Gaussian 09 GINC-KIMIK2032 CBGUSER 000198605 EM64L-G09RevD.01 3-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 363.69259999999974 0 1 AuxInfo=1/0/N:23,8,21,22,15,16,24,25,17,18,9,10,19,13,11,26,12,14,20,27,1,6,7,4,5,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:48ClOON2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s3s8;;s2;s11;s3;s11;s11;s12s15;s12s16;s4s14;s5s6s14;s13;s13;s19;s21;s22;s1s24s25;s4s5s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s25;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11980.inp" -scrdir="/scratch/" chk=000198605.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198605 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 21 21 22 22 23 23 23 24 24 25 25 26 9 12 10 14 19 27 20 27 20 45 46 27 47 48 9 10 28 29 30 31 32 33 13 15 16 17 18 21 22 19 20 17 34 18 35 36 37 23 24 38 25 39 40 41 42 26 43 26 44 1.7275 1.4636 1.3731 1.4703 1.3844 1.3633 1.388 1.3737 1.3856 1.3892 1.0115 1.0116 1.3847 1.0085 1.0091 1.5252 1.5254 1.1124 1.1101 1.1135 1.1017 1.1016 1.1026 1.4766 1.4008 1.4101 1.4004 1.4123 1.4055 1.4056 1.4102 1.43 1.3985 1.091 1.3878 1.091 1.0842 1.0876 1.4881 1.3966 1.0899 1.3965 1.09 1.1017 1.1076 1.1023 1.3966 1.0896 1.3967 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 19 20 20 20 45 27 27 47 9 9 9 10 10 28 2 2 2 8 8 30 3 3 3 8 8 32 13 13 15 2 2 17 11 11 21 3 3 19 11 11 17 11 11 18 12 12 15 12 12 16 4 4 14 5 5 6 13 13 24 13 13 25 19 19 19 40 40 41 21 21 26 22 22 26 1 1 24 4 4 5 2 3 4 5 6 6 6 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 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 14 27 27 45 46 46 47 48 48 10 28 29 28 29 29 8 30 31 30 31 31 8 32 33 32 33 33 15 16 16 17 18 18 21 22 22 19 20 20 17 34 34 18 35 35 15 36 36 16 37 37 14 23 23 6 14 14 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 5 7 7 118.3366 113.2093 117.2374 116.0768 118.0262 117.0724 115.8466 119.0144 118.815 117.5545 112.0332 109.5039 109.3375 109.519 109.7234 106.5724 103.2305 108.9752 108.2247 112.0889 112.918 110.9899 103.5283 107.4204 109.8642 112.9184 112.7497 110.0186 120.3452 120.0034 119.6513 125.4721 112.8337 121.6941 120.1198 120.0897 119.7905 121.7631 118.9379 119.0562 120.8598 119.79 119.3488 120.5717 119.5666 119.8603 118.4654 121.8149 119.7189 118.7573 119.4145 121.8283 120.7798 117.2391 121.9807 117.6332 121.0093 121.3176 120.3544 119.8294 119.8144 120.3549 119.8167 119.8269 111.4208 111.6803 110.998 108.2458 106.2642 108.0063 118.7029 120.6858 120.6112 118.7029 120.6887 120.6084 118.9544 118.9514 122.0942 125.7294 117.1835 117.0707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 14 14 14 10 10 27 27 19 19 27 27 20 20 45 45 46 46 47 47 48 48 10 10 10 28 28 28 29 29 29 9 9 9 28 28 28 29 29 29 15 15 16 16 13 13 16 16 13 13 15 15 2 2 18 18 2 2 17 17 11 11 22 22 11 11 21 21 3 3 20 20 3 3 19 19 11 11 34 34 11 11 35 35 4 4 4 14 14 14 13 13 38 38 13 13 39 39 21 21 43 43 22 22 44 44 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 9 9 9 12 12 10 10 10 14 14 19 19 27 27 20 20 27 27 20 20 20 20 27 27 27 27 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 30 31 17 18 8 32 33 19 20 14 23 5 7 6 14 4 7 5 14 5 14 4 5 4 5 2 30 31 2 30 31 2 30 31 3 32 33 3 32 33 3 32 33 21 22 21 22 17 34 17 34 18 35 18 35 15 36 15 36 16 37 16 37 24 38 24 38 25 39 25 39 4 23 4 23 5 6 5 6 12 36 12 36 12 37 12 37 40 41 42 40 41 42 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 175.4092 56.1121 -64.6853 1.1819 -178.8468 161.9119 -78.3999 41.2594 -89.7667 95.951 -0.508 179.7293 3.0892 -175.3914 -174.9119 2.8206 -4.2227 174.2595 -13.7848 168.4901 -159.5478 22.7271 -168.7075 12.6776 -13.3621 168.023 -87.621 29.5018 155.7503 34.0962 151.219 -82.5325 150.5182 -92.359 33.8895 -70.0705 174.0781 48.606 168.2209 52.3695 -73.1027 51.5691 -64.2823 170.2455 -57.2401 122.7535 122.8154 -57.191 -179.8799 -0.312 0.0648 179.6327 -179.9163 -0.3491 0.1388 179.706 -179.9167 0.4142 0.1144 -179.5547 -179.8896 0.1284 0.083 -179.8991 -179.9977 -0.4828 0.0087 179.5235 -179.9333 -0.3796 0.0604 179.6141 -174.8871 4.8642 -0.6113 179.14 173.8211 -8.5305 -0.6182 177.0302 -0.1876 179.4886 -179.7574 -0.0812 -0.2095 179.7721 -179.7754 0.2061 48.349 169.54 -69.869 -131.4107 -10.2197 110.3713 -0.0631 179.8319 -179.5781 0.317 -0.0723 179.8499 -179.626 0.2963 -179.9511 0.0511 0.1538 -179.8441 -179.9813 0.0165 0.0963 -179.9058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 110375 LenC2= 16061 LenP2D= 48941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.47D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00431 0.00672 0.00926 0.00962 0.01098 0.01522 0.01642 0.01710 0.01727 0.01772 0.01837 0.01850 0.01871 0.01894 0.01902 0.01926 0.01987 0.02017 0.02026 0.02035 0.02052 0.02066 0.02068 0.02079 0.02082 0.02094 0.02100 0.02110 0.02123 0.02133 0.02134 0.02134 0.02146 0.02158 0.02337 0.03631 0.04918 0.05030 0.05584 0.05761 0.05920 0.05983 0.07230 0.07590 0.08446 0.10941 0.11059 0.12192 0.13505 0.13713 0.15602 0.15825 0.15951 0.15991 0.15993 0.15996 0.15998 0.15999 0.15999 0.16000 0.16001 0.16015 0.16024 0.16037 0.16071 0.21288 0.21983 0.22001 0.22142 0.22564 0.22683 0.23003 0.23793 0.24126 0.24646 0.24748 0.24975 0.24993 0.24998 0.24999 0.25000 0.25000 0.25059 0.25137 0.25417 0.25861 0.27103 0.30174 0.30525 0.31761 0.32358 0.32426 0.32614 0.33336 0.33424 0.33439 0.33484 0.33511 0.33528 0.33959 0.34698 0.34734 0.34823 0.34841 0.34855 0.34921 0.35091 0.35256 0.35568 0.36170 0.37149 0.39688 0.41092 0.41483 0.41644 0.41697 0.43458 0.44626 0.44921 0.45057 0.45476 0.45643 0.45716 0.45867 0.46145 0.46187 0.46246 0.46288 0.46686 0.47149 0.47460 0.48077 0.48592 0.48943 0.49603 0.51478 0.52113 RFO step: Lambda=-6.37811882D-07. 