 2.823326 3.963314 6.568723 7.495719 7.106022 8.733461 8.403415 9.135299 6.664415 6.001255 6.945282 5.559902 6.565977 5.861449 1.779570 0.000000 7.333538 5.213221 7.530034 2.186769 2.694145 1.110487 2.934212 4.189948 2.188921 4.118540 5.165202 2.774486 6.472755 7.533505 6.994890 8.845876 8.394116 9.221472 7.016465 6.850151 7.145810 6.783655 7.082929 6.889525 2.767031 2.671517 0.000000 8.105542 4.398820 6.993549 2.134635 3.423641 1.111870 2.554963 4.597000 2.173868 3.113590 5.910473 2.753506 5.487129 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4.986987 6.903291 6.221778 3.108634 2.565594 5.808411 4.476745 7.342659 7.912974 8.409890 0.000000 11.636863 7.127810 9.471293 4.215194 4.662957 2.840763 5.300436 6.005275 2.201378 5.970289 6.834675 1.106539 8.107614 9.267065 8.246729 10.371335 9.481682 10.474653 9.652143 9.945653 9.892463 10.452428 10.403463 10.661283 5.027567 4.036112 2.575687 3.203307 6.161888 5.206014 6.712084 5.985473 2.543227 3.117151 6.469929 5.431925 6.472750 7.137166 7.814891 1.785934 0.000000 12.568483 7.521360 10.031487 4.720958 5.290255 3.526015 5.911647 6.345929 2.199624 6.227034 7.271118 1.104932 8.299849 9.577930 8.132284 10.542859 9.260781 10.405978 10.322075 10.493819 10.778899 11.102418 11.373791 11.514750 5.959466 4.626906 3.787205 3.803873 6.812582 6.075166 7.080843 6.007548 2.528742 2.536221 6.505298 5.547046 6.865854 7.812243 8.107083 1.785971 1.786140 0.000000 8.880477 2.774710 4.651260 4.720337 5.960853 5.244886 4.114472 6.003795 5.741305 2.589228 7.509173 6.727560 2.182201 3.445500 1.093896 3.922058 2.174205 3.440890 5.268364 5.140722 6.486924 6.283374 7.426194 7.318520 6.599172 6.646733 6.228228 4.694705 4.599955 4.666240 5.511601 5.695066 6.437070 5.016801 2.333475 2.388620 8.127137 7.983371 7.790974 6.383223 7.553964 7.282865 0.000000 7.926405 4.544675 2.607278 8.265691 9.343377 8.834026 6.946970 9.436619 9.887406 5.869891 10.723317 10.706813 3.439264 2.151358 3.922218 1.094399 3.445023 2.195797 3.653188 4.149297 4.681510 5.455944 5.870099 6.175534 9.451559 10.299898 9.424401 8.092676 7.010717 6.881703 8.569371 9.590999 10.650325 9.490610 6.131255 6.101658 11.607708 10.758054 10.961695 10.159169 11.258115 11.513089 5.016061 0.000000 10.197916 4.657995 5.326347 7.206969 8.436549 7.656563 6.500578 8.372866 8.072333 4.969289 9.833722 8.897717 3.440305 3.911841 2.171259 3.436935 1.095328 2.178268 6.229437 6.139952 7.558080 7.420185 8.630586 8.550599 9.045231 9.131063 8.621376 6.990487 6.892698 6.925647 7.786459 8.015019 8.813833 7.266368 4.722636 4.745240 10.498542 10.309031 9.989698 8.405637 9.779450 9.359899 2.490637 4.358711 0.000000 9.822956 5.330125 4.596457 8.681377 9.877028 9.180764 7.634990 9.853993 9.896858 6.232014 11.251341 10.688225 3.938776 3.434706 3.448043 2.178487 2.181826 1.094415 5.643974 5.775941 6.881809 7.109757 8.033479 8.112319 10.259242 10.717113 9.989983 8.422015 7.868268 7.818986 9.089468 9.719475 10.682861 9.250724 6.215687 6.205674 12.049371 11.528656 11.406589 10.109901 11.442146 11.301963 4.345710 2.534611 2.517727 0.000000 4.975624 3.069615 2.764366 6.084461 6.694463 7.181638 4.785412 6.375301 8.308933 4.132336 7.419213 9.526260 2.886378 2.641014 3.779102 3.415335 4.348543 4.205390 2.183510 1.094021 3.450556 2.176838 3.932632 3.426648 6.744017 7.766401 7.742411 6.890236 4.306689 5.099322 5.339792 6.674187 8.733476 8.020028 4.035722 4.998401 8.427005 7.398432 7.489418 9.369182 9.986386 10.349388 4.436697 3.852589 5.274752 5.061666 0.000000 4.984672 4.360341 2.572129 7.018593 7.663563 7.547562 5.585517 8.112607 9.030494 5.629762 9.033327 9.790450 4.733191 3.973255 6.124845 4.916242 6.772027 6.268771 2.167692 3.440459 1.093568 3.926048 2.185528 3.430674 7.197975 8.640849 7.577322 7.048565 5.373334 4.975170 7.329421 8.784765 9.621618 9.178486 6.350548 6.187670 9.891189 8.600932 9.526671 9.438832 9.878102 10.838960 6.861571 4.791627 7.863562 7.076616 4.342029 0.000000 2.927414 4.833842 4.663879 6.764025 6.839487 8.060926 5.610473 6.254771 9.246511 5.577526 6.813271 10.576930 5.169203 5.017475 6.104310 5.851288 6.800861 6.697910 3.435687 2.179804 3.926575 1.093909 3.448634 2.176884 6.640074 7.928829 8.416718 8.064229 4.710686 5.942899 5.161839 6.799190 9.416145 9.141479 