Gaussian 09 GINC-KIMIK2035 CBGUSER 000189364 EM64L-G09RevD.01 17-Oct-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 321.6790999999998 0 1 AuxInfo=1/0/N:20,15,12,13,14,10,23,21,22,9,17,18,8,11,24,19,16,7,1,3,6,5,4,2/E:(3,4)(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:50ClNNN2N2N2CCCCC3CCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s8;s9;s7;s7;s7;s10;s8;s2s4s5;s11;s11;s3s4s6;s14;s17;s18;s21s22;s1s5s6;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s2;s3;s15;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24279.inp" -scrdir="/scratch/" chk=000189364.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 000189364 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 14 14 14 14 14 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 14.0030740 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 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 2 2 2 2 2 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 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 20 20 20 21 21 22 22 23 24 7 16 38 8 19 39 16 19 16 24 19 24 11 12 13 9 15 25 10 26 27 14 28 29 17 18 30 31 32 33 34 35 20 36 37 40 41 42 21 43 22 44 45 46 47 23 48 23 49 50 1.7218 1.5053 1.3738 1.024 1.4955 1.3705 1.0204 1.379 1.3921 1.4097 1.3558 1.3997 1.3617 1.5324 1.5416 1.5343 1.5414 1.532 1.1267 1.5332 1.1068 1.1091 1.535 1.108 1.1078 1.4013 1.4045 1.0968 1.0956 1.0982 1.1023 1.0942 1.0961 1.5268 1.1077 1.1075 1.1004 1.0945 1.0956 1.3988 1.0887 1.3968 1.0896 1.0961 1.0963 1.0958 1.3971 1.0884 1.3985 1.0887 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 7 7 16 8 8 19 16 16 19 2 2 2 11 11 12 3 3 3 9 9 15 8 8 8 10 10 26 9 9 9 14 14 28 7 7 17 7 7 7 30 30 31 7 7 7 33 33 34 10 10 10 20 20 36 8 8 8 40 40 41 2 2 4 11 11 21 11 11 22 3 3 4 14 14 14 45 45 46 17 17 23 18 18 23 21 21 22 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 38 38 19 39 39 19 24 24 11 12 13 12 13 13 9 15 25 15 25 25 10 26 27 26 27 27 14 28 29 28 29 29 17 18 18 30 31 32 31 32 32 33 34 35 34 35 35 20 36 37 36 37 37 40 41 42 41 42 42 4 5 5 21 43 43 22 44 44 4 6 6 45 46 47 46 47 47 23 48 48 23 49 49 22 50 50 5 6 6 125.1672 117.8797 116.9396 122.8195 118.2395 118.2035 115.8335 114.9612 114.6144 110.1679 106.5036 108.3592 108.0476 113.4271 110.1137 108.6027 109.5932 108.2257 111.3147 109.9034 109.1449 112.2175 110.8193 108.5136 110.2823 109.6379 105.1058 111.4451 109.9676 110.184 109.8443 109.8669 105.3573 120.9623 119.9216 119.0646 112.3317 112.3104 110.2286 108.1825 106.4788 107.0005 111.0466 111.8709 111.6372 107.8064 106.7631 107.4709 111.5602 109.9401 109.9659 109.6641 109.6888 105.8623 110.6196 112.7207 111.2427 107.4072 106.7962 107.788 121.6391 114.7561 123.6041 120.3866 120.6282 118.9844 120.4544 120.3109 119.2324 116.4297 119.5707 123.9839 111.6699 111.6365 111.2151 107.2787 107.4215 107.382 120.2918 119.7166 119.9916 120.2075 119.7956 119.9968 119.5936 120.2428 120.1636 116.6823 116.3259 126.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 16 16 16 38 38 38 7 7 38 38 19 19 19 39 39 39 8 8 39 39 19 19 16 16 24 24 16 16 24 24 19 19 2 2 12 12 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 12 3 3 3 15 15 15 25 25 25 3 3 3 9 9 9 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 7 7 18 18 7 7 17 17 10 10 10 36 36 36 37 37 37 11 11 43 43 11 11 44 44 17 17 48 48 18 18 49 49 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 7 7 7 7 7 7 16 16 16 16 8 8 8 8 8 8 19 19 19 19 16 16 19 19 16 16 24 24 19 19 24 24 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 11 12 13 11 12 13 4 5 4 5 9 15 25 9 15 25 4 6 4 6 2 5 3 6 2 4 1 6 3 4 1 5 17 18 17 18 17 18 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 10 26 27 10 26 27 10 26 27 40 41 42 40 41 42 40 41 42 14 28 29 14 28 29 14 28 29 20 36 37 20 36 37 20 36 37 21 43 21 43 22 44 22 44 45 46 47 45 46 47 45 46 47 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21 50 -60.7504 -177.6897 63.8715 120.6265 3.6872 -114.7516 -0.5151 179.2118 178.1196 -2.1534 152.7216 -85.4815 33.4464 -37.3032 84.4936 -156.5785 176.1771 -5.207 6.1985 -175.1855 178.6364 -1.0658 178.8944 0.3462 -178.9481 0.7728 179.9423 0.3169 -177.9153 0.59 179.4198 -0.9536 144.1916 -38.4409 -99.8341 77.5334 22.5341 -160.0984 59.2741 -62.948 177.8413 -59.0679 178.71 59.4992 176.5546 54.3325 -64.8782 -69.0862 170.4142 49.9327 53.5768 -66.9229 172.5956 174.7918 54.2921 -66.1893 -69.3119 54.4619 169.3818 169.9487 -66.2776 48.6424 48.9064 172.6801 -72.3999 60.2613 -60.0092 178.7849 -179.5827 60.1468 -61.0591 -58.0974 -178.3679 60.4262 -178.65 -56.5932 59.1143 57.2769 179.3337 -64.9588 -57.9912 64.0655 179.7731 179.9671 58.0804 -58.0969 57.8391 -64.0476 179.7751 -57.6146 -179.5014 64.3214 177.7128 -2.6014 0.3232 -179.9911 -177.8936 2.6547 -0.4762 -179.9279 60.0099 -60.0858 179.9985 -177.9441 61.9602 -57.9556 -62.0859 177.8184 57.9027 -0.0523 179.8617 -179.7432 0.1708 0.3586 -179.5551 179.8161 -0.0975 -0.0708 179.8789 -179.9845 -0.0349 -0.0818 179.9685 179.8317 -0.118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 300 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= 16912 LenP2D= 51082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.41D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00231 