1 2 3 0.00175203 0.00000387 0.00000000 0.00000156 0.00000075 0.00000075 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 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 3.45006 2.79251 2.64878 2.81926 2.69353 2.59898 2.59187 2.57729 2.59614 2.60366 1.92153 1.92186 2.60604 1.91898 1.91928 2.89226 2.89211 2.09057 2.09181 2.09207 2.09520 2.09456 2.08872 2.81388 2.68223 2.69345 2.67829 2.67918 2.68945 2.68942 2.66370 2.71054 2.66669 2.07106 2.65366 2.07063 2.06678 2.06799 2.85491 2.66639 2.07007 2.66626 2.06988 2.08501 2.08139 2.09018 2.66079 2.06719 2.66067 2.06716 2.05927 1.99292 2.03518 2.02015 2.07410 2.07663 2.12068 2.08343 2.07335 2.12620 1.97062 1.90818 1.89226 1.89922 1.91038 1.88118 1.86248 1.91539 1.91075 1.92756 1.93401 1.91303 1.86633 1.90568 1.90972 1.94247 1.93320 1.90580 2.11909 2.11394 2.05015 2.17589 2.01808 2.08922 2.11591 2.11250 2.05477 2.16495 2.05642 2.06055 2.12685 2.08649 2.06934 2.12041 2.08884 2.07344 2.08522 2.11477 2.08316 2.09452 2.07204 2.11657 2.11071 2.03336 2.13912 2.06553 2.12397 2.09366 2.12145 2.09011 2.07116 2.12162 2.09026 2.07088 1.90787 1.95452 1.92732 1.90931 1.86494 1.89765 2.07393 2.10671 2.10248 2.07384 2.10669 2.10258 2.08139 2.08106 2.12074 2.21474 2.03590 2.03250 3.11888 1.03004 -1.07031 0.01186 -3.13206 3.10812 -1.07151 1.01342 -1.39205 1.80486 0.00577 -3.13284 0.03215 -3.11978 3.12769 -0.00570 -0.03192 3.11999 -0.03025 3.10328 -3.01005 0.12348 -3.12522 0.00713 -0.00496 3.12740 -1.11816 0.96280 3.08608 0.99870 3.07966 -1.08025 3.04520 -1.15703 0.96625 -1.09230 3.11099 0.98727 3.06896 0.98906 -1.13465 1.01725 -1.06265 3.09683 -0.55833 2.58160 2.58396 -0.55930 -3.13918 -0.03223 0.00174 3.10869 3.13899 -0.03672 -0.00194 3.10554 3.13722 0.00540 -0.00195 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0.00027 0.00070 0.00051 0.00033 0.00075 -0.00128 -0.00077 -0.00098 -0.00047 -0.00009 -0.00002 -0.00039 -0.00032 -0.00009 -0.00026 0.00020 0.00003 0.00096 0.00094 0.00027 0.00025 -0.00108 -0.00042 -0.00045 0.00021 0.00047 -0.00016 -0.00002 -0.00065 -0.00032 -0.00034 0.00017 0.00015 0.00021 -0.00048 -0.00021 -0.00090 0.00015 -0.00037 0.00054 0.00001 0.00016 0.00018 0.00009 0.00011 0.00021 -0.00047 0.00039 -0.00029 -0.00407 -0.00414 -0.00397 -0.00340 -0.00348 -0.00330 -0.00008 -0.00050 0.00055 0.00013 -0.00022 -0.00021 -0.00020 -0.00019 0.00003 0.00004 0.00044 0.00045 0.00012 0.00011 0.00011 0.00010 0.00032 -0.00007 0.00010 -0.00033 -0.00006 0.00011 0.00002 -0.00011 0.00007 -0.00007 -0.00001 -0.00009 0.00009 -0.00008 -0.00002 -0.00004 -0.00001 0.00004 -0.00005 0.00020 -0.00003 -0.00010 0.00012 0.00017 0.00010 -0.00005 -0.00004 -0.00014 0.00002 0.00003 -0.00012 0.00013 -0.00011 -0.00007 -0.00003 -0.00007 0.00002 0.00003 0.00036 -0.00007 -0.00006 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 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-0.00018 -0.00031 -0.00018 -0.00020 -0.00041 -0.00064 -0.00022 0.00024 0.00001 0.00043 0.00020 -0.00002 0.00040 -0.00127 -0.00066 -0.00103 -0.00042 -0.00026 -0.00020 -0.00048 -0.00043 0.00008 -0.00023 0.00031 0.00000 0.00111 0.00114 0.00038 0.00041 -0.00121 -0.00047 -0.00055 0.00020 0.00060 -0.00017 0.00001 -0.00076 -0.00042 -0.00049 0.00017 0.00010 0.00013 -0.00048 -0.00014 -0.00074 0.00022 -0.00028 0.00048 -0.00002 0.00015 0.00011 0.00009 0.00006 0.00020 -0.00057 0.00051 -0.00025 -0.00373 -0.00385 -0.00366 -0.00314 -0.00327 -0.00308 -0.00011 -0.00060 0.00066 0.00016 -0.00026 -0.00026 -0.00018 -0.00018 0.00002 0.00002 0.00051 0.00051 0.00016 0.00016 0.00017 0.00016 3.45038 2.79243 2.64887 2.81893 2.69347 2.59908 2.59189 2.57718 2.59621 2.60360 1.92152 1.92177 2.60613 1.91890 1.91926 2.89223 2.89209 2.09061 2.09176 2.09227 2.09517 2.09446 2.08884 2.81406 2.68232 2.69340 2.67825 2.67904 2.68947 2.68945 2.66358 2.71067 2.66658 2.07099 2.65363 2.07057 2.06680 2.06801 2.85527 2.66632 2.07001 2.66622 2.06987 2.08501 2.08138 2.09016 2.66066 2.06716 2.66059 2.06717 2.05879 1.99304 2.03517 2.02025 2.07392 2.07645 2.12109 2.08342 2.07312 2.12641 1.97000 1.90801 1.89279 1.89917 1.91088 1.88099 1.86212 1.91576 1.91046 1.92740 1.93481 1.91267 1.86615 1.90563 1.91018 1.94315 1.93274 1.90535 2.11908 2.11387 2.05023 2.17582 2.01804 2.08932 2.11592 2.11249 2.05478 2.16472 2.05651 2.06067 2.12684 2.08641 2.06943 2.12028 2.08872 2.07368 2.08512 2.11483 2.08318 2.09458 2.07199 2.11656 2.11065 2.03343 2.13909 2.06565 2.12383 2.09368 2.12146 2.09004 2.07120 2.12159 2.09013 2.07103 1.90750 1.95443 1.92745 1.90946 1.86502 1.89777 2.07387 2.10678 2.10246 2.07381 2.10676 2.10255 2.08132 2.08101 2.12086 2.21470 2.03602 2.03243 3.12227 1.03363 -1.06632 0.00947 -3.13376 3.10768 -1.07126 1.01338 -1.39043 1.80674 0.00538 -3.13267 0.03283 -3.11852 3.12793 -0.00594 -0.03227 3.11906 -0.03075 3.10326 -3.01097 0.12304 -3.12489 0.00799 -0.00606 3.12682 -1.11786 0.96323 3.08649 0.99840 3.07950 -1.08043 3.04488 -1.15720 0.96605 -1.09271 3.11035 0.98706 3.06920 0.98907 -1.13422 1.01746 -1.06267 3.09722 -0.55960 2.58094 2.58293 -0.55972 -3.13944 -0.03243 0.00126 3.10826 3.13907 -0.03695 -0.00163 3.10554 3.13833 0.00654 -0.00158 -3.13336 -3.13883 0.01459 0.00122 -3.12855 3.13818 -0.03742 -0.00239 3.10519 3.14093 -0.03262 -0.00168 3.10796 -3.12486 0.01297 -0.03896 3.09886 3.12900 -0.00475 0.03960 -3.09415 0.00032 3.13228 -3.10701 0.02496 0.00041 3.12987 -3.10704 0.02242 0.80780 2.92647 -1.23907 -2.33018 -0.21151 1.90614 0.00391 3.13217 -3.10403 0.02423 0.00410 3.13284 -3.10588 0.02287 3.14013 -0.00140 0.01184 -3.12969 3.13912 -0.00253 0.01034 -3.13131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000033 0.007897 0.001752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.178681e-06 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 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 21 21 22 22 23 23 23 24 24 25 25 26 9 12 10 14 19 27 20 27 20 45 46 27 47 48 9 10 28 29 30 31 32 33 13 15 16 17 18 21 22 19 20 17 34 18 35 36 37 23 24 38 25 39 40 41 42 26 43 26 44 1.8257 1.4777 1.4017 1.4919 1.4254 1.3753 1.3716 1.3638 1.3738 1.3778 1.0168 1.017 1.3791 1.0155 1.0156 1.5305 1.5304 1.1063 1.1069 1.1071 1.1087 1.1084 1.1053 1.489 1.4194 1.4253 1.4173 1.4178 1.4232 1.4232 1.4096 1.4344 1.4112 1.096 1.4043 1.0957 1.0937 1.0943 1.5108 1.411 1.0954 1.4109 1.0953 1.1033 1.1014 1.1061 1.408 1.0939 1.408 1.0939 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 10 19 20 20 20 45 27 27 47 9 9 9 10 10 28 2 2 2 8 8 30 3 3 3 8 8 32 13 13 15 2 2 17 11 11 21 3 3 19 11 11 17 11 11 18 12 12 15 12 12 16 4 4 14 5 5 6 13 13 24 13 13 25 19 19 19 40 40 41 21 21 26 22 22 26 1 1 24 4 4 5 2 3 4 5 6 6 6 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 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 14 27 27 45 46 46 47 48 48 10 28 29 28 29 29 8 30 31 30 31 31 8 32 33 32 33 33 15 16 16 17 18 18 21 22 22 19 20 20 17 34 34 18 35 35 15 36 36 16 37 37 14 23 23 6 14 14 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 5 7 7 117.9875 114.1861 116.6072 115.7462 118.8372 118.9819 