5.405841 6.636499 7.910157 6.544388 6.712485 10.633847 10.866290 11.421665 6.549909 6.096373 7.661977 7.496416 2.511658 5.019951 0.000000 2.928543 5.755978 4.566856 7.627559 7.800145 8.401854 6.319683 8.026539 9.913547 6.776935 8.548050 10.829527 6.402593 5.844872 7.793791 6.851356 8.571662 8.168276 3.437572 3.932240 2.179465 3.448541 1.093648 2.179049 7.108615 8.796696 8.277191 8.214543 5.713197 5.849936 7.208895 8.889648 10.257616 10.187416 7.312298 7.588566 9.460439 7.881856 8.933356 10.710266 10.779884 11.881280 8.400387 6.742516 9.645039 8.995474 5.026247 2.529559 4.347776 0.000000 0.1918174 0.1258175 0.0858425 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= 287 287 287 287 287 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20100 NPrTT= 100262 LenC2= 16583 LenP2D= 49740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.53D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 282 282 283 283 283 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1441.07613128376 -1441.20978868541 -0.133657401650 -1441.48860749660 -0.278818811189 -1441.48467457913 0.003932917466 -1441.52534821405 -0.040673634920 -1441.52885089377 -0.003502679719 -1441.52903154580 -0.000180652035 -1441.52906340956 -0.000031863755 -1441.52906045154 0.000002958016 -1441.52906681841 -0.000006366867 -1441.52906433517 0.000002483245 -1441.52906838153 -0.000004046369 -1441.52906844632 -0.000000064782 -1441.52906844796 -0.000000001643 -1441.52906844806 -0.000000000103 -1441.52906844812 -0.000000000061 -1441.52906845 16 1.436192389047e+03 -7.814623990151e+03 2.718430944208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 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. -5.11997750e-01 9.80860432e-01 1.70524458e-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 50 17 8 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 -0.028181628 -0.038346044 0.004600754 -0.001673399 -0.001343432 -0.006098049 0.002953531 0.006532715 -0.001925053 -0.009883098 -0.007493086 -0.023096847 0.001866001 0.010157335 0.009235030 0.005140586 0.003282942 0.014644534 -0.003720175 0.000701637 0.011876424 -0.000354898 0.001778385 0.000955144 0.000756533 0.000505577 0.000264050 0.007192891 -0.012165034 -0.010312037 0.002404540 -0.005423825 0.002097624 -0.006251764 0.002735525 0.002511863 0.011444182 -0.007375108 -0.002841308 0.008494001 0.005164313 0.000916513 -0.003757316 0.003396210 0.002210201 0.003767207 0.000096720 0.000657550 0.000027638 0.010177261 0.006620153 0.011185157 0.002069407 0.005281592 0.002255043 -0.005451634 -0.012643999 0.003769696 0.004764724 0.001599263 0.000845472 0.001421222 0.002404762 -0.001825987 -0.000845867 0.005818567 -0.001238050 -0.005276821 -0.006141910 0.014586560 0.018214924 -0.002615642 0.002008810 -0.001718434 -0.003797261 0.004852920 -0.000180190 -0.000366594 -0.001922651 -0.003379787 -0.002923028 -0.000625618 -0.002095629 0.002415608 -0.003833099 0.007838666 0.004188504 -0.003074699 0.001502202 -0.000071504 -0.002263305 -0.000660423 -0.001661427 -0.002111376 0.001010416 -0.001738282 -0.000499469 0.000626805 -0.001597121 0.001689556 -0.000645351 -0.002689885 -0.004372690 -0.000819386 -0.000442693 -0.003967039 0.006438626 0.000189027 -0.007266299 0.000530616 0.001173845 0.000878606 -0.002515752 -0.003815327 0.002769763 -0.002811303 0.005597511 0.003826801 0.005005197 -0.002757232 -0.003050585 -0.003716864 -0.005138814 -0.004534010 0.002343226 0.003510264 -0.004628763 0.002810720 0.000119487 0.001195468 -0.002226634 -0.001480560 0.000368903 0.003006402 0.001863142 0.003784418 0.001519552 0.002246732 0.001069386 0.002287519 0.003055947 0.001742260 0.001447644 -0.001944209 -0.000863131 -0.000916984 0.001425727 -0.000976882 -0.001958904 -0.001381039 0.038346044 0.006466613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1441.54852504530 -1441.54853713858 -0.000012093280 -1441.54853708733 0.000000051241 -1441.54853718381 -0.000000096476 -1441.54853718881 -0.000000005001 -1441.54853719076 -0.000000001948 -1441.54853719075 0.000000000015 -1441.54853719077 -0.000000000027 -1441.54853719 8 1.435205548889e+03 -7.575092413386e+03 2.599171329452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 