0.00246 0.00304 0.00329 0.00333 0.00339 0.00343 0.00411 0.00622 0.01073 0.01119 0.01426 0.01753 0.01819 0.01965 0.02036 0.02062 0.02082 0.02088 0.02105 0.02114 0.02118 0.02119 0.02122 0.02167 0.02934 0.03306 0.03434 0.03492 0.03860 0.04163 0.04525 0.04743 0.04788 0.04825 0.05113 0.05428 0.05487 0.05523 0.05542 0.05562 0.05613 0.05650 0.05737 0.05931 0.06164 0.06385 0.06804 0.08380 0.08387 0.08559 0.12212 0.12238 0.12348 0.14049 0.15652 0.15723 0.15963 0.15983 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16056 0.16166 0.16292 0.16306 0.16954 0.17428 0.18826 0.21615 0.21891 0.21997 0.22002 0.22073 0.22384 0.22694 0.23678 0.24929 0.25012 0.25034 0.25283 0.25834 0.26143 0.26552 0.28315 0.28556 0.28995 0.29044 0.29198 0.29513 0.30034 0.31320 0.31477 0.32126 0.32723 0.32820 0.32837 0.32853 0.32881 0.32980 0.33068 0.33571 0.33657 0.33900 0.34036 0.34070 0.34104 0.34131 0.34160 0.34170 0.34195 0.34292 0.34418 0.34869 0.34966 0.35008 0.35081 0.35222 0.41584 0.41879 0.42300 0.43702 0.44109 0.44401 0.45238 0.45406 0.45695 0.45980 0.46583 0.48031 0.50802 0.51527 0.52895 0.54110 RFO step: Lambda=-8.31675203D-08. 1 2 0.00098176 0.00000055 0.00000018 0.00000002 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 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3.45015 2.81720 2.58390 1.93218 2.79929 2.57646 1.93313 2.57376 2.60105 2.64268 2.53247 2.62075 2.54387 2.92850 2.94060 2.93014 2.92434 2.92341 2.08813 2.91899 2.10170 2.09352 2.92094 2.09665 2.09564 2.67618 2.68132 2.08829 2.09110 2.08313 2.08180 2.08645 2.08664 2.91745 2.09645 2.09687 2.08527 2.09052 2.08887 2.67228 2.06828 2.66593 2.07210 2.09081 2.09051 2.08905 2.66915 2.07159 2.67307 2.07110 2.07075 2.21359 2.07428 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-0.00012 -0.00006 -0.00007 0.00063 0.00054 0.00063 0.00054 0.00044 0.00054 0.00056 0.00047 0.00056 0.00039 0.00034 0.00031 0.00038 0.00033 0.00030 0.00031 0.00026 0.00023 -0.00003 -0.00001 0.00007 0.00006 0.00008 0.00016 0.00013 0.00015 0.00023 -0.00011 -0.00010 -0.00009 -0.00005 -0.00004 -0.00003 -0.00007 -0.00005 -0.00004 0.00009 0.00007 0.00009 0.00008 0.00006 0.00008 0.00002 0.00000 0.00002 0.00007 0.00010 -0.00021 -0.00018 -0.00007 -0.00003 0.00019 0.00023 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00008 0.00009 0.00005 0.00006 -0.00005 -0.00006 -0.00009 -0.00010 0.00006 -0.00004 0.00006 -0.00004 -0.00008 0.00002 -0.00007 0.00003 3.45031 2.81723 2.58391 1.93219 2.79928 2.57649 1.93316 2.57374 2.60098 2.64269 2.53250 2.62077 2.54386 2.92847 2.94065 2.93017 2.92437 2.92343 2.08814 2.91899 2.10171 2.09352 2.92096 2.09665 2.09564 2.67618 2.68131 2.08830 2.09112 2.08314 2.08180 2.08647 2.08664 2.91746 2.09646 2.09687 2.08527 2.09055 2.08889 2.67229 2.06830 2.66592 2.07211 2.09083 2.09052 2.08907 2.66917 2.07160 2.67309 2.07111 2.07075 2.21371 2.07418 1.99494 2.17972 2.08267 2.01531 2.00966 1.97555 1.97508 1.92742 1.84565 1.91144 1.88920 1.97792 1.90731 1.90886 1.93213 1.85204 1.96097 1.91392 1.89264 1.99149 1.90744 1.88210 1.91692 1.91056 1.84973 1.97202 1.90491 1.91453 1.90804 1.90872 1.85174 2.13023 2.08606 2.06490 1.93917 1.93294 1.91537 1.90461 1.88054 1.88980 1.92794 1.93890 1.90720 1.90932 1.89855 1.88090 1.96973 1.90723 1.90638 1.91143 1.91167 1.85379 1.92503 1.93959 1.92609 1.89553 1.88804 1.88825 2.10606 2.00065 2.17647 2.10877 2.09934 2.07499 2.11291 2.08344 2.08660 2.04101 2.06408 2.17808 1.93759 1.93677 1.94621 1.87742 1.88154 1.88153 2.10098 2.08816 2.09405 2.09760 2.09040 2.09519 2.08120 2.10115 2.10083 2.01874 2.01324 2.25119 -1.05699 -3.09696 1.13299 2.11495 0.07498 -1.97825 -0.00912 3.12819 3.10330 -0.04258 2.57930 -1.53403 0.51608 -0.67991 1.48995 -2.74313 3.10029 -0.04791 0.07226 -3.07594 3.11221 -0.02465 -3.13133 0.01734 -3.12666 0.01046 -3.13282 0.01454 -3.13127 0.00315 3.12656 -0.02078 2.52375 -0.68686 -1.74663 1.32594 0.37190 -2.83872 1.04199 -1.07776 3.11991 -1.02363 3.13981 1.05430 3.09799 0.97824 -1.10727 -1.15872 3.00232 0.92932 1.00189 -1.12025 3.08994 3.11022 0.98808 -1.08492 -1.14178 1.01178 3.01497 2.98852 -1.14110 0.86209 0.88240 3.03596 -1.24404 0.99340 -1.10983 3.07856 3.13320 1.02997 -1.06482 -1.03164 -3.13487 1.05352 3.11635 -1.04011 0.98181 0.96792 3.09465 -1.16662 -1.05615 1.07058 3.09250 3.12981 0.99863 -1.02250 1.00485 -1.12633 3.13572 -1.01559 3.13642 1.11529 3.07547 -0.08004 0.00210 3.12977 -3.07970 0.08504 -0.00455 -3.12300 1.04297 -1.04395 3.14139 -3.11140 1.08486 -1.01298 -1.08493 3.11134 1.01349 -0.00071 3.13855 -3.12857 0.01069 0.00561 -3.13313 3.12402 -0.01472 0.00167 3.13977 -3.13758 0.00052 -0.00408 3.14100 3.13464 -0.00346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.004732 0.000982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.698690e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 20 20 20 21 21 22 22 23 24 7 16 38 8 19 39 16 19 16 24 19 24 11 12 13 9 15 25 10 26 27 14 28 29 17 18 30 31 32 33 34 35 20 36 37 40 41 42 21 43 22 44 45 46 47 23 48 23 49 50 1.8257 1.4908 1.3673 1.0225 1.4813 1.3634 1.023 1.362 1.3764 1.3984 1.3401 1.3868 1.3462 1.5497 1.5561 1.5506 1.5475 1.547 1.105 1.5447 1.1122 1.1078 1.5457 1.1095 1.109 1.4162 1.4189 1.1051 1.1066 1.1023 