121.5059 119.3716 118.7942 121.8225 112.9079 109.3304 108.4186 108.8171 109.4567 107.7835 106.712 109.744 109.4777 110.4409 110.8108 109.6087 106.9326 109.1872 109.4188 111.2953 110.7642 109.1946 121.4149 121.1201 117.465 124.6693 115.6272 119.7034 121.2326 121.0376 117.7298 124.0424 117.8242 118.0606 121.8593 119.5472 118.5645 121.4905 119.6817 118.7996 119.4743 121.1672 119.3561 120.0073 118.7189 121.2707 120.9345 116.5028 122.5625 118.3462 121.6943 119.9579 121.5503 119.7544 118.6686 121.5601 119.7629 118.6525 109.3129 111.9855 110.4275 109.3955 106.8534 108.7272 118.8273 120.7056 120.463 118.8225 120.7043 120.4691 119.2548 119.2358 121.5094 126.8954 116.6487 116.4535 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 12 9 9 14 14 14 10 10 27 27 19 19 27 27 20 20 45 45 46 46 47 47 48 48 10 10 10 28 28 28 29 29 29 9 9 9 28 28 28 29 29 29 15 15 16 16 13 13 16 16 13 13 15 15 2 2 18 18 2 2 17 17 11 11 22 22 11 11 21 21 3 3 20 20 3 3 19 19 11 11 34 34 11 11 35 35 4 4 4 14 14 14 13 13 38 38 13 13 39 39 21 21 43 43 22 22 44 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 9 9 9 12 12 10 10 10 14 14 19 19 27 27 20 20 27 27 20 20 20 20 27 27 27 27 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 30 31 17 18 8 32 33 19 20 14 23 5 7 6 14 4 7 5 14 5 14 4 5 4 5 2 30 31 2 30 31 2 30 31 3 32 33 3 32 33 3 32 33 21 22 21 22 17 34 17 34 18 35 18 35 15 36 15 36 16 37 16 37 24 38 24 38 25 39 25 39 4 23 4 23 5 6 5 6 12 36 12 36 12 37 12 37 40 41 42 40 41 42 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 178.6985 59.0168 -61.324 0.6798 -179.4538 178.0824 -61.3932 58.0649 -79.7585 103.4108 0.3307 -179.4988 1.8422 -178.75 179.2033 -0.3264 -1.829 178.7623 -1.7331 177.8051 -172.4632 7.0749 -179.0621 0.4088 -0.2844 179.1865 -64.0657 55.1646 176.8195 57.2211 176.4515 -61.8936 174.4769 -66.2928 55.3621 -62.5841 178.2463 56.5666 175.8386 56.6691 -65.0106 58.2843 -60.8852 177.4351 -31.9898 147.9148 148.05 -32.0454 -179.8617 -1.8468 0.0998 178.1148 179.8507 -2.1041 -0.111 177.9342 179.7494 0.3093 -0.112 -179.552 -179.7723 0.8626 0.1013 -179.2639 179.7698 -2.1346 -0.1378 177.9578 179.9861 -1.8406 -0.1061 178.0673 -179.0484 0.7705 -2.2247 177.5943 179.2661 -0.2562 2.2418 -177.2804 0.01 179.4603 -178.0238 1.4265 0.0123 179.3609 -178.0496 1.299 46.4974 167.8949 -70.7833 -133.3291 -11.9315 109.3903 0.2303 179.4945 -177.8854 1.3789 0.2494 179.5137 -177.9436 1.3206 179.9156 -0.0813 0.6495 -179.3474 179.8492 -0.1539 0.5832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 363.69259999999974 AuxInfo=1/0/N:23,8,21,22,15,16,24,25,17,18,9,10,19,13,11,26,12,14,20,27,1,6,7,4,5,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:48ClOON2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s3s8;;s2;s11;s3;s11;s11;s12s15;s12s16;s4s14;s5s6s14;s13;s13;s19;s21;s22;s1s24s25;s4s5s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s25;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.131860 0.000000 13.215916 3.944133 0.000000 13.151635 6.188318 3.680982 0.000000 15.374019 7.190596 3.684140 2.468339 0.000000 15.848875 6.539118 2.827648 4.191394 2.363675 0.000000 15.179830 8.395581 5.485698 2.366416 2.363006 4.720645 0.000000 12.390457 2.343050 2.353336 5.681528 5.895963 4.648891 7.633724 0.000000 11.015762 1.463556 2.936947 5.686151 6.475075 5.662967 7.890829 1.525168 0.000000 12.894395 3.127058 1.470349 4.474420 4.520097 3.462952 6.258069 1.525424 2.529550 0.000000 5.981711 4.151922 7.454812 8.259917 10.105960 10.148961 10.523930 6.418175 5.092594 6.998612 0.000000 8.766339 1.373060 4.956437 6.626760 8.005544 7.645408 8.916111 3.648958 2.436177 4.336004 2.784629 0.000000 4.505082 5.627753 8.849736 9.350099 11.340568 11.529378 11.560089 7.891160 6.544933 8.442699 1.476629 4.261257 0.000000 13.497100 4.839196 1.384429 2.411328 2.440474 2.457568 4.102821 3.610577 4.040636 2.383902 7.954739 5.689081 9.272130 0.000000 6.797519 3.703027 6.616073 7.566180 9.379206 9.388010 9.896133 5.738855 4.280335 6.378560 1.400812 2.404942 2.496546 7.167830 0.000000 6.797693 3.603875 7.190033 8.181402 9.851534 9.763037 10.381859 5.944213 4.841368 6.479719 1.410125 2.409720 2.500267 7.716863 2.430060 0.000000 8.179336 2.465377 5.313554 6.713757 8.300950 8.112099 9.070886 4.358022 2.884293 5.059689 2.434690 1.400400 3.785244 5.990945 1.398478 2.815875 0.000000 8.168723 2.320560 6.027009 7.409030 8.841141 8.554910 9.605861 4.637182 3.680892 5.195920 2.430084 1.412324 3.777121 6.649885 2.809104 1.387842 2.456422 0.000000 12.598727 4.933658 2.441419 1.363251 2.823118 3.727961 3.599461 4.354046 4.339731 3.251761 7.361320 5.473883 8.563830 1.410150 6.602830 7.249113 5.609565 6.368175 0.000000 14.877409 6.115693 2.424314 2.803411 1.373703 1.389151 3.596221 4.606986 5.308093 3.285753 9.357900 7.052470 10.674059 1.429982 8.595828 9.061684 7.411404 7.958209 2.447868 0.000000 3.989906 6.464876 9.259791 9.252201 11.421433 11.876640 11.376402 8.628346 7.246247 9.020702 2.497788 5.113871 1.405539 9.512087 3.114314 3.593561 4.444722 4.785518 8.629238 10.896707 0.000000 3.989854 6.431484 9.932026 10.659091 12.573387 12.625789 12.873985 8.732279 7.438887 9.408123 2.497467 5.112057 1.405605 10.448566 3.588590 3.113299 4.791205 4.432755 9.825393 11.846778 2.431949 0.000000 11.144275 4.088672 2.930111 2.435108 4.310545 4.991293 4.799967 4.179140 3.662729 3.483766 5.961858 4.325678 7.125496 2.534871 5.175410 5.985170 4.285367 5.245415 1.488054 3.831317 7.167439 8.411423 0.000000 2.696375 7.838546 10.640510 10.473347 12.705234 13.240489 12.528979 10.018750 8.630374 10.413567 3.781236 6.479843 2.431032 10.858011 4.441519 4.790563 5.804275 6.067397 9.925733 12.231910 1.396580 2.809683 8.469143 0.000000 2.696385 7.810849 11.233184 11.740826 13.755181 13.919723 13.909702 10.108729 8.793339 10.752595 3.780969 6.478340 2.431031 11.691140 4.787334 4.440132 6.074704 5.792015 10.986640 13.089564 2.809690 1.396506 9.550044 2.444134 0.000000 1.727453 8.404653 11.529096 11.634682 13.792900 14.178916 13.730001 10.664653 9.297560 11.182340 4.254258 7.038886 2.777629 11.852671 5.106948 5.107683 6.476481 6.466311 11.008501 13.242191 2.402991 2.402982 9.552111 1.396588 1.396650 0.000000 14.521517 7.149198 4.101966 1.387977 1.385649 3.607864 1.384703 6.275802 6.565433 4.926723 9.556189 7.753356 10.685278 2.720242 8.868294 9.392943 7.938212 8.529166 2.348816 2.341052 