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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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 49 H 1S 2S 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 O 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|49 H 1S|2S|50 H 1S|2S 0.74383 1.22403 0.97448 1.01056 1.08599 0.92886 1.80122 1.78357 1.80284 0.22804 0.22886 0.22737 0.89726 0.67853 0.92366 0.96044 0.60554 0.96749 1.13231 0.85936 0.94240 0.91220 0.96189 1.22305 1.24903 0.15512 0.40544 0.41976 1.13226 0.85942 0.93834 0.91293 1.30429 0.98638 1.16014 0.44851 0.19833 0.35951 1.15934 0.83097 0.82159 0.76643 0.89609 0.98091 1.14409 0.05576 0.13294 0.32756 1.17437 0.81421 0.73406 0.62581 0.87372 0.85274 0.89424 0.15064 0.09755 0.11966 1.17437 0.81421 0.73442 0.62522 0.90912 0.85540 0.85458 0.13696 0.09280 0.13940 1.17431 0.81414 0.73065 0.65923 0.79914 0.91172 0.92916 0.03251 0.15914 0.20315 1.17431 0.81425 0.72714 0.60057 0.89431 0.88732 0.87124 0.15759 0.11521 0.12070 1.17431 0.81425 0.72735 0.59685 0.89506 0.87455 0.88314 0.13856 0.11495 0.13854 1.17446 0.81404 0.75142 0.62100 0.71438 0.93089 0.92730 0.03079 0.15855 0.18045 1.17425 0.81439 0.72413 0.68529 0.89654 0.88782 0.91729 0.18864 0.16994 0.22484 1.17425 0.81439 0.72417 0.68470 0.90942 0.89651 0.89564 0.21049 0.18927 0.18437 1.17441 0.81393 0.77336 0.29386 0.80914 0.86375 0.87451 -0.06515 0.08304 0.11035 1.17437 0.81395 0.76413 0.35234 0.94724 0.81139 0.79352 -0.02263 0.11167 0.09998 1.17432 0.81413 0.74674 0.53297 0.93991 0.85545 0.84247 0.09514 0.14477 0.19350 1.17438 0.81407 0.75374 0.54083 0.92214 0.85836 0.83903 0.15359 0.10709 0.17422 1.17441 0.81412 0.75283 0.54488 0.90427 0.86367 0.83689 -0.02617 0.18264 0.19162 1.17439 0.81419 0.75236 0.52634 0.92974 0.85362 0.83034 0.09455 0.11648 0.13796 1.17448 0.81404 0.77938 0.29501 0.81111 0.75650 0.95747 0.16808 -0.03978 -0.10585 1.17433 0.81413 0.75212 0.51031 0.80050 0.91226 0.91943 0.24739 0.07523 0.11281 1.17434 0.81411 0.75057 0.54644 0.79200 0.90198 0.93404 0.23319 0.05326 0.17276 1.17439 0.81410 0.75301 0.52622 0.78048 0.89887 0.93500 0.22406 0.00341 0.09628 1.17439 0.81413 0.75449 0.51351 0.78016 0.91419 0.92048 0.22334 0.05540 0.03205 1.17448 0.81403 0.74777 0.64558 0.84036 0.75140 0.94637 0.23664 -0.02171 -0.01670 0.51272 0.29956 0.51743 0.28120 0.51250 0.29958 0.51752 0.28192 0.51504 0.25561 0.51193 0.26550 0.51538 0.28849 0.51265 0.27426 0.51534 0.28845 0.51270 0.27730 0.51329 0.26263 0.51492 0.27016 0.51066 0.28229 0.51029 0.27864 0.51090 0.26852 0.51058 0.28152 0.51041 0.27995 0.51090 0.26854 0.51561 0.22966 0.51127 0.23126 0.51557 0.25727 0.51513 0.25321 0.51186 0.22958 0.51085 0.22993 0.51174 0.23623 0.51172 0.23355 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O 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 -0.072580 -0.260560 -0.300118 -0.115684 -0.336982 -0.336469 -0.413162 -0.362615 -0.357572 -0.303273 -0.683109 -0.683212 0.268783 0.154041 -0.339398 -0.337456 -0.239165 -0.229966 0.389557 -0.318526 -0.372695 -0.205802 -0.182130 -0.118216 0.187722 0.201371 0.187920 0.200557 0.229356 0.222566 0.196136 0.213083 0.196208 0.210001 0.224080 0.214926 0.207057 0.211068 0.220576 0.207901 0.209634 0.220566 0.254740 0.257474 0.227161 0.231657 0.258566 0.259217 0.252030 0.254735 0.00000 -7.50089260e-01 1.16048165e+00 4.58724323e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9065 2.9496 1.1660 3.7006 -143.1836 -160.9558 -146.5369 4.7665 4.0115 3.6000 7.0418 -10.7304 3.6885 4.7665 4.0115 3.6000 7.8912 247.4450 14.7456 -11.6187 81.3334 16.1700 11.0810 28.0031 27.3391 15.1994 -8674.7385 -7349.9119 -1278.6623 912.4981 387.2216 925.9301 -219.1623 313.1638 -214.6726 -2664.1456 -1747.6461 -1269.2341 -57.6744 166.1295 226.9278 0 -1441.5485372 6.086E-9 7.93E-6 5.2354266,-7.9777662,2.7423395,3.543749,2.9824601,2.6764799 C01 [X(C20H26Cl1N1O2)] -0.7500893 1.1604816 0.4587243 @ 0.000002874 0.000017939 -0.000004388 0.000019474 0.000015823 0.000016911 0.000008656 -0.000007317 0.000014907 -0.000018848 -0.000017708 -0.000023103 0.000020264 0.000028980 -0.000009346 0.000017731 -0.000013370 0.000007127 -0.000027011 0.000011185 0.000015028 -0.000004041 -0.000006743 0.000003199 -0.000004463 0.000010704 -0.000000688 -0.000004474 -0.000005343 