1.1016 1.1041 1.1042 1.5438 1.1094 1.1096 1.1035 1.1063 1.1054 1.4141 1.0945 1.4108 1.0965 1.1064 1.1063 1.1055 1.4125 1.0962 1.4145 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 7 7 16 8 8 19 16 16 19 2 2 2 11 11 12 3 3 3 9 9 15 8 8 8 10 10 26 9 9 9 14 14 28 7 7 17 7 7 7 30 30 31 7 7 7 33 33 34 10 10 10 20 20 36 8 8 8 40 40 41 2 2 4 11 11 21 11 11 22 3 3 4 14 14 14 45 45 46 17 17 23 18 18 23 21 21 22 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 38 38 19 39 39 19 24 24 11 12 13 12 13 13 9 15 25 15 25 25 10 26 27 26 27 27 14 28 29 28 29 29 17 18 18 30 31 32 31 32 32 33 34 35 34 35 35 20 36 37 36 37 37 40 41 42 41 42 42 4 5 5 21 43 43 22 44 44 4 6 6 45 46 47 46 47 47 23 48 48 23 49 49 22 50 50 5 6 6 126.8296 118.8475 114.3028 124.8832 119.3315 115.4731 115.1452 113.1907 113.1618 110.4338 105.7449 109.5199 108.2424 113.33 109.2766 109.3634 110.705 106.1221 112.3572 109.6569 108.4377 114.1007 109.2912 107.8377 109.8333 109.464 105.9816 112.9878 109.1429 109.698 109.3228 109.3609 106.0945 122.0573 119.519 118.3085 111.1068 110.7511 109.7379 109.1269 107.7472 108.2787 110.4565 111.0931 109.2784 109.3943 108.78 107.7687 112.8547 109.2767 109.2282 109.5171 109.5316 106.2147 110.2934 111.1301 110.356 108.6085 108.174 108.1931 120.6681 114.6301 124.7012 120.8243 120.2837 118.8872 121.0618 119.3723 119.5528 116.9407 118.2625 124.7952 111.0163 110.9679 111.51 107.5689 107.8041 107.8028 120.3778 119.6426 119.9795 120.1835 119.7715 120.0448 119.2433 120.3868 120.3696 115.665 115.3478 128.9867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 16 16 16 38 38 38 7 7 38 38 19 19 19 39 39 39 8 8 39 39 19 19 16 16 24 24 16 16 24 24 19 19 2 2 12 12 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 12 3 3 3 15 15 15 25 25 25 3 3 3 9 9 9 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 7 7 18 18 7 7 17 17 10 10 10 36 36 36 37 37 37 11 11 43 43 11 11 44 44 17 17 48 48 18 18 49 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 7 7 7 7 7 7 16 16 16 16 8 8 8 8 8 8 19 19 19 19 16 16 19 19 16 16 24 24 19 19 24 24 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 11 12 13 11 12 13 4 5 4 5 9 15 25 9 15 25 4 6 4 6 2 5 3 6 2 4 1 6 3 4 1 5 17 18 17 18 17 18 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 10 26 27 10 26 27 10 26 27 40 41 42 40 41 42 40 41 42 14 28 29 14 28 29 14 28 29 20 36 37 20 36 37 20 36 37 21 43 21 43 22 44 22 44 45 46 47 45 46 47 45 46 47 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21 -60.5781 -177.4579 64.9055 121.1557 4.2759 -113.3607 -0.53 179.2183 177.8037 -2.4479 147.8591 -87.818 29.647 -38.8609 85.462 -157.073 177.662 -2.7712 4.1503 -176.2829 178.3198 -1.402 -179.4771 0.9875 -179.1285 0.6082 -179.455 0.7949 -179.366 0.1638 179.1005 -1.1487 144.6094 -39.3611 -100.0689 75.9606 21.3105 -162.66 59.7087 -61.7472 178.7625 -58.6413 179.9027 60.4124 177.5084 56.0525 -63.4378 -66.4262 171.9893 53.2098 57.3736 -64.2108 177.0096 178.1705 56.5861 -62.1935 -65.4418 57.9509 172.7271 171.2077 -65.3996 49.3765 50.5399 173.9326 -71.2913 56.9195 -63.588 176.3846 179.5159 59.0084 -61.019 -59.1163 -179.6238 60.3489 178.5599 -59.5881 56.2584 55.461 177.3131 -66.8405 -60.509 61.3431 177.1896 179.3199 57.2135 -58.5899 57.569 -64.5374 179.6592 -58.1902 179.7034 63.9 176.2078 -4.5915 0.1321 179.3328 -176.4495 4.8738 -0.2715 -178.9482 59.7581 -59.8143 179.9892 -178.2707 62.1569 -58.0397 -62.1612 178.2663 58.0698 -0.0455 179.8207 -179.2572 0.609 0.3241 -179.5118 178.9984 -0.8375 0.0921 179.8982 -179.7736 0.0324 -0.2295 179.9644 179.606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.6790999999998 AuxInfo=1/0/N:20,15,12,13,14,10,23,21,22,9,17,18,8,11,24,19,16,7,1,3,6,5,4,2/E:(3,4)(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:50ClNNN2N2N2CCCCC3CCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s8;s9;s7;s7;s7;s10;s8;s2s4s5;s11;s11;s3s4s6;s14;s17;s18;s21s22;s1s5s6;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s2;s3;s15;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.969401 0.000000 5.019999 4.749553 0.000000 4.468076 2.403473 2.348362 0.000000 2.626664 2.344457 4.137138 2.457775 0.000000 2.626518 4.147838 2.393881 2.464813 2.431936 0.000000 6.403341 1.505316 5.170607 2.964773 3.783978 5.210148 0.000000 5.291633 6.119470 1.495456 3.755501 5.118225 2.874246 6.645315 0.000000 6.681415 7.159631 2.466334 4.768921 6.415105 4.273280 7.470898 1.541359 0.000000 6.865205 7.256191 3.058182 5.007310 6.561116 4.609311 7.558880 2.552201 1.533217 0.000000 6.877544 2.490982 4.976088 3.107592 4.392456 5.389405 1.532439 6.408517 7.223229 7.587491 0.000000 7.337427 2.441539 6.700106 4.445801 4.741726 6.536881 1.541641 8.165580 9.010905 9.060190 2.487739 0.000000 6.876691 2.464756 5.008599 3.121705 4.377733 5.418705 1.534310 6.483435 7.043444 6.869735 2.563610 2.521423 0.000000 8.378158 8.557405 4.442281 6.353291 8.037915 6.142179 8.697247 3.914232 2.535321 1.534991 8.688042 10.175549 7.853029 0.000000 5.638339 6.687744 2.473841 4.438850 5.642351 3.467050 7.220397 1.531982 2.537597 3.900294 6.716418 8.698410 7.325788 5.065004 0.000000 3.918137 1.373814 3.587315 1.379025 1.409668 2.776577 2.556474 4.864270 6.001470 6.156040 3.119614 3.773738 3.109496 7.544933 