10.623069 11.973444 3.703912 11.848608 13.078978 12.999846 0.000000 12.460679 2.373786 3.331669 6.523944 6.669058 5.307441 8.408618 1.112438 2.167160 2.167578 6.494166 3.732627 7.964935 4.499375 6.012085 5.820665 4.695293 4.455135 5.238044 5.392827 8.838228 8.666352 5.039828 10.209353 10.060135 10.735878 7.082761 0.000000 13.149819 3.269198 2.512773 6.134477 6.064210 4.532405 7.985405 1.110051 2.163232 2.168419 7.216396 4.498700 8.675014 3.887674 6.412597 6.849692 5.016830 5.579734 4.819003 4.712621 9.408261 9.495448 4.789451 10.790315 10.866573 11.431193 6.604522 1.781619 0.000000 10.855574 2.107508 2.558448 4.797151 5.843190 5.383941 7.073718 2.200721 1.113471 2.618282 5.073404 2.699521 6.467128 3.424271 4.126624 5.013995 2.791044 4.004035 3.476992 4.795739 6.963083 7.520390 2.665039 8.347122 8.819461 9.159490 5.778356 3.069386 2.755610 0.000000 10.953051 2.089096 3.713055 6.569820 7.329022 6.396082 8.788946 2.201947 1.101714 3.468228 5.155799 2.743151 6.556326 4.900574 4.226469 5.067638 2.883457 4.034617 5.223971 6.131659 7.321273 7.352954 4.488378 8.666630 8.693172 9.254891 7.453395 2.694647 2.398497 1.825493 0.000000 13.874980 4.009923 2.084524 4.925365 4.441780 2.999794 6.373155 2.202081 3.502193 1.101586 7.971469 5.284137 9.419512 2.772786 7.421468 7.345091 6.105256 6.019664 3.866388 3.201528 10.033187 10.337853 4.387600 11.422093 11.692019 12.162202 5.094221 2.498086 2.574016 3.703038 4.354152 0.000000 12.228961 2.884998 2.116475 4.109785 4.574796 4.022564 5.969602 2.200804 2.738978 1.102620 6.432291 3.928831 7.837257 2.534868 5.956499 5.841371 4.747855 4.607639 2.970825 3.552902 8.365095 8.834557 3.027379 9.742356 10.150435 10.533626 4.719747 2.629107 3.103619 2.680130 3.816858 1.805785 0.000000 6.512549 4.607526 7.142053 7.907522 9.806627 9.915801 10.224139 6.456438 4.947098 7.094448 2.161247 3.394799 2.708715 7.649521 1.090960 3.419155 2.154410 3.900044 7.009482 9.075549 2.966950 3.801473 5.552876 4.160272 4.793627 4.915917 9.237150 6.839254 7.022750 4.660986 4.771793 8.169024 6.733302 0.000000 6.504560 4.470209 8.069770 8.926456 10.596423 10.541420 11.042941 6.783673 5.798024 7.258564 2.167267 3.403820 2.707037 8.546199 3.416193 1.091018 3.906845 2.150393 8.062724 9.848150 3.799832 2.960158 6.845110 4.789242 4.151755 4.908840 10.113907 6.544880 7.727129 6.013528 6.060390 8.049012 6.553280 4.316886 0.000000 8.885002 2.775773 4.853689 6.406307 7.905971 7.673130 8.769402 4.126651 2.605492 4.863545 3.412255 2.176584 4.648239 5.582223 2.152818 3.900026 1.084219 3.445703 5.264346 6.991261 5.152838 5.675173 3.995950 6.477475 6.901865 7.222212 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14.068926 14.704233 14.991720 3.895984 6.241441 5.115421 6.113699 7.240687 4.152651 5.362723 10.630755 11.321421 8.414132 9.264488 12.034602 13.326228 6.522710 6.001807 6.469432 14.469920 15.550396 0.000000 15.360064 5.780624 2.408313 4.746728 3.269622 1.017007 5.586997 3.864117 4.799031 3.197244 9.470706 6.897070 10.869524 2.614043 8.594870 9.142725 7.286208 7.935088 4.007051 2.071357 11.295847 11.961708 5.091681 12.677266 13.278401 13.587192 4.384714 4.671679 3.390094 4.462290 5.490318 2.967694 4.132656 9.074684 9.966943 6.770470 7.914707 10.639385 11.875507 5.846890 4.912706 5.730540 13.112801 14.127870 1.774568 0.000000 16.952581 9.118528 6.070314 3.265994 2.512924 4.774658 1.015480 8.298940 8.932070 6.863625 11.850130 9.901287 13.001121 4.678745 11.469231 11.277747 10.521836 10.315015 4.405612 3.866703 13.346789 13.945633 5.711106 14.541314 15.094993 15.357052 2.075260 8.981977 8.458956 8.437660 9.968412 6.632651 6.893214 12.080067 11.709587 10.442134 10.024192 12.765126 13.894893 5.827468 6.563742 6.007543 14.910373 15.862824 4.646418 5.743108 0.000000 15.696126 8.612372 6.080560 2.506025 3.262813 5.595337 1.015638 8.267295 8.685036 6.807621 10.884429 9.215758 11.935586 4.664948 10.675831 10.266930 9.875873 9.431842 3.873113 4.381712 12.288019 12.802976 4.837321 13.414554 13.888920 14.159033 2.069437 8.931463 8.634126 8.186592 9.768796 6.779735 6.573260 11.329929 10.584279 9.957657 9.119469 11.779997 12.760960 4.745584 5.842836 5.002558 13.799540 14.616526 5.758638 6.440020 1.774929 0.000000 0.3829972 0.0475511 0.0442237 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= 286 287 287 287 287 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 21736 NPrTT= 110375 LenC2= 15906 LenP2D= 48337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.89D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 283 283 284 284 284 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1602.22529582892 -1602.33560604542 -0.110310216497 -1602.60498807156 -0.269382026138 -1602.61520114281 -0.010213071254 -1602.65977209105 -0.044570948238 -1602.66259567021 -0.002823579157 -1602.66269464324 -0.000098973032 -1602.66272788311 -0.000033239875 -1602.66273559153 -0.000007708420 -1602.66272808643 0.000007505104 -1602.66273641268 -0.000008326252 -1602.66273520393 0.000001208754 -1602.66273662892 -0.000001424994 -1602.66273664407 -0.000000015154 -1602.66273664489 -0.000000000817 -1602.66273664504 -0.000000000151 -1602.66273664503 0.000000000008 -1602.66273665 17 1.596796599810e+03 -8.416776660899e+03 2.886987705199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 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. -1.35412000e+00 -9.64400865e-01 2.50517291e-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 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041458842 0.019838093 0.003759496 -0.010967406 -0.003704760 -0.004583477 0.003679220 -0.010992193 0.006191228 -0.014305243 0.013125951 -0.004119899 0.005741622 0.004997900 -0.002634891 0.005984876 0.002078309 0.008258441 0.002441250 -0.006435377 0.006056182 -0.004510561 -0.011817145 -0.002719506 0.000330723 -0.001140153 -0.007068997 0.002170212 -0.011318898 0.003206354 0.007708240 0.003523574 0.000270769 0.002847545 0.000187929 -0.011825727 -0.008333913 -0.003798115 -0.000618332 -0.012375280 0.015597072 0.005490751 0.000300648 0.004090274 0.006061330 0.006237567 -0.000922127 -0.005850880 -0.002528125 -0.000695673 0.003784322 -0.000135237 -0.000483390 0.001428478 -0.014564597 -0.000985139 0.001099555 -0.005037361 0.013049117 -0.003146582 -0.003298720 0.002241610 0.004343486 0.000199351 -0.003732867 -0.004724669 0.014368675 -0.003615516 0.003723246 -0.001733714 0.006107518 0.003770966 0.004121814 -0.004992529 -0.003514716 -0.019438533 -0.009252715 -0.001738919 0.007547219 -0.011776326 -0.000621712 0.002054652 0.002098674 0.004443959 -0.002445121 0.003759178 -0.001906823 0.000365486 -0.011935259 0.001262063 -0.001221747 -0.001902042 0.004902259 0.000403357 -0.002242042 -0.006229585 0.002201507 0.000292938 -0.002210779 0.001964657 0.000660636 0.002580212 0.002051037 0.001177010 -0.002290261 -0.004019811 -0.001529962 0.004901349 -0.002735062 -0.001349024 -0.002847345 -0.003178772 0.001513901 0.000651205 -0.000610632 -0.003311897 -0.001023279 -0.001839220 0.001614607 0.001132724 -0.003826316 0.009443280 -0.000132813 0.000694217 0.001007775 -0.002393437 0.001147720 0.002845831 0.000953568 0.003064581 -0.000850072 -0.000569497 -0.007409086 0.005576083 -0.002505459 0.005971476 -0.007378227 -0.000154275 -0.008766414 -0.003191799 -0.002652889 0.008224378 0.004525988 -0.000187199 0.041458842 0.006838718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1602.68872147492 -1602.68890940161 -0.000187926688 -1602.68890909969 0.000000301913 -1602.68899060530 -0.000081505611 -1602.68899204128 -0.000001435979 -1602.68899056801 0.000001473269 -1602.68899698649 -0.000006418480 -1602.68899714296 -0.000000156464 -1602.68899714478 -0.000000001823 -1602.68899714501 -0.000000000225 -1602.68899714502 -0.000000000018 -1602.68899715 11 1.595819399369e+03 -8.360071544402e+03 2.859294359621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 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. (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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0.080300 0.082876 0.087668 0.097261 0.097544 0.101263 0.105912 0.110597 0.117048 0.124457 0.128144 0.128947 0.133399 0.140171 0.147254 0.149088 0.155969 0.156633 0.161092 0.163101 0.167821 0.171759 0.173589 0.176581 0.190472 0.193056 0.195449 0.201276 0.204178 0.208736 0.212111 0.213232 0.217154 0.228036 0.235472 0.240126 0.248365 0.250513 0.263045 0.268024 0.279661 0.285075 0.287546 0.288758 0.291912 0.294753 0.300044 0.303840 0.311063 0.317847 0.320802 0.325489 0.327184 0.331007 0.336749 0.343121 0.351743 0.353717 0.354323 0.356672 0.364077 0.365884 0.370603 0.374412 0.379209 0.380995 0.383564 0.386079 0.391026 0.398283 0.399242 0.403550 0.405754 0.415025 0.416800 0.421370 0.424323 0.428500 0.431598 0.432955 0.447323 0.449980 0.453168 0.458269 0.460945 0.467622 0.478760 0.485174 0.489343 0.492767 0.499305 0.509716 0.521164 0.527933 0.532064 0.547397 0.557725 0.566254 0.570614 0.581450 0.589119 0.602307 0.608511 0.615167 0.624229 0.628432 0.635932 0.650883 0.658786 0.672742 0.676367 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0.91545 0.10743 0.20161 0.16477 1.17445 0.81399 0.76842 0.36561 0.90691 0.87029 0.76764 -0.09068 0.07638 0.20237 1.17442 0.81407 0.77691 0.26126 0.90898 0.84669 0.79163 0.17121 -0.05082 0.16737 1.17438 0.81401 0.75143 0.55919 0.90572 0.79052 0.91599 0.12748 0.19531 0.14989 1.17438 0.81401 0.75140 0.56020 0.89371 0.79623 0.92221 0.06440 0.22977 0.18020 1.17418 0.81426 0.72404 0.72775 0.86985 0.94538 0.92423 0.14830 0.23258 0.21562 1.17438 0.81407 0.75226 0.52718 0.89303 0.80351 0.92048 0.00962 0.21634 0.11297 1.17438 0.81407 0.75240 0.52616 0.91464 0.79350 0.90893 0.09953 0.17903 0.06000 1.17451 0.81399 0.75054 0.64542 0.76312 0.82303 0.94469 -0.00909 0.19643 0.00521 1.17443 0.81433 0.78269 0.24351 0.87622 0.85631 0.79872 0.20004 0.10039 0.20287 0.50845 0.27159 0.50923 0.28544 0.51094 0.25085 0.51498 0.27094 0.51578 0.26668 0.51374 0.24385 0.51656 0.24852 0.51654 0.24510 0.51634 0.23362 0.51195 0.23947 0.51586 0.24202 0.51582 0.24228 0.50561 0.24775 0.50937 0.24244 0.50586 0.25854 0.51186 0.23495 0.51187 0.23495 0.48905 0.18867 0.48802 0.18060 0.49034 0.18676 0.48954 0.18504 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 Cl O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.063753 -0.283022 -0.322238 -0.083789 -0.098267 -0.626824 -0.595518 -0.434649 -0.287000 -0.286216 0.351018 0.366633 0.358984 0.063574 -0.393704 -0.370856 -0.359936 -0.399086 0.144612 0.138277 -0.383916 -0.386529 -0.776195 -0.223850 -0.222643 -0.107842 -0.049505 0.219964 0.205325 0.238205 0.214080 0.217542 0.242406 0.234917 0.238363 0.250041 0.248579 0.242124 0.241903 0.246644 0.248192 0.235594 0.253186 0.253181 0.322285 0.331389 0.322893 0.325425 0.00000 -1.42337555e+00 -1.36614708e+00 1.31053997e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6179 -3.4724 0.3331 5.0257 -177.1392 -154.6237 -154.9973 2.4025 -5.1317 -5.1799 -14.8858 7.6297 7.2561 2.4025 -5.1317 -5.1799 -608.1401 -28.5909 -21.3353 -183.4243 -53.6744 -14.9531 -12.9285 -15.8122 6.3992 24.0614 -27178.2982 -2630.8445 -836.8180 -1181.0862 -578.7498 -656.5549 -117.1728 50.3599 -63.4109 -4373.7863 -4224.2667 -628.8370 -156.9266 41.0821 -32.1599 0 -1602.6889971 7.704E-9 4.619E-5 -11.0672073,5.6724799,5.3947274,1.7862369,-3.8152662,-3.8511412 C01 [X(C20H21Cl1N4O2)] -1.4233756 -1.3661471 0.131054 @ 0.000043995 0.000020536 0.000012103 -0.000102023 0.000012920 -0.000027998 -0.000038300 -0.000051661 -0.000064779 0.000033041 0.000021417 0.000049687 0.000031516 -0.000071712 -0.000004664 -0.000025750 -0.000051520 0.000035954 -0.000127235 0.000033693 -0.000061540 -0.000039170 0.000011406 0.000051484 0.000050419 -0.000007156 -0.000047427 -0.000014728 0.000074238 0.000109108 -0.000063256 0.000027544 -0.000047757 0.000153575 -0.000010033 0.000029181 0.000048828 -0.000004354 0.000009779 0.000017362 -0.000008082 -0.000044489 -0.000077407 -0.000036300 0.000035660 -0.000006127 0.000003541 -0.000031475 -0.000013431 0.000036749 0.000000044 -0.000005812 -0.000067065 0.000039624 -0.000005364 -0.000092913 -0.000038387 -0.000072440 -0.000030849 0.000062346 0.000038716 -0.000009806 0.000021941 0.000030183 0.000031990 -0.000006910 0.000106396 -0.000003601 -0.000051958 0.000055361 0.000000195 -0.000002103 0.000034781 0.000029296 0.000025007 -0.000213307 -0.000076433 -0.000017963 0.000020249 0.000097403 0.000061829 0.000007052 -0.000018768 -0.000009028 0.000003677 -0.000026484 -0.000049977 -0.000037786 0.000003698 0.000073891 0.000079103 0.000087131 -0.000000129 0.000021409 0.000077427 0.000007208 0.000012597 -0.000026416 -0.000072320 -0.000007208 -0.000010817 -0.000037815 -0.000003312 -0.000008342 0.000039821 