0.000013485 -0.000003987 0.000007988 -0.000005942 0.000004859 -0.000001618 -0.000001566 -0.000018868 -0.000005644 -0.000003855 -0.000005950 0.000003764 -0.000013985 0.000002314 -0.000002813 0.000001539 0.000006393 -0.000007836 -0.000001181 0.000004186 -0.000004833 0.000001168 -0.000005423 -0.000000387 0.000005637 0.000007574 -0.000006651 0.000016147 0.000000403 0.000010336 -0.000001507 -0.000002430 -0.000006198 -0.000014233 -0.000002125 -0.000007556 -0.000005112 0.000000147 0.000002370 -0.000000138 -0.000007072 -0.000019468 0.000005804 -0.000006104 -0.000004074 0.000001576 -0.000004386 -0.000001816 -0.000001886 -0.000000918 0.000007655 0.000001387 0.000003009 0.000002183 -0.000002338 0.000005675 -0.000002690 -0.000004630 0.000007776 0.000002137 -0.000005199 -0.000004983 0.000005643 -0.000001328 -0.000000380 0.000000831 0.000000792 0.000000043 0.000000211 -0.000000061 -0.000000709 -0.000000066 0.000000948 0.000004367 -0.000002708 -0.000003289 0.000008316 0.000001900 -0.000008887 0.000002220 0.000000255 -0.000000730 -0.000002894 0.000003494 -0.000000094 -0.000004952 -0.000002133 -0.000004643 0.000000787 0.000001695 0.000001652 0.000004514 0.000005307 0.000000991 0.000003655 0.000002416 -0.000004735 -0.000000141 -0.000002572 0.000000051 0.000000551 -0.000000893 0.000006960 0.000001245 -0.000003749 0.000002047 0.000000081 -0.000004139 0.000003621 -0.000004361 -0.000003185 -0.000002099 0.000001074 0.000001059 0.000004654 -0.000002574 -0.000002885 -0.000001947 -0.000001093 0.000000520 0.000001284 321.6724999999998 AuxInfo=1/0/N:11,12,8,9,17,18,15,16,22,23,20,21,5,6,7,10,24,19,13,14,1,4,2,3/E:(1,2)(3,4)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:50ClOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s2s7;s8;s9;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000213429 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H26ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.6724999999998 0 1 AuxInfo=1/0/N:11,12,8,9,17,18,15,16,22,23,20,21,5,6,7,10,24,19,13,14,1,4,2,3/E:(1,2)(3,4)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:50ClOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s2s7;s8;s9;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11288.inp" -scrdir="/scratch/" chk=000213429-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 000213429 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 35 16 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 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 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 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| 0.000350 0.000060 0.097465 0.023961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.392474e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2099.1669906074 300 692 300 93 93 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 50 50 50 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 0 321.6724999999998 AuxInfo=1/0/N:11,12,8,9,17,18,15,16,22,23,20,21,5,6,7,10,24,19,13,14,1,4,2,3/E:(1,2)(3,4)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:50ClOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s2s7;s8;s9;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.569729 0.000000 6.032637 2.773366 0.000000 7.921984 3.731969 6.341322 0.000000 7.701082 4.827760 7.288071 1.485775 0.000000 9.067632 4.451410 6.953703 1.486569 2.491452 0.000000 6.811976 2.415458 4.897709 1.482400 2.485565 2.480529 0.000000 7.385170 5.130486 7.548473 2.527379 1.543818 3.811165 3.186237 0.000000 10.425378 5.613739 8.233011 2.530792 3.216996 1.544126 3.794328 4.299210 0.000000 7.312723 1.477647 4.249341 2.466856 3.697424 3.245888 1.534512 4.062145 4.256233 0.000000 7.546941 6.512639 8.748849 3.893216 2.562454 5.014710 4.546816 1.544243 5.401552 5.552264 0.000000 11.619535 6.650084 9.099203 3.895655 4.569510 2.562688 4.997223 5.775407 1.544066 5.417549 6.772523 0.000000 7.228313 1.395003 2.476976 4.914638 6.070382 5.551701 3.730399 6.233272 6.540844 2.463782 7.643506 7.511360 0.000000 6.923586 2.393813 1.418834 6.119759 7.198369 6.740554 4.797705 7.356054 7.837478 3.750704 8.678538 8.741217 1.426734 0.000000 8.424113 2.494247 3.754743 5.292699 6.518450 5.851918 4.410290 6.576385 6.543459 2.907452 8.049184 