5.461143 0.000000 7.947372 3.725684 5.154678 3.765685 5.539231 6.128197 2.553771 6.551945 7.106310 7.484201 1.401337 3.413584 2.915463 8.392129 6.864634 4.182935 0.000000 6.619049 2.890926 5.272189 3.516243 4.343584 5.376070 2.543237 6.570431 7.577549 8.155538 1.404466 3.194901 3.843073 9.353679 6.587381 3.354249 2.418365 0.000000 3.906770 3.632137 1.370523 1.392128 2.767056 1.399652 4.353404 2.517225 3.728827 4.097938 4.384949 5.816144 4.418389 5.560232 3.274328 2.347945 4.923099 4.587034 0.000000 8.894205 9.002937 5.422135 7.007737 8.539924 6.864406 9.132044 5.083832 3.894039 2.531787 9.342685 10.529598 8.105115 1.526839 6.386980 8.076459 9.074312 10.147966 6.341236 0.000000 8.679550 4.858426 5.597747 4.617370 6.441869 6.766527 3.840025 6.841347 7.347090 7.952618 2.429692 4.589773 4.303100 8.787693 6.884472 5.164032 1.398792 2.791261 5.563951 9.636937 0.000000 7.480771 4.251262 5.703160 4.413918 5.446615 6.091335 3.832313 6.856055 7.800525 8.583896 2.431530 4.429938 4.976837 9.706523 6.605539 4.517328 2.793311 1.396828 5.266279 10.650303 2.416094 0.000000 8.473227 5.074494 5.859857 4.899843 6.406513 6.752976 4.344134 6.990307 7.692128 8.491260 2.812334 5.010146 5.166636 9.441050 6.757614 5.307429 2.424861 2.423362 5.721972 10.413282 1.397095 1.398511 0.000000 1.721810 3.559844 3.590187 2.746278 1.355805 1.361748 4.884316 4.233424 5.611347 5.824992 5.296217 5.997668 5.301148 7.348934 4.732302 2.332053 6.288277 5.190021 2.324025 7.929050 7.054458 6.093982 6.972368 0.000000 4.600615 6.252828 2.135372 4.029794 4.888807 2.501321 6.985548 1.126704 2.197200 2.726469 6.948421 8.463539 6.827224 4.170509 2.179128 4.919852 7.261228 7.086716 2.669534 5.137510 7.679886 7.512114 7.801484 3.814220 0.000000 7.400150 7.230026 2.681671 4.863576 6.812541 4.861292 7.329958 2.193986 1.106830 2.179988 6.917445 8.862622 6.882660 2.767022 2.850840 6.194205 6.604088 7.316962 4.049358 4.190668 6.709475 7.409007 7.117910 6.168894 3.121126 0.000000 7.187584 8.150127 3.415335 5.754928 7.238226 4.953445 8.517511 2.165971 1.109066 2.173414 8.216859 10.057777 8.140422 2.763533 2.676518 6.944561 8.099228 8.474686 4.617466 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6.896943 2.794873 4.700301 6.214688 4.260720 7.241954 2.202472 2.831167 4.315911 6.542761 8.721666 7.405009 5.316461 1.106254 5.808300 6.532259 6.418246 3.778947 6.745828 6.409017 6.291010 6.290219 5.466489 3.097617 2.671048 3.021471 4.808596 4.595067 8.894303 9.363617 9.195366 6.504644 8.024229 8.084084 5.415226 5.232971 7.713420 2.945943 1.794582 0.000000 6.190634 7.729019 3.447984 5.512917 6.537913 4.246482 8.333302 2.191980 2.834809 4.223164 7.863615 9.815003 8.458019 5.261514 1.105384 6.473443 8.033128 7.713367 4.285148 6.637168 8.060944 7.739577 7.919428 5.492214 2.510166 3.257503 2.516058 4.335423 4.798883 9.976663 10.326042 10.416285 7.537103 9.202975 8.966978 5.103658 5.508882 8.434779 3.998319 1.788975 1.791441 0.000000 8.499014 4.103517 5.375993 4.098743 5.990741 6.514267 2.816241 6.764571 7.127537 7.259159 2.183279 3.666441 2.590595 7.998597 7.318666 4.599323 1.094487 3.433609 5.245281 8.526349 2.166327 3.912887 3.434926 6.703629 7.435410 6.609984 8.177058 7.999022 6.354289 4.330142 4.460333 3.335492 2.593912 2.167492 3.661631 8.935853 7.498137 4.958667 4.616598 7.334112 6.926302 8.392709 0.000000 6.021110 2.589388 5.480944 3.605347 3.761868 5.117963 2.750199 6.731929 7.898175 8.413906 2.177566 3.209736 4.227537 9.704393 6.790731 3.079449 3.428976 1.096506 4.586300 10.455988 3.910234 2.172206 3.439113 4.675676 7.051893 7.792385 8.781126 8.760317 7.709878 2.689046 4.054293 3.847866 4.490324 4.799339 4.851161 10.443685 9.579462 2.865307 5.407855 6.154135 6.729534 7.832968 4.344101 0.000000 8.760381 8.218941 5.321958 6.463793 8.039702 6.694971 8.261358 5.327206 4.282795 2.840815 8.605215 9.603118 7.132630 2.198360 6.742307 7.453813 8.362477 9.556734 6.054330 1.106410 9.100856 10.208393 10.003799 7.606855 5.435198 4.484822 4.822294 3.159036 2.618482 10.440830 9.642169 9.899936 6.157903 7.494215 7.160264 3.108217 2.548552 8.992649 5.180688 7.512403 6.965586 7.055336 7.797968 9.938168 0.000000 8.604387 9.075135 5.745244 7.189781 8.442703 6.794909 9.365488 5.332954 4.275172 2.840443 9.721934 10.749198 8.388868 2.197626 6.683762 8.121918 9.630729 10.516832 6.479043 1.106250 10.332842 11.161857 11.081812 7.762286 5.178791 4.806131 4.463070 2.612243 3.167066 11.502024 10.757380 11.176101 7.401697 8.901478 8.357126 2.547389 3.107976 9.779034 5.880320 7.469666 7.103292 6.740758 9.196075 10.777815 1.785175 0.000000 10.024669 9.857310 6.444784 7.942167 9.555301 7.941335 9.897622 6.106082 4.774525 3.537863 10.101076 11.281543 8.812134 2.203884 7.339946 9.014651 9.757707 10.986361 7.370820 1.105478 10.335302 11.501895 11.201052 8.980017 6.245348 4.924677 4.950152 3.816542 3.820399 12.094822 11.376069 11.550589 7.802747 9.130597 8.907970 2.528676 2.529198 10.657871 6.312046 8.252136 7.509526 7.423446 9.215521 11.409421 1.787230 1.787086 0.000000 9.748115 5.861212 6.193966 5.495640 7.462843 7.620155 4.769421 7.343737 7.666592 8.208369 3.449202 5.495904 4.987825 8.847368 7.434518 6.161738 2.175975 3.910070 6.356392 9.681296 1.096241 3.434853 2.178118 