0.000015731 -0.000018617 -0.000016967 0.000006386 0.000000606 0.000005816 0.000013487 0.000015869 -0.000031220 -0.000008104 -0.000001093 0.000021584 -0.000030171 0.000019914 -0.000013858 -0.000025174 0.000019030 0.000020435 0.000005994 -0.000028558 0.000023477 -0.000005923 0.000003489 -0.000026903 -0.000000877 -0.000002802 0.000019605 0.000029039 0.000019016 -0.000018019 -0.000005465 0.000051052 -0.000043846 0.000055650 -0.000008488 -0.000007053 0.000013824 -0.000026290 0.000019001 363.69259999999974 AuxInfo=1/0/N:23,8,21,22,15,16,24,25,17,18,9,10,19,13,11,26,12,14,20,27,1,6,7,4,5,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:48ClOON2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s3s8;;s2;s11;s3;s11;s11;s12s15;s12s16;s4s14;s5s6s14;s13;s13;s19;s21;s22;s1s24s25;s4s5s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s25;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000198605 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H21ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.69259999999974 0 1 AuxInfo=1/0/N:23,8,21,22,15,16,24,25,17,18,9,10,19,13,11,26,12,14,20,27,1,6,7,4,5,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:48ClOON2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s3s8;;s2;s11;s3;s11;s11;s12s15;s12s16;s4s14;s5s6s14;s13;s13;s19;s21;s22;s1s24s25;s4s5s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s25;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4462.inp" -scrdir="/scratch/" chk=000198605-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198605 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000052 0.172233 0.024932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.644523e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2302.2687649691 320 744 320 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.69259999999974 AuxInfo=1/0/N:23,8,21,22,15,16,24,25,17,18,9,10,19,13,11,26,12,14,20,27,1,6,7,4,5,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:48ClOON2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s3s8;;s2;s11;s3;s11;s11;s12s15;s12s16;s4s14;s5s6s14;s13;s13;s19;s21;s22;s1s24s25;s4s5s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s25;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.404737 0.000000 13.118293 3.607839 0.000000 13.817821 6.131298 3.750607 0.000000 15.732644 7.061117 3.713758 2.455811 0.000000 15.771307 6.332729 2.788483 4.170535 2.354313 0.000000 15.987610 8.354775 5.516562 2.340867 2.340324 4.694266 0.000000 12.693488 2.413904 2.428566 5.892679 5.941505 4.582977 7.746261 0.000000 11.259440 1.477732 2.954448 6.198419 6.655039 5.511424 8.276075 1.530519 0.000000 13.123282 2.958686 1.491887 4.494634 4.597849 3.631362 6.294062 1.530436 2.551130 0.000000 6.149398 4.256442 7.190401 8.609621 10.214801 9.946200 10.935588 6.561972 5.176645 7.028803 0.000000 9.007218 1.401672 4.643734 6.760123 7.979839 7.426734 9.070354 3.733961 2.468280 4.254109 2.857842 0.000000 4.660358 5.745024 8.596430 9.769292 11.490836 11.324277 12.064095 8.044123 6.638208 8.496861 1.489043 4.346881 0.000000 13.654087 4.638511 1.425353 2.423117 2.443973 2.435045 4.093080 3.741359 4.262592 2.449446 7.914580 5.562516 9.255020 0.000000 6.995350 3.759342 6.453618 8.312461 9.656337 9.153365 10.612808 5.807652 4.315011 6.429257 1.419372 2.442993 2.536755 7.317901 0.000000 6.992861 3.685392 6.783044 8.016043 9.707399 9.554209 10.346150 6.097670 4.911029 6.412372 1.425311 2.444038 2.538221 7.427353 2.431505 0.000000 8.390209 2.496694 5.178410 7.427037 8.557601 7.886765 9.711343 4.405143 2.904727 5.094258 2.473950 1.417292 3.839705 6.161409 1.411153 2.822368 0.000000 8.380523 2.386156 5.591282 7.094255 8.620110 8.357337 9.420454 4.788836 3.742713 5.077910 2.468694 1.417760 3.832415 6.296395 2.814142 1.404257 2.451550 0.000000 13.024041 4.809572 2.503590 1.375319 2.815599 3.700974 3.585161 4.582112 4.823690 3.261211 7.538259 5.499035 8.784943 1.409568 7.146581 6.974386 6.167060 5.968546 0.000000 15.030874 5.947344 2.448991 2.793020 1.363844 1.377799 3.567298 4.649965 5.400042 3.403666 9.322643 6.939630 10.658721 1.434356 8.668340 8.858663 7.487205 7.713184 2.438527 0.000000 4.109367 6.616533 9.113950 10.193934 11.887524 11.745110 12.425801 8.780540 7.310275 9.223353 2.537796 5.230388 1.423197 9.733679 3.041333 3.777939 4.429638 4.961141 9.260194 11.089389 0.000000 4.109043 6.571845 9.640070 10.691227 12.506693 12.400435 12.985489 8.941964 7.616012 9.386207 2.535347 5.222987 1.423180 10.275178 3.772875 3.035124 4.963123 4.415294 9.745810 11.700373 2.436358 0.000000 11.590985 3.985433 3.022056 2.455247 4.324987 4.993860 4.795506 4.534152 4.377385 3.471357 6.179617 4.394879 7.383266 2.561549 5.948248 5.571511 5.114713 4.669939 1.510751 3.852112 7.912652 8.295447 0.000000 2.797890 8.005089 10.501132 11.415934 13.181327 13.110600 13.609148 10.187820 8.716394 10.623651 3.838589 6.611808 2.473434 11.078793 4.428262 4.966729 5.827806 6.242698 10.546865 12.427869 1.410993 2.824287 9.180881 0.000000 2.797575 7.967819 10.963915 11.863496 13.745236 13.704759 14.123764 10.328589 8.976826 10.765969 3.836969 6.605888 2.473479 11.560070 4.964202 4.422437 6.246861 5.814026 10.977368 12.979190 2.824451 1.410926 9.513504 2.457056 0.000000 1.825692 8.579214 11.333399 12.179563 14.039139 14.012559 14.398070 10.870988 9.444510 11.307508 4.323707 7.181532 2.834666 11.906943 5.206794 5.204988 6.589304 6.580095 11.323804 13.294622 2.426791 2.426621 9.894194 1.408027 1.407966 0.000000 15.117274 7.060570 4.137772 1.371556 1.373818 3.583218 1.379054 6.388169 6.914941 4.960157 9.832648 7.828161 11.028782 2.714262 9.432265 9.267986 8.460345 8.279164 2.337163 2.318455 11.424310 11.987277 3.707168 12.663496 13.175666 13.471203 0.000000 12.910248 2.623578 3.391937 6.606662 6.688686 5.356545 8.433146 1.106283 2.165016 2.158311 6.787570 3.967958 8.266800 4.582207 6.164066 6.189490 4.805547 4.843436 5.340929 5.447275 9.137651 9.023895 5.213896 10.525698 10.426591 11.089530 7.111713 0.000000 13.397413 3.373293 2.646897 6.343649 5.995722 4.265420 8.011214 1.106940 2.153693 2.167058 7.329470 4.586374 8.788318 4.003450 6.423717 7.009728 5.015260 5.757155 5.078062 4.645709 9.423093 9.754987 5.258189 10.827694 11.120553 11.586938 6.650848 1.788073 0.000000 11.129717 2.124765 2.579839 5.713319 6.187013 5.137051 7.780015 2.179821 1.107077 2.776209 5.184264 2.754538 6.589114 