7.492593 1.416444 2.448510 0.000000 7.891791 3.695787 2.421006 7.361875 8.482890 7.935190 6.110104 8.566856 8.919269 4.923181 9.906921 9.770613 2.460925 1.405523 2.828244 0.000000 9.232542 3.763686 4.231378 6.697750 7.921010 7.204836 5.816649 7.912931 7.816960 4.320965 9.365546 8.682640 2.453400 2.816529 1.414341 2.441500 0.000000 9.003500 4.236140 3.722858 7.616977 8.806898 8.144027 6.545805 8.818974 8.916862 5.159138 10.222547 9.750742 2.844379 2.444726 2.454665 1.414820 1.411539 0.000000 4.623115 3.013832 1.413196 6.185423 6.875139 7.007467 4.710312 6.996103 8.363877 4.386102 8.027001 9.363526 3.162706 2.456372 4.504295 3.513320 5.152719 4.761554 0.000000 4.115547 3.202227 2.492449 6.104469 6.628641 7.165396 4.718098 6.439104 8.427304 4.360549 7.389569 9.598433 3.334666 2.929892 4.480105 3.878587 5.145108 4.904712 1.413514 0.000000 4.111891 3.971798 2.388579 6.654671 7.202542 7.383374 5.199765 7.466712 8.845745 5.233779 8.345557 9.756700 4.381182 3.697354 5.775646 4.715499 6.471428 6.035795 1.413160 2.458602 0.000000 2.798793 4.254173 3.761577 6.494735 6.711865 7.674068 5.204795 6.372374 8.960283 5.187356 7.053848 10.199201 4.632629 4.338062 5.743887 5.266362 6.468603 6.271667 2.440508 1.412743 2.832702 0.000000 2.799285 4.861571 3.693881 7.016945 7.282328 7.880012 5.647663 7.412698 9.356840 5.942195 8.053597 10.349836 5.435585 4.889560 6.803551 5.909572 7.566537 7.190561 2.442317 2.838624 1.410259 2.460203 0.000000 1.828279 4.959019 4.204810 6.928330 7.034338 8.003960 5.634607 6.874656 9.397699 5.903615 7.406082 10.547303 5.517461 5.124138 6.769554 6.116907 7.544879 7.270329 2.794842 2.433058 2.429272 1.407499 1.409386 0.000000 7.085246 5.015459 7.199864 2.163391 1.119691 2.982904 2.689055 2.186126 3.970910 4.137431 2.756462 5.139990 6.355513 7.329015 7.014183 8.680136 8.422284 9.171055 6.657201 6.497542 6.770679 6.437721 6.716655 6.542887 0.000000 8.721433 5.760653 8.281276 2.108672 1.106270 2.536903 3.401543 2.163978 2.794516 4.527577 2.803384 4.030637 6.967628 8.149980 7.304438 9.410400 8.696340 9.659522 7.933433 7.723683 8.237050 7.816467 8.327071 8.112785 1.782248 0.000000 9.064252 5.072448 7.357661 2.163261 2.680572 1.119883 2.988945 4.191470 2.187378 4.049383 5.154440 2.756544 6.272875 7.340999 6.739363 8.597351 8.098730 8.938876 7.323645 7.578500 7.490739 7.973449 7.892180 8.113028 2.790118 2.590419 0.000000 9.162348 3.943889 6.321350 2.111625 3.404011 1.107569 2.513042 4.624954 2.164657 2.899742 5.935891 2.802769 4.925849 6.069999 5.219849 7.207382 6.516928 7.407120 6.571271 6.889274 6.989130 7.572783 7.665318 7.922148 3.805006 3.614692 1.780602 0.000000 5.853275 2.673681 4.868938 2.127930 2.511324 3.381898 1.103910 2.809474 4.640208 2.156711 4.012736 5.926533 3.985306 4.902692 4.788830 6.241302 6.156300 6.782200 4.374283 4.156052 4.813452 4.396060 5.025426 4.816434 2.503615 3.590057 3.745915 3.580604 0.000000 6.786333 2.578956 4.647412 2.171468 3.103560 2.615508 1.113757 4.069394 4.116774 2.171810 5.288189 5.055784 3.926503 4.789050 4.801481 6.142088 6.157618 6.732681 4.523119 4.841853 4.776714 5.356423 5.299922 5.554623 2.985945 3.914684 2.801092 2.413920 1.779244 0.000000 6.466632 4.451833 6.707070 2.764124 2.183542 4.218609 2.878111 1.108192 4.938863 3.605911 2.178539 6.432371 5.511446 6.540452 5.950318 7.740966 7.253167 8.059719 6.071750 5.410252 6.600903 5.312171 6.524383 5.897836 2.573029 3.084466 4.657937 4.833548 2.213072 3.807214 0.000000 8.239268 5.361844 7.928016 2.761947 2.164386 3.931642 3.605365 1.106530 4.072123 4.141601 2.192914 5.588931 6.307766 7.540222 6.408509 8.651933 7.691646 8.725140 7.510267 6.905684 8.137520 6.973871 8.198628 7.634121 3.090678 2.477227 4.525141 4.717170 3.441563 4.600697 1.774694 0.000000 10.514313 6.254363 8.920627 2.765977 2.917065 2.183931 4.210782 3.870257 1.107703 4.854306 4.743697 2.180018 7.248282 8.558152 7.269414 9.678083 8.569599 9.689904 8.905758 8.842288 9.356475 9.228432 9.724473 9.651302 3.723378 2.181217 2.577465 3.085287 4.860522 4.647817 4.705199 3.608303 0.000000 10.613561 5.389248 8.075389 2.767079 3.644983 2.164860 3.903653 4.423357 1.106731 3.976413 5.663848 2.192511 6.134164 7.498788 5.919896 8.472538 7.123515 8.314966 8.294882 8.278352 8.942435 8.908537 9.530604 