7.993143 8.226554 6.910857 8.556993 9.080942 7.537893 5.777451 6.490323 5.093225 4.842581 4.636491 6.085024 9.610426 8.169630 6.700530 5.347688 7.470115 6.730834 8.448633 2.485055 5.006438 9.146713 10.460308 10.273986 0.000000 7.690112 4.929916 6.288348 5.144130 5.834686 6.472081 4.738795 7.315633 8.389490 9.248425 3.451811 5.210885 6.010885 10.417749 6.915348 5.135484 3.914567 2.174132 5.829195 11.421147 3.434711 1.095980 2.180470 6.394741 7.884475 8.049980 9.136918 9.761865 8.715133 4.683902 6.227336 5.450215 6.080109 6.318332 6.875227 11.028432 10.115770 5.349335 6.046603 6.315626 6.526778 7.892358 5.008831 2.495815 11.032608 11.879047 12.283651 4.344781 0.000000 9.422936 6.191417 6.620063 5.935055 7.419383 7.616624 5.497497 7.611320 8.287056 9.163523 3.949836 6.107406 6.310739 10.035404 7.242940 6.388560 3.446821 3.443478 6.619773 11.082565 2.182110 2.183795 1.095792 7.882343 8.443125 7.640551 9.034386 9.916432 8.648876 5.932864 7.201803 5.953675 6.227925 6.271149 7.365767 10.648229 9.482111 6.869813 6.027726 6.994435 6.528834 8.206934 4.338603 4.345043 10.694048 11.745518 11.779077 2.514528 2.517269 0.000000 0.2183715 0.1293584 0.1046889 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 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= 16889 LenP2D= 50994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.01D-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= 285 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1433.41470772923 -1433.52612440979 -0.111416680561 -1433.90700978681 -0.380885377025 -1433.92427678016 -0.017266993344 -1433.95299604515 -0.028719264997 -1433.95680432067 -0.003808275521 -1433.95697840158 -0.000174080910 -1433.95699652458 -0.000018122998 -1433.95700194007 -0.000005415491 -1433.95702750142 -0.000025561348 -1433.95703364250 -0.000006141079 -1433.95703169799 0.000001944507 -1433.95703393780 -0.000002239804 -1433.95703400496 -0.000000067163 -1433.95703400581 -0.000000000851 -1433.95703400586 -0.000000000047 -1433.95703400583 0.000000000031 -1433.95703401 17 1.428161421582e+03 -7.724766619882e+03 2.678977529570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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. -1.21589267e-01 1.80873962e+00 -7.59259919e-02 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 7 7 7 7 7 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 0.007094761 -0.038609491 0.002939699 0.002535986 0.007647071 0.002419197 0.006657279 -0.018179019 0.001919737 -0.002935792 -0.006538988 -0.000743152 -0.000192907 0.004242082 0.000036906 0.000857481 0.009295642 0.000601202 0.003646164 -0.012381431 -0.001431363 -0.001513583 0.000007397 -0.001709865 0.001963035 -0.006862406 -0.000834777 0.000785823 0.002960354 0.000618800 0.003223285 -0.004018732 -0.007553119 -0.005110525 0.001916263 -0.001962329 0.009872491 0.005512521 -0.001617275 0.000473407 0.000031730 -0.000498384 -0.004054627 -0.009799561 0.004794498 0.013222440 -0.009176297 0.006140966 0.001387405 0.004747774 -0.004527917 -0.002932249 -0.005350457 0.000063079 -0.014666536 -0.005423444 -0.008960855 0.004225291 0.003329697 -0.003082352 0.001940936 0.008934169 -0.000062832 -0.003242686 -0.005443949 0.006757679 -0.000536284 0.005033011 0.009274293 -0.011292924 0.053612819 -0.004646907 -0.006542666 0.012090507 0.003266454 -0.003087738 0.001918522 0.000338206 -0.000540916 -0.001462880 -0.000782796 0.001337761 -0.000592372 0.001092400 -0.000637670 0.001145876 0.000137766 -0.001692918 -0.003397737 0.005030788 0.002298353 -0.003913467 -0.006390274 0.000394367 0.003852907 0.000299603 -0.000548896 -0.001008785 0.002125268 -0.004150208 0.005586666 -0.002017422 -0.003176586 -0.004724148 -0.003523053 0.000363119 -0.001063742 0.000890804 -0.001410639 0.000752535 0.000413455 0.004551755 -0.001255383 0.001808235 -0.003633902 -0.000021033 -0.001842005 -0.002347148 -0.002056719 -0.000491427 -0.001560716 0.007841476 0.000671715 0.006594134 -0.001265106 0.001930816 0.001591375 0.001407526 -0.002834858 0.000145639 -0.004391093 -0.001462652 -0.005724041 0.001234578 -0.003222032 0.002172707 -0.006088488 -0.000748883 0.004834525 0.004514760 -0.002089064 0.001187147 0.005222923 0.000505436 -0.001528827 -0.002469352 0.004021638 -0.000295678 0.002655274 0.004936953 0.053612819 0.007158585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1433.96786236918 -1433.96787286660 -0.000010497422 -1433.96787280445 0.000000062154 -1433.96787293177 -0.000000127317 -1433.96787294816 -0.000000016389 -1433.96787294965 -0.000000001490 -1433.96787294991 -0.000000000260 -1433.96787294990 0.000000000005 -1433.96787295 8 1.427770366745e+03 -7.705448958689e+03 2.669442724100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.690330 -14.030504 -14.029306 -14.003024 -14.001974 -13.999100 -10.015706 -10.013888 -10.013802 -9.968877 -9.941795 -9.917163 -9.907481 -9.906683 -9.906179 -9.905086 -9.903452 -9.902004 -9.900594 -9.892845 -9.891385 -9.888304 -9.885395 -9.881873 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1S|2S|50 H 1S|2S 0.74385 1.22399 0.97497 1.00965 1.09560 0.90635 1.80285 1.78254 1.80187 0.22727 0.22889 0.22776 0.92503 0.66489 0.90784 0.95397 0.58536 0.96627 1.15913 0.83110 0.81817 