3.820753 4.197533 5.100036 2.849524 4.074718 4.356411 4.962646 7.073907 7.706602 3.958265 8.477878 9.017008 9.336864 6.425906 3.088898 2.538089 0.000000 11.146675 2.122640 3.926721 7.285862 7.639608 6.302995 9.338744 2.185763 1.108731 3.511445 5.203269 2.767490 6.608169 5.289733 4.218488 5.115870 2.869581 4.086899 5.910952 6.346014 7.256581 7.570948 5.448091 8.633868 8.902881 9.354523 7.970331 2.528135 2.472179 1.810734 0.000000 14.181701 3.937482 2.131005 4.701431 4.388143 3.303248 6.180692 2.191549 3.515541 1.108390 8.078355 5.280691 9.550475 2.727143 7.509805 7.391207 6.166548 6.025892 3.671013 3.264724 10.312399 10.391201 4.180865 11.710538 11.779990 12.364760 4.916326 2.493557 2.530758 3.808552 4.358097 0.000000 12.533097 2.608321 2.131643 4.228994 4.871207 4.400616 6.208504 2.182509 2.791182 1.105304 6.495033 3.814610 7.941016 2.704304 6.100800 5.716941 4.865593 4.375368 3.020939 3.865214 8.754188 8.738679 2.873928 10.130456 10.116043 10.727063 4.935775 2.538638 3.092161 3.079030 3.824206 1.804383 0.000000 6.718424 4.650200 7.069169 8.996109 10.249911 9.669416 11.248493 6.485695 4.957822 7.183662 2.179442 3.428276 2.754542 7.958009 1.095956 3.430504 2.161352 3.909673 7.844477 9.251858 2.771240 4.067738 6.717242 4.064724 5.047387 5.025181 10.071633 6.909079 6.965627 4.715497 4.724921 8.270815 6.965157 0.000000 6.713861 4.543183 7.579239 8.457820 10.300141 10.315470 10.750181 6.944839 5.865697 7.144631 2.186057 3.429487 2.756745 8.107081 3.430184 1.095731 3.917634 2.157564 7.523840 9.538629 4.070802 2.766585 6.070874 5.047547 4.058634 5.021839 9.753751 6.957528 7.911835 6.092042 6.116674 8.067190 6.341616 4.346112 0.000000 9.094739 2.789102 4.887106 7.498232 8.350887 7.452266 9.698208 4.120727 2.599663 4.958782 3.454197 2.193020 4.704149 5.987152 2.168121 3.915878 1.093693 3.451206 6.202053 7.209072 5.081628 5.895843 5.362853 6.452831 7.117912 7.335212 8.406184 4.654923 4.508384 2.361447 2.375802 6.012918 4.969393 2.471483 5.011219 0.000000 9.113335 2.567963 5.589767 6.857660 8.416836 8.265741 9.130381 4.777211 4.042785 4.878356 3.465075 2.167634 4.719472 6.183180 3.908301 2.182858 3.435115 1.094332 5.800195 7.572298 5.912191 5.096877 4.541334 7.135516 6.469270 7.353016 8.033642 4.681734 5.834094 4.507065 4.519248 5.703633 4.026391 5.003790 2.500386 4.347917 0.000000 4.959627 6.374826 8.549523 9.685012 11.274223 11.092372 11.874693 8.379316 6.889755 8.809479 2.758123 5.050410 2.184693 9.165476 2.776518 4.073687 4.070496 5.046014 8.747829 10.472867 1.095431 3.434786 7.485283 2.161920 3.919393 3.414012 10.861959 8.851783 8.938926 6.512763 6.853055 9.914259 8.432999 2.283908 4.576117 4.549648 6.056917 0.000000 4.958992 6.292361 9.535286 10.632343 12.437316 12.312662 12.934862 8.676096 7.452401 9.119607 2.754141 5.036743 2.184690 10.185483 4.065047 2.764937 5.042817 4.050979 9.671273 11.618152 3.434778 1.095335 8.222094 3.919165 2.161604 3.413672 11.926824 8.635211 9.547182 7.687219 7.420598 10.068484 8.417720 4.570766 2.275063 6.041848 4.562197 4.350379 0.000000 11.168254 4.714743 3.890536 2.651722 4.774456 5.693352 4.868666 5.487409 5.136471 4.516323 6.161433 4.845373 7.211671 3.336576 5.997243 5.680855 5.376600 5.019578 2.145293 4.495814 7.595426 8.153325 1.103339 8.786697 9.274804 9.542600 3.965804 6.212739 6.169638 4.576566 6.150080 5.251407 3.954692 6.684706 6.121245 5.663553 5.010713 7.132261 8.193308 0.000000 11.031101 3.007052 2.599155 3.384016 4.871581 5.037366 5.703929 3.746092 3.359977 2.981742 5.375900 3.403808 6.664196 2.696662 5.005137 4.859345 4.072221 3.892627 2.177474 4.114492 7.211968 7.642079 1.101423 8.538679 8.906414 9.286282 4.505322 4.472007 4.496188 2.923188 4.401147 3.903332 2.460351 5.770770 5.508014 4.279298 3.926086 6.761963 7.581967 1.799339 0.000000 11.625532 4.075983 3.663402 2.837627 4.825354 5.599871 5.067628 4.806505 4.751028 3.700322 6.253913 4.502562 7.443779 3.217882 6.237949 5.419016 5.453220 4.487334 2.161529 4.445461 8.127888 8.193063 1.106075 9.366732 9.421577 9.936521 4.104290 5.278673 5.665313 4.566061 5.818136 4.294239 2.840275 7.118712 5.756897 5.864442 4.117858 7.841498 7.995505 1.774371 1.794104 0.000000 2.927904 8.748346 11.016408 11.867013 13.594068 13.538605 13.997215 10.835998 9.344720 11.261656 4.719003 7.377613 3.464690 11.564359 5.102399 5.912780 6.475768 7.129910 11.038548 12.868923 2.182622 3.918153 9.725528 1.093908 3.446045 2.177369 13.081651 11.249958 11.410896 9.005089 9.253144 12.361632 10.823499 4.567829 6.055289 6.977223 8.055218 2.495288 5.013031 9.254706 9.102171 10.000454 0.000000 2.927498 8.687942 11.789573 12.628105 14.554773 14.545363 14.880956 11.068423 9.769733 11.500088 4.716575 7.368094 3.464685 12.374360 5.908584 5.093756 7.131474 6.458960 11.764365 13.802823 3.918309 2.182536 10.282746 3.446089 1.093895 2.177368 13.955691 11.083986 11.896971 9.887723 9.689928 12.479738 10.802709 6.054338 4.559002 8.037268 6.992736 5.013248 2.494867 10.070649 9.711014 10.099263 4.346208 0.000000 16.741100 7.341036 3.804836 4.743786 2.534958 1.016833 4.784160 5.517306 6.490540 4.597910 10.950732 8.441885 12.319890 3.351070 10.142366 10.566973 8.880662 9.371622 4.504692 2.069719 12.711578 13.406627 5.880789 14.068926 14.704233 14.991720 3.895984 6.241441 5.115421 6.113700 7.240688 4.152651 5.362723 10.630756 11.321421 8.414133 9.264489 12.034602 13.326228 6.522710 6.001807 6.469432 14.469921 15.550396 0.000000 15.360064 5.780624 2.408313 4.746728 3.269622 1.017007 5.586997 3.864117 4.799031 3.197244 9.470707 6.897070 10.869524 2.614043 8.594870 9.142726 7.286208 7.935088 4.007051 2.071357 11.295846 11.961708 5.091681 12.677266 13.278401 13.587192 4.384714 4.671679 3.390094 4.462290 5.490318 2.967694 4.132656 9.074684 9.966943 6.770470 7.914707 10.639385 11.875508 5.846890 4.912705 5.730541 13.112801 14.127870 1.774568 0.000000 16.952581 9.118528 6.070314 3.265993 2.512924 4.774658 1.015480 8.298939 8.932070 6.863625 11.850130 9.901286 13.001120 4.678744 11.469231 11.277747 10.521836 10.315015 4.405611 3.866703 13.346788 13.945634 5.711105 14.541314 15.094993 15.357052 2.075260 8.981977 8.458956 8.437660 9.968412 6.632650 6.893214 12.080067 11.709588 10.442134 10.024192 12.765126 13.894893 5.827468 6.563741 6.007543 14.910373 15.862824 4.646418 5.743108 0.000000 15.696125 8.612372 6.080560 2.506025 3.262814 5.595337 1.015639 8.267295 