9.500136 4.556449 3.388439 3.091780 2.478124 4.762337 4.406466 4.958638 3.965892 1.772319 0.000000 7.445604 2.133989 4.785747 2.760156 3.774686 3.774669 2.179763 3.732219 4.516696 1.107277 5.229142 5.827171 2.762502 4.102191 2.852940 5.135554 4.210034 5.185806 4.820753 4.476650 5.809383 5.226316 6.407050 6.133550 4.391586 4.593783 4.680200 3.636606 2.466199 3.091098 3.210475 3.607719 4.959737 4.056080 0.000000 8.348280 2.123694 4.712963 2.708365 4.139176 2.985882 2.193495 4.708492 3.804195 1.108995 6.231130 4.773133 2.763979 4.087045 2.880451 5.116992 4.223938 5.179095 5.118405 5.266195 5.949404 6.201258 6.792455 6.885683 4.673622 4.769068 3.889198 2.367563 3.090220 2.577457 4.451433 4.642054 4.594694 3.421510 1.803406 0.000000 8.565774 7.275480 9.624821 4.222864 2.829829 5.091240 5.147687 2.201502 5.224641 6.188956 1.106639 6.480552 8.422457 9.525048 8.755353 10.757240 10.088140 11.018452 8.972824 8.406250 9.266414 8.119064 9.010318 8.434485 3.098284 2.619009 5.149375 6.114449 4.792973 5.837171 3.107795 2.560571 4.391877 5.573461 5.903689 6.725752 0.000000 6.865590 6.612429 8.624450 4.207751 2.832264 5.299004 4.646788 2.200347 5.913133 5.824977 1.106442 7.207837 7.823811 8.733921 8.407877 10.018801 9.740412 10.480530 7.787259 7.210097 7.928811 6.729913 7.498851 6.885652 2.565927 3.192569 5.248778 6.185367 3.983359 5.211667 2.544547 3.116676 5.322240 6.307337 5.654166 6.576489 1.786645 0.000000 7.599681 6.971368 9.127728 4.717724 3.525778 5.932846 5.254827 2.199684 6.251554 6.073869 1.104900 7.672723 7.989761 8.996078 8.322879 10.153470 9.566146 10.417939 8.347951 7.542911 8.747302 7.119516 8.388827 7.576863 3.782982 3.808444 6.175083 6.805671 4.621343 6.084908 2.521785 2.542387 5.589881 6.373552 5.581015 6.815079 1.785828 1.786109 0.000000 11.730552 6.377512 8.671992 4.219785 5.159129 2.822454 5.059890 6.388681 2.201102 5.279113 7.517944 1.106708 7.123116 8.291372 7.080416 9.248403 8.191643 9.209792 9.087187 9.447373 9.496604 10.173277 10.220202 10.525793 5.679866 4.808486 3.085278 2.609727 6.087998 4.986988 6.903291 6.221778 3.108634 2.565594 5.808411 4.476745 7.342659 7.912974 8.409889 0.000000 11.636862 7.127810 9.471293 4.215193 4.662957 2.840763 5.300436 6.005274 2.201378 5.970289 6.834674 1.106539 8.107614 9.267065 8.246729 10.371335 9.481682 10.474652 9.652143 9.945653 9.892463 10.452428 10.403463 10.661283 5.027567 4.036112 2.575687 3.203307 6.161888 5.206014 6.712084 5.985473 2.543227 3.117150 6.469929 5.431926 6.472750 7.137166 7.814891 1.785934 0.000000 12.568483 7.521360 10.031487 4.720957 5.290255 3.526015 5.911646 6.345929 2.199624 6.227034 7.271118 1.104932 8.299848 9.577929 8.132284 10.542858 9.260781 10.405977 10.322075 10.493819 10.778899 11.102418 11.373790 11.514750 5.959466 4.626905 3.787205 3.803872 6.812582 6.075166 7.080843 6.007548 2.528742 2.536220 6.505297 5.547046 6.865853 7.812242 8.107082 1.785971 1.786140 0.000000 8.880477 2.774709 4.651260 4.720337 5.960853 5.244886 4.114471 6.003794 5.741304 2.589228 7.509173 6.727560 2.182201 3.445500 1.093896 3.922058 2.174206 3.440890 5.268364 5.140721 6.486923 6.283373 7.426194 7.318520 6.599171 6.646733 6.228227 4.694705 4.599954 4.666239 5.511600 5.695066 6.437069 5.016801 2.333474 2.388619 8.127137 7.983370 7.790973 6.383223 7.553963 7.282864 0.000000 7.926405 4.544674 2.607277 8.265691 9.343377 8.834026 6.946970 9.436619 9.887405 5.869890 10.723317 10.706813 3.439264 2.151358 3.922218 1.094399 3.445022 2.195796 3.653188 4.149297 4.681510 5.455944 5.870100 6.175535 9.451558 10.299898 9.424400 8.092676 7.010717 6.881702 8.569370 9.590999 10.650324 9.490610 6.131254 6.101657 11.607708 10.758054 10.961694 10.159169 11.258115 11.513089 5.016060 0.000000 10.197916 4.657995 5.326347 7.206970 8.436549 7.656563 6.500578 8.372866 8.072333 4.969289 9.833722 8.897718 3.440305 3.911840 2.171259 3.436934 1.095328 2.178267 6.229437 6.139951 7.558080 7.420185 8.630586 8.550599 9.045231 9.131063 8.621376 6.990487 6.892698 6.925647 7.786459 8.015019 8.813832 7.266369 4.722635 4.745240 10.498542 10.309031 9.989697 8.405637 9.779451 9.359899 2.490638 4.358711 0.000000 9.822957 5.330125 4.596458 8.681378 9.877028 9.180764 7.634991 9.853994 9.896858 6.232014 11.251342 10.688225 