0.75360 0.99976 0.97020 1.14750 0.18064 0.12340 0.41083 1.15913 0.83113 0.82345 0.72326 1.00398 0.97929 1.13564 0.15635 0.14836 0.39413 1.15963 0.83040 0.87495 0.73264 0.91319 1.11554 0.93873 -0.01892 0.30937 0.25901 1.15970 0.83037 0.88167 0.73042 1.02021 0.97602 0.95097 0.12862 0.06353 0.27781 1.15968 0.83039 0.88188 0.71880 1.07375 0.91401 0.96708 0.24004 -0.07257 0.29917 1.17444 0.81389 0.73372 0.53148 0.87702 0.76471 0.89114 -0.00291 0.01987 0.03496 1.17437 0.81412 0.73279 0.56072 0.77371 0.94051 0.86982 0.03030 0.10644 0.01622 1.17430 0.81416 0.72253 0.64266 0.89116 0.88403 0.88173 0.16722 0.14714 0.10408 1.17430 0.81424 0.72457 0.60910 0.89664 0.89463 0.86384 0.13159 0.14531 0.08437 1.17443 0.81390 0.75664 0.41045 0.77916 0.90718 0.88580 0.14758 -0.22438 -0.16034 1.17425 0.81420 0.72427 0.71779 0.86025 0.93191 0.91602 0.13933 0.26644 0.20382 1.17423 0.81426 0.72330 0.71803 0.91791 0.90779 0.88988 0.20162 0.19064 0.20476 1.17431 0.81428 0.72419 0.60899 0.89099 0.88957 0.86904 0.14734 0.15612 0.07532 1.17425 0.81427 0.72583 0.69481 0.92703 0.92433 0.85590 0.23461 0.22215 0.12915 1.17441 0.81424 0.78508 0.23104 0.86583 0.87506 0.80024 0.07592 0.14376 0.15687 1.17437 0.81403 0.74996 0.56458 0.78425 0.91166 0.92331 0.24386 0.10848 0.13423 1.17437 0.81402 0.75038 0.55239 0.77717 0.93321 0.90748 0.23264 0.21445 0.03225 1.17441 0.81427 0.78666 0.21590 0.86372 0.87567 0.80196 0.07037 0.12113 0.16242 1.17426 0.81436 0.72471 0.68605 0.91457 0.91785 0.86755 0.22471 0.23094 0.14039 1.17441 0.81412 0.75365 0.53425 0.77273 0.92771 0.90419 0.22425 0.15286 -0.01327 1.17441 0.81412 0.75445 0.53273 0.77191 0.91094 0.92175 0.23459 0.00998 0.12011 1.17442 0.81416 0.75456 0.53854 0.77383 0.90794 0.92191 0.21888 0.02220 0.12032 1.17442 0.81424 0.77001 0.51415 0.88272 0.82526 0.81451 0.26578 0.00674 0.23148 0.51162 0.24060 0.51251 0.30087 0.51246 0.28300 0.51275 0.29106 0.51292 0.28569 0.51021 0.25460 0.50994 0.27168 0.50965 0.24918 0.50696 0.22546 0.51218 0.28244 0.51025 0.26694 0.51399 0.29146 0.51413 0.29360 0.48985 0.17857 0.49038 0.19328 0.50889 0.24506 0.50986 0.28831 0.50992 0.27562 0.51830 0.24830 0.51558 0.23764 0.51078 0.27885 0.51068 0.27648 0.51131 0.27263 0.51655 0.26122 0.51631 0.25747 0.51600 0.25600 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 N N N N N 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 -0.028949 -0.394329 -0.354706 -0.114539 -0.019333 -0.012218 0.161702 -0.019011 -0.429016 -0.338596 0.509581 -0.748284 -0.742421 -0.350162 -0.702345 0.077544 -0.408715 -0.388335 0.113489 -0.695398 -0.244897 -0.244981 -0.246763 -0.299312 0.247777 0.186618 0.204541 0.196188 0.201387 0.235183 0.218380 0.241166 0.267577 0.205377 0.222806 0.194550 0.192266 0.331585 0.316341 0.246058 0.201829 0.214456 0.233401 0.246779 0.210372 0.212844 0.216064 0.222236 0.226221 0.227994 0.00000 -1.29145786e-01 2.02194637e+00 -9.01509486e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3283 5.1393 -0.2291 5.1548 -137.3047 -165.9521 -144.1187 5.1540 5.9995 0.0338 11.8205 -16.8269 5.0064 5.1540 5.9995 0.0338 -33.1256 165.5552 38.9569 -30.4523 4.8918 7.0890 -47.4944 27.3683 17.9196 -0.2220 -8875.0330 -4420.8851 -2111.8068 352.1809 182.3281 208.2988 -41.7420 54.1385 -13.9131 -2239.1675 -1762.4229 -1038.1841 -15.2172 1.5782 45.7212 0 -1433.9678729 7.309E-9 2.03E-5 8.7882266,-12.5103923,3.7221657,3.8318848,4.460449,0.0251392 C01 [X(C18H26Cl1N5)] -0.1291458 2.0219464 -0.0901509 @ -0.000011071 -0.000010147 0.000024057 0.000014639 0.000062331 0.000020186 0.000034689 -0.000016139 0.000035732 -0.000008426 0.000006746 0.000020935 -0.000020885 0.000040523 0.000025716 -0.000045821 0.000034243 0.000057444 -0.000011936 -0.000035710 0.000005122 -0.000010235 0.000037331 0.000005089 0.000010867 -0.000005638 -0.000003115 -0.000001934 0.000000010 -0.000011829 -0.000028574 -0.000017018 -0.000009891 -0.000044304 0.000019376 -0.000007601 0.000050260 0.000022197 0.000014852 0.000000191 0.000000480 0.000013626 -0.000004935 -0.000021128 0.000008636 0.000006352 -0.000040995 0.000026685 0.000013266 0.000003811 0.000003859 0.000010497 0.000009068 0.000003320 0.000026932 -0.000017881 -0.000111432 0.000007810 0.000002726 -0.000008290 -0.000000172 -0.000001048 -0.000007699 0.000004604 -0.000000905 -0.000011046 -0.000005357 -0.000003069 -0.000002755 0.000049294 -0.000044892 -0.000096408 -0.000003138 -0.000019941 -0.000005009 -0.000005948 0.000002111 0.000003432 -0.000004196 -0.000002069 0.000003103 0.000001022 0.000000532 0.000004906 0.000002104 0.000000975 0.000006796 0.000004966 -0.000000713 -0.000002317 0.000005671 -0.000002082 -0.000004667 -0.000002503 -0.000008337 -0.000003868 0.000001005 -0.000005762 -0.000011991 -0.000008347 -0.000001354 0.000000344 -0.000006346 -0.000002362 0.000001138 -0.000000026 -0.000000458 0.000001247 0.000000033 0.000000640 0.000001741 -0.000010152 -0.000006527 -0.000005594 -0.000020185 0.000016530 0.000011453 0.000000587 0.000007111 -0.000003536 0.000001592 0.000004225 0.000005607 0.000001255 0.000009951 0.000004643 0.000006110 -0.000001727 -0.000003208 0.000007384 -0.000007276 -0.000002595 -0.000000609 -0.000001253 0.000003415 -0.000001034 -0.000000564 0.000002711 0.000000093 0.000000720 0.000007031 -0.000001523 -0.000002156 -0.000002479 -0.000003233 -0.000001575 -0.000005361 -0.000000333 -0.000002909 -0.000002133 321.6790999999998 AuxInfo=1/0/N:20,15,12,13,14,10,23,21,22,9,17,18,8,11,24,19,16,7,1,3,6,5,4,2/E:(3,4)(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:50ClNNN2N2N2CCCCC3CCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s8;s9;s7;s7;s7;s10;s8;s2s4s5;s11;s11;s3s4s6;s14;s17;s18;s21s22;s1s5s6;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s2;s3;s15;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000189364 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H26ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.6790999999998 0 1 AuxInfo=1/0/N:20,15,12,13,14,10,23,21,22,9,17,18,8,11,24,19,16,7,1,3,6,5,4,2/E:(3,4)(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:50ClNNN2N2N2CCCCC3CCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s8;s9;s7;s7;s7;s10;s8;s2s4s5;s11;s11;s3s4s6;s14;s17;s18;s21s22;s1s5s6;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s2;s3;s15;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25002.inp" -scrdir="/scratch/" chk=000189364-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 000189364 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 14 14 14 14 14 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 14.0030740 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 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 2 2 2 2 2 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| 0.000258 0.000049 0.100027 0.024123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.056620e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2174.2680454971 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 0 321.6790999999998 AuxInfo=1/0/N:20,15,12,13,14,10,23,21,22,9,17,18,8,11,24,19,16,7,1,3,6,5,4,2/E:(3,4)(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:50ClNNN2N2N2CCCCC3CCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s8;s9;s7;s7;s7;s10;s8;s2s4s5;s11;s11;s3s4s6;s14;s17;s18;s21s22;s1s5s6;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s2;s3;s15;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.018360 0.000000 5.052656 4.704157 0.000000 4.529554 2.371578 2.335350 0.000000 2.692337 2.327896 4.108208 2.445254 0.000000 2.692557 4.113639 2.360691 2.448760 2.424471 0.000000 6.450139 1.490800 5.154170 2.955780 3.763055 5.186056 0.000000 5.338048 6.075490 1.481321 3.740921 5.104763 2.867880 6.620764 0.000000 6.699380 7.098333 2.471665 4.741482 6.379807 4.246006 7.435491 1.547492 0.000000 6.882694 7.152448 3.070647 4.945067 6.503128 4.582456 7.470642 2.594780 1.544665 0.000000 6.957227 2.497440 4.968295 3.121700 4.399696 5.388774 1.549698 6.394731 7.210255 7.525348 0.000000 7.351092 2.429592 6.691002 4.439699 4.698529 6.504079 1.556097 8.147731 8.988243 8.982840 2.516499 0.000000 6.974196 2.484249 5.059782 3.170124 4.408011 5.452358 1.550566 6.515491 7.048717 6.812222 2.590184 2.533531 0.000000 8.402616 8.434540 4.463858 6.283571 7.974845 6.124160 8.583008 3.970977 2.576826 1.545696 8.603438 10.072684 7.752020 0.000000 5.720852 6.703720 2.491579 4.483781 5.683047 3.509791 7.254812 1.547004 2.570835 3.959410 6.759365 8.737707 7.413000 5.144148 0.000000 3.972632 1.367343 3.551601 1.361977 1.398448 2.748217 2.556548 4.832832 5.953368 6.074589 3.142623 3.766123 3.158723 7.453767 5.488697 0.000000 8.062655 3.753488 5.196906 3.822609 5.578018 6.166691 2.595534 6.578298 7.137098 7.463417 1.416174 3.467064 2.963672 8.341664 6.939457 4.236201 0.000000 6.705439 2.911661 5.264315 3.542467 4.361682 5.386723 2.565467 6.565015 7.583056 8.120698 1.418893 3.210698 3.886367 9.306405 6.635605 3.388288 2.434049 0.000000 3.962530 3.585715 1.363405 1.376416 2.744811 1.386842 4.328058 2.522553 3.720679 4.073830 4.381352 5.790313 4.454680 5.539481 3.332663 2.311412 4.965533 4.593549 0.000000 8.924159 8.867503 5.467683 6.938462 8.475062 6.861368 8.997850 5.168861 3.955542 2.574160 9.243615 10.399999 7.974587 1.543846 6.490788 7.981150 9.008954 10.090428 6.331259 0.000000 8.828520 4.903955 5.685906 4.712040 6.508789 6.846436 3.894059 6.916960 7.441791 7.997299 2.461213 4.644766 4.370799 8.809252 7.003695 5.243247 1.414108 2.813857 5.651792 9.643970 0.000000 7.603625 4.290944 5.745245 4.484946 5.497446 6.148903 3.873252 6.901773 7.868867 8.612341 2.463550 4.456268 5.042187 9.726832 6.700098 4.581753 2.818630 1.410751 5.324617 10.660309 2.438851 0.000000 8.629521 5.128616 5.949983 5.003654 6.482547 6.845395 4.401871 7.077882 7.806455 8.560450 2.854045 5.057343 5.245289 9.497581 6.890059 5.395188 2.452521 2.449022 5.820122 10.457221 1.412454 1.414527 0.000000 1.825743 3.514878 3.536896 2.703904 1.340127 1.346161 4.838310 4.210140 5.563654 5.768644 5.276418 5.936918 5.308225 7.295797 4.761829 2.286397 6.302077 5.184786 2.281249 7.883848 7.103960 6.129572 7.035582 0.000000 4.615317 6.171136 2.079512 3.972139 4.839779 2.458140 6.920273 1.104991 2.183152 2.776366 6.895351 8.399856 6.825218 4.241400 2.166915 4.847665 7.251523 7.040096 2.628344 5.245150 7.717205 7.515626 7.848064 3.763403 0.000000 7.437836 7.191539 2.699484 4.857791 6.796494 4.846219 7.319873 2.183766 1.112170 2.188298 6.920369 8.871137 6.912794 2.794670 