8.685037 6.807621 10.884430 9.215757 11.935585 4.664948 10.675831 10.266930 9.875873 9.431842 3.873113 4.381712 12.288019 12.802976 4.837320 13.414553 13.888919 14.159032 2.069438 8.931464 8.634126 8.186592 9.768796 6.779736 6.573261 11.329929 10.584280 9.957657 9.119469 11.779996 12.760961 4.745584 5.842836 5.002559 13.799540 14.616525 5.758638 6.440020 1.774929 0.000000 C20H21ClN4O2 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 0 363.69259999999974 AuxInfo=1/0/N:23,8,21,22,15,16,24,25,17,18,9,10,19,13,11,26,12,14,20,27,1,6,7,4,5,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:48ClOON2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s3s8;;s2;s11;s3;s11;s11;s12s15;s12s16;s4s14;s5s6s14;s13;s13;s19;s21;s22;s1s24s25;s4s5s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s25;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3829971 0.0475511 0.0442237 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= 21736 NPrTT= 110375 LenC2= 15906 LenP2D= 48337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.89D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 283 283 283 285 285 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1602.27548302762 -1602.37827159163 -0.102788564011 -1602.63616673499 -0.257895143357 -1602.63727165195 -0.001104916961 -1602.68614095343 -0.048869301476 -1602.68886957287 -0.002728619441 -1602.68897359169 -0.000104018823 -1602.68899480563 -0.000021213935 -1602.68897365746 0.000021148170 -1602.68897898212 -0.000005324660 -1602.68897582089 0.000003161228 -1602.68898099265 -0.000005171763 -1602.68898110322 -0.000000110564 -1602.68898110573 -0.000000002513 -1602.68898110578 -0.000000000055 -1602.68898110583 -0.000000000047 -1602.68898111 16 1.595819566703e+03 -8.360071905990e+03 2.859294593212e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 939524096 MDV= 939313243 LenX= 939313243 LenY= 939210402 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523292 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= 610000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 7.97D+02 1.94D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 1.79D+02 2.35D+00. 144 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 8.47D-01 1.24D-01. 144 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 9.01D-04 4.34D-03. 107 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 1.80D-07 3.16D-05. 14 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 1.81D-11 4.21D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 4.73D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 700 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.014 -50.069 230.394 -5.567 11.471 199.511 664.508 -113.265 418.070 -16.161 38.271 420.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6677.100S Fri Nov 3 11:53:42 2017 -100.70041 -18.79758 -18.78231 -14.01275 -14.00157 -13.98237 -13.97460 -9.98973 -9.98042 -9.97063 -9.96625 -9.96046 -9.95297 -9.94362 -9.94309 -9.92645 -9.92113 -9.92108 -9.91902 -9.91723 -9.91715 -9.91583 -9.91449 -9.91334 -9.91309 -9.90950 -9.88263 -9.17944 -7.00514 -6.99151 -6.99117 -0.97337 -0.95325 -0.90665 -0.85229 -0.81002 -0.80993 -0.78741 -0.78295 -0.76040 -0.73491 -0.70103 -0.69211 -0.68719 -0.68354 -0.65593 -0.64258 -0.62229 -0.57958 -0.57300 -0.56408 -0.55858 -0.55179 -0.53550 -0.52223 -0.51214 -0.49400 -0.48788 -0.47480 -0.46366 -0.45182 -0.44110 -0.43551 -0.42954 -0.42798 -0.41458 -0.41153 -0.40954 -0.40431 -0.39584 -0.39408 -0.38988 -0.38092 -0.36661 -0.36135 -0.35662 -0.35340 -0.35072 -0.34448 -0.33863 -0.33561 -0.33195 -0.32574 -0.31921 -0.31621 -0.31067 -0.30181 -0.29821 -0.28339 -0.27543 -0.26638 -0.25255 -0.24776 -0.23954 -0.23924 -0.23483 -0.22793 -0.20701 -0.18959 -0.18301 -0.17401 -0.06398 -0.05198 -0.04352 -0.03882 -0.01409 -0.01192 -0.00952 0.03382 0.04939 0.07012 0.07832 0.08030 0.08288 0.08767 0.09727 0.09755 0.10127 0.10592 0.11060 0.11705 0.12446 0.12815 0.12895 0.13341 0.14017 0.14726 0.14909 0.15597 0.15664 0.16109 0.16310 0.16783 0.17176 0.17359 0.17658 0.19048 0.19307 0.19545 0.20128 0.20418 0.20874 0.21211 0.21324 0.21716 0.22804 0.23548 0.24014 0.24836 0.25053 0.26303 0.26806 0.27966 0.28510 0.28756 0.28876 0.29194 0.29477 0.30006 0.30385 0.31108 0.31786 0.32081 0.32550 0.32719 0.33100 0.33676 0.34313 0.35175 0.35374 0.35433 0.35669 0.36409 0.36589 0.37062 0.37441 0.37923 0.38099 0.38357 0.38609 0.39103 0.39830 0.39926 0.40355 0.40576 0.41503 0.41682 0.42140 0.42433 0.42851 0.43161 0.43297 0.44733 0.44999 0.45319 0.45827 0.46095 0.46762 0.47876 0.48517 0.48934 0.49277 0.49930 0.50972 0.52117 0.52795 0.53207 0.54740 0.55772 0.56625 0.57061 0.58145 0.58914 0.60231 0.60853 0.61520 0.62423 0.62842 0.63592 0.65087 0.65878 0.67274 0.67637 0.68675 0.69167 0.71421 0.72358 0.74012 0.74296 0.75345 0.76395 0.77576 0.79244 0.80263 0.80696 0.81546 0.83630 0.85361 0.85975 0.86733 0.88326 0.89007 0.90197 0.91449 0.92562 0.93868 0.94070 0.94452 0.95330 0.96270 0.96926 0.97176 0.97537 0.99773 1.00884 1.03012 1.04219 1.05165 1.05822 1.07391 1.07717 1.09860 1.10432 1.11511 1.11923 1.13274 1.15005 1.16838 1.17655 1.19273 1.19804 1.20882 1.22342 1.24001 1.24383 1.25190 1.30810 1.32789 1.33318 1.34778 1.35829 1.38790 1.39562 1.44537 1.47104 1.48143 1.50557 1.77412 1.83032 5.87747 5.90841 5.91239 8.80759 22.25132 22.36033 22.40949 22.46435 22.48027 22.51900 22.56163 22.57059 22.57120 22.58164 22.58317 22.61812 22.64587 22.65278 22.68767 22.70645 22.71471 22.71650 22.76392 22.78843 31.46397 31.47949 31.56021 31.56359 41.56347 41.57193 217.70909 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 Cl O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.063747 -0.283020 -0.322229 -0.083806 -0.098312 -0.626802 -0.595504 -0.434768 -0.286870 -0.286208 0.351041 0.366589 0.359040 0.063530 -0.393673 -0.370913 -0.359986 -0.398968 0.144630 0.138291 -0.383950 -0.386534 -0.776141 -0.223835 -0.222609 -0.107887 -0.049452 0.219975 0.205341 0.238167 0.214057 0.217546 0.242393 0.234908 0.238368 0.250025 0.248562 0.242131 0.241894 0.246639 0.248161 0.235587 0.253179 0.253168 0.322285 0.331390 0.322893 0.325422 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O N N N N C C C C C C C C C C C C C C C C C C C C -0.063747 -0.283020 -0.322229 -0.083806 -0.098312 0.026873 0.052811 -0.009452 0.165354 0.173731 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