3.938777 3.434706 3.448043 2.178487 2.181826 1.094416 5.643975 5.775941 6.881809 7.109757 8.033480 8.112320 10.259242 10.717113 9.989983 8.422015 7.868269 7.818986 9.089468 9.719475 10.682861 9.250724 6.215687 6.205674 12.049372 11.528657 11.406589 10.109902 11.442146 11.301963 4.345711 2.534611 2.517726 0.000000 4.975624 3.069615 2.764366 6.084462 6.694463 7.181638 4.785412 6.375302 8.308933 4.132336 7.419213 9.526260 2.886378 2.641015 3.779102 3.415335 4.348543 4.205390 2.183510 1.094021 3.450557 2.176838 3.932633 3.426648 6.744016 7.766402 7.742411 6.890236 4.306689 5.099322 5.339792 6.674187 8.733475 8.020029 4.035722 4.998401 8.427005 7.398432 7.489417 9.369182 9.986386 10.349388 4.436696 3.852589 5.274752 5.061667 0.000000 4.984672 4.360341 2.572129 7.018594 7.663563 7.547562 5.585517 8.112607 9.030494 5.629762 9.033327 9.790451 4.733191 3.973256 6.124846 4.916242 6.772027 6.268771 2.167692 3.440458 1.093567 3.926048 2.185528 3.430674 7.197975 8.640850 7.577321 7.048565 5.373334 4.975170 7.329421 8.784765 9.621619 9.178487 6.350548 6.187671 9.891189 8.600932 9.526671 9.438833 9.878102 10.838960 6.861571 4.791627 7.863562 7.076617 4.342029 0.000000 2.927414 4.833843 4.663879 6.764026 6.839487 8.060926 5.610474 6.254772 9.246512 5.577527 6.813272 10.576930 5.169203 5.017476 6.104311 5.851288 6.800861 6.697910 3.435687 2.179805 3.926575 1.093910 3.448635 2.176885 6.640074 7.928829 8.416718 8.064230 4.710687 5.942900 5.161839 6.799190 9.416145 9.141480 5.405842 6.636500 7.910158 6.544389 6.712485 10.633848 10.866291 11.421665 6.549909 6.096374 7.661977 7.496417 2.511658 5.019952 0.000000 2.928543 5.755978 4.566856 7.627560 7.800145 8.401854 6.319683 8.026539 9.913547 6.776935 8.548051 10.829528 6.402593 5.844872 7.793792 6.851356 8.571662 8.168275 3.437572 3.932240 2.179465 3.448541 1.093647 2.179048 7.108615 8.796696 8.277191 8.214544 5.713197 5.849936 7.208895 8.889648 10.257616 10.187417 7.312298 7.588566 9.460440 7.881856 8.933356 10.710266 10.779884 11.881280 8.400386 6.742516 9.645038 8.995475 5.026247 2.529559 4.347776 0.000000 C20H26ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.6724999999998 AuxInfo=1/0/N:11,12,8,9,17,18,15,16,22,23,20,21,5,6,7,10,24,19,13,14,1,4,2,3/E:(1,2)(3,4)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:50ClOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s2s7;s8;s9;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1918174 0.1258175 0.0858425 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= 20100 NPrTT= 100262 LenC2= 16583 LenP2D= 49740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.53D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 283 283 283 283 283 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1441.12183443046 -1441.24108675928 -0.119252328825 -1441.50080624593 -0.259719486641 -1441.50195412069 -0.001147874768 -1441.54644597290 -0.044491852207 -1441.54824596082 -0.001799987917 -1441.54841291439 -0.000166953570 -1441.54844932593 -0.000036411541 -1441.54845395236 -0.000004626429 -1441.54850331808 -0.000049365721 -1441.54850965582 -0.000006337739 -1441.54850908120 0.000000574616 -1441.54850978816 -0.000000706955 -1441.54850979586 -0.000000007702 -1441.54850979613 -0.000000000270 -1441.54850979622 -0.000000000095 -1441.54850979625 -0.000000000030 -1441.54850980 17 1.435205733662e+03 -7.575092964620e+03 2.599171730555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 402653184 MDV= 402467375 LenX= 402467375 LenY= 402376934 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652380 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 4.85D+02 8.22D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 9.82D+01 1.82D+00. 150 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 8.16D-01 1.41D-01. 150 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 5.57D-04 3.05D-03. 85 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.15D-07 2.88D-05. 5 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 9.25D-12 3.33D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 2.89D-15 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 693 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.171 -7.969 304.135 -8.813 15.219 194.769 350.270 -11.921 511.660 -36.939 39.949 373.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8101.400S 2017-11-17T03:48:58.000+01:00 -100.69620 -18.80274 -18.79774 -13.98996 -9.97462 -9.97237 -9.96866 -9.95995 -9.95496 -9.92363 -9.92025 -9.91957 -9.91941 -9.91742 -9.91517 -9.91499 -9.91466 -9.91409 -9.91304 -9.91017 -9.89214 -9.89064 -9.88561 -9.88356 -9.17522 -7.00094 -6.98720 -6.98701 -0.98958 -0.97017 -0.83831 -0.80497 -0.78369 -0.75534 -0.71212 -0.70915 -0.69600 -0.68852 -0.68718 -0.66465 -0.64926 -0.61913 -0.59930 -0.57836 -0.56047 -0.55897 -0.53789 -0.53024 -0.52805 -0.51035 -0.49967 -0.47706 -0.44710 -0.44452 -0.43736 -0.43083 -0.42554 -0.41939 -0.41553 -0.40476 -0.40213 -0.39774 -0.38943 -0.38861 -0.37840 -0.36572 -0.36136 -0.35825 -0.35634 -0.34698 -0.34316 -0.33910 -0.33750 -0.33201 -0.32976 -0.32198 -0.31492 -0.30967 -0.30630 -0.30180 -0.29801 -0.29078 -0.28620 -0.28511 -0.27982 -0.27813 -0.26323 -0.26295 -0.23636 -0.22896 -0.20243 -0.19178 -0.16368 -0.04803 -0.04578 -0.03446 -0.03023 -0.00909 0.03275 0.06621 0.07667 0.07809 0.08461 0.08993 0.09272 0.09779 0.10123 0.10462 0.10775 0.12286 0.12611 0.12700 0.12844 0.13157 0.13547 0.14063 0.14520 0.14963 0.15180 0.15637 0.15932 0.16113 0.16422 0.16734 0.17040 0.17402 0.17769 0.17939 0.18347 0.19062 0.19623 0.20363 0.20460 0.20917 0.21184 0.21670 0.22496 0.23026 0.23332 0.23437 0.23935 0.24182 0.25219 0.25702 0.26557 0.27084 0.27531 0.27644 0.27727 0.28296 0.28590 0.29225 0.29436 0.30165 0.30679 0.31529 0.31929 0.33269 0.33629 0.34203 0.34218 0.34541 0.35123 0.35242 0.35682 0.35987 0.36118 0.36856 0.37294 0.37516 0.38096 0.38170 0.39015 0.39676 0.39984 0.40367 0.40689 0.40798 0.41497 0.42086 0.42557 0.42717 0.43019 0.44560 0.45048 0.45083 0.45939 0.46163 0.46667 0.47439 0.47851 0.49565 0.50027 0.50986 0.51779 0.52614 0.52900 0.55805 0.56929 0.58522 0.59419 0.59940 0.60964 0.61270 0.62164 0.63325 0.64303 0.65694 0.66729 0.69169 0.70319 0.71159 0.72316 0.75456 0.76522 0.79184 0.80895 0.84157 0.85633 0.86061 0.87250 0.88116 0.89786 0.90195 0.90684 0.92185 0.92474 0.92760 0.94445 0.94779 0.95578 0.96846 0.97558 0.97794 0.99262 0.99696 1.00806 1.02678 1.04080 1.04441 1.04919 1.05923 1.07272 1.07931 1.08167 1.09653 1.09771 1.10321 1.10863 1.11780 1.13354 1.15373 1.15638 1.17317 1.18510 1.19418 1.20746 1.22424 1.23207 1.23728 1.26219 1.28450 1.30235 1.33851 1.37738 1.42258 1.43514 1.46172 1.48971 1.54622 1.80239 1.82284 5.88138 5.91193 5.91646 8.80736 22.25287 22.29833 22.48954 22.50011 22.52168 22.52928 22.52996 22.56638 22.57595 22.60547 22.61458 22.62102 22.63865 22.64135 22.65830 22.66254 22.66771 22.68735 22.76325 22.76768 31.55020 41.56627 41.58205 217.70822 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O 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 -0.072635 -0.260679 -0.300199 -0.115743 -0.336829 -0.336642 -0.412995 -0.362734 -0.357490 -0.303235 -0.683024 -0.683198 0.269027 0.154103 -0.339479 -0.337634 -0.239167 -0.229960 0.389682 -0.318393 -0.372832 -0.205833 -0.182170 -0.118121 0.187720 0.201351 0.187916 0.200614 0.229293 0.222526 0.196132 0.213111 0.196196 0.209963 0.224031 0.214975 0.207047 0.211054 0.220562 0.207899 0.209638 0.220565 0.254735 0.257484 0.227178 0.231645 0.258532 0.259226 0.252045 0.254744 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 Cl O O N C C C C C C C C C C C C C C C C C C C C -0.072635 -0.260679 -0.300199 -0.115743 0.052241 0.051887 0.038823 0.046509 0.048669 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9657 15.7814 26.3064 34.4398 45.4364 56.6179 60.8006 67.9345 70.2372 82.1514 90.2612 115.8058 145.1577 163.7962 176.4350 200.3560 213.2731 217.4185 226.4150 234.8005 243.8593 278.8744 290.3239 312.3688 318.4709 339.3979 352.4939 400.5870 402.6014 414.4128 454.1044 469.1190 489.7188 507.1563 521.1778 545.8360 574.6280 600.0795 620.9982 632.3092 691.1832 719.4858 743.3817 746.6082 747.4309 757.0229 783.7647 805.3868 809.3085 822.8843 832.0321 847.3405 856.2438 870.6048 876.1655 897.4041 918.1309 927.2007 935.7690 951.0631 963.0559 968.9956 992.1102 1031.6171 1036.4255 1044.4031 1059.4377 1066.4070 1069.3975 1092.3567 1095.2719 1102.5501 1103.1183 1115.8247 1129.6569 1158.6064 1160.8087 1166.3929 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