2.857501 6.169076 6.646980 7.333619 4.056740 4.244386 6.811971 7.482709 7.236232 6.133859 3.096101 0.000000 7.177784 8.088454 3.412332 5.727482 7.193731 4.913877 8.486747 2.161562 1.107843 2.180305 8.218047 10.038316 8.146347 2.826669 2.705821 6.892553 8.147650 8.497167 4.604480 4.255470 8.360319 8.699509 8.637757 6.251128 2.567501 1.772769 0.000000 6.404006 7.357132 3.474959 5.234363 6.402561 4.414534 7.863705 2.837020 2.177379 1.109500 8.060467 9.341285 7.251430 2.180616 4.213554 6.202151 8.163293 8.597045 4.234251 2.799086 8.777931 9.180430 9.272331 5.538911 2.568283 3.099831 2.515405 0.000000 6.612236 6.280579 2.720064 4.189751 5.866629 4.259769 6.521383 2.819830 2.184161 1.108966 6.680638 8.007938 5.766733 2.180712 4.297249 5.305317 6.629501 7.398267 3.554329 2.804354 7.295063 7.998705 7.957722 5.321538 3.045850 2.568290 3.097221 1.772846 0.000000 7.283119 2.681846 7.065504 4.802479 4.731931 6.673854 2.209324 8.479735 9.454925 9.586307 2.756684 1.105076 3.507255 10.757315 8.907284 3.986142 3.875325 2.932720 6.088453 11.180912 4.833969 4.116052 4.940400 5.998114 8.713677 9.355656 10.463338 9.913408 8.670135 0.000000 7.330577 2.694276 7.123612 4.839308 4.769283 6.735312 2.205924 8.558712 9.380719 9.218557 3.493396 1.106563 2.751960 10.303899 9.277280 4.018181 4.423762 4.207201 6.143745 10.485431 5.677656 5.509626 6.142460 6.048558 8.695023 9.357984 10.436533 9.483883 8.210195 1.801951 0.000000 8.390397 3.399233 7.263360 5.135758 5.714530 7.358743 2.189799 8.739950 9.461078 9.448437 2.749491 1.102347 2.795625 10.425179 9.321904 4.669438 3.282431 3.587733 6.510166 10.736879 4.384381 4.618525 4.957438 6.906326 9.092388 9.229618 10.529831 9.904426 8.450773 1.782977 1.790200 0.000000 6.664028 2.793319 4.112942 2.548242 4.268049 4.816093 2.193595 5.543477 5.982520 5.738871 2.829390 3.500376 1.101640 6.669064 6.514203 2.973470 3.002604 4.075785 3.692476 6.955543 4.301200 5.108273 5.208238 4.921851 5.903752 5.838500 7.085357 6.229435 4.699306 4.365883 3.781607 3.792979 0.000000 8.071461 3.447503 5.832705 4.118141 5.487917 6.471353 2.203527 7.279720 7.672149 7.420648 2.893540 2.758952 1.104103 8.204706 8.149743 4.211689 2.835975 4.286381 5.387346 8.386706 4.193747 5.284964 5.254856 6.388905 7.687560 7.406090 8.777207 7.961396 6.364411 3.795730 3.045588 2.567041 1.800126 0.000000 6.847003 2.670268 5.546460 3.628567 4.383234 5.628459 2.180383 6.946831 7.480709 7.063874 3.531095 2.777553 1.104201 8.008638 7.964891 3.363571 4.051843 4.709464 4.818961 8.052467 5.462783 5.966120 6.287827 5.329793 7.100724 7.476473 8.567494 7.368569 5.992614 3.779450 2.537286 3.178423 1.793349 1.783932 0.000000 8.822847 9.296548 5.052415 7.067852 8.663225 6.628542 9.514036 4.256992 2.798593 2.179940 9.464126 11.026749 8.764890 1.109394 5.218203 8.239389 9.213104 10.067800 6.182434 2.181426 9.585002 10.408139 10.182341 7.859319 4.472282 3.093694 2.593641 2.538545 3.094995 11.662074 11.283707 11.406278 7.675055 9.244062 9.039627 0.000000 8.973735 8.467550 4.567404 6.331905 8.272916 6.526037 8.435801 4.248713 2.808728 2.179474 8.319499 9.919439 7.578655 1.109614 5.291283 7.585220 7.885788 9.065793 5.737822 2.181777 8.249722 9.383895 9.003726 7.706266 4.764295 2.567913 3.167636 3.094868 2.533896 10.622970 10.232436 10.166573 6.491276 7.906481 7.953048 1.774677 0.000000 4.936425 1.022468 5.546157 3.253763 2.395577 4.594869 2.176880 6.849126 7.940836 7.960952 3.260838 2.482068 3.199525 9.277057 7.446323 2.016392 4.587998 3.456512 4.327701 9.648630 5.710465 4.844943 5.824309 3.723644 6.829755 8.107586 8.899807 8.067607 7.103600 2.499097 2.474573 3.572540 3.677289 4.100999 3.123325 10.126942 9.374116 0.000000 5.940004 4.738626 1.022966 2.447101 4.638976 3.263173 4.884026 2.173795 2.669593 3.231230 4.544063 6.437898 4.672640 4.399053 3.013800 3.797788 4.520904 4.993754 2.026088 5.417426 4.951884 5.385782 5.372969 4.306502 2.984424 2.483253 3.694746 3.902567 2.741470 6.885350 6.952010 6.870541 3.674433 5.296250 5.301147 5.083621 4.259265 5.678441 0.000000 4.998383 6.253917 2.728570 4.237393 5.070761 3.052018 6.944197 2.189751 3.524755 4.772398 6.452764 8.351911 7.313821 6.080275 1.103476 5.035492 6.824257 6.139949 3.121665 7.342705 6.902991 6.223935 6.617402 4.143451 2.500203 3.848167 3.735393 4.908906 4.966380 8.401416 8.896822 9.010863 6.525210 8.117995 7.846819 6.215650 6.265500 6.904745 3.374816 0.000000 6.594229 6.896941 2.794873 4.700301 6.214688 4.260719 7.241953 2.202471 2.831166 4.315912 6.542761 8.721666 7.405009 5.316461 1.106254 5.808300 6.532259 6.418246 3.778947 6.745828 6.409017 6.291010 6.290218 5.466488 3.097617 2.671048 3.021471 4.808596 4.595067 8.894303 9.363617 9.195365 6.504644 8.024228 8.084084 5.415225 5.232971 7.713419 2.945943 1.794582 0.000000 6.190633 7.729018 3.447984 5.512917 6.537913 4.246482 8.333302 2.191980 2.834810 4.223164 7.863615 9.815003 8.458019 5.261514 1.105384 6.473444 8.033128 7.713368 4.285148 6.637168 8.060944 7.739577 7.919428 5.492214 2.510166 3.257503 2.516059 4.335423 4.798883 9.976664 10.326042 10.416285 7.537103 9.202974 8.966978 5.103658 5.508882 8.434780 3.998319 1.788975 1.791441 0.000000 8.499014 4.103518 5.375993 4.098743 5.990741 6.514267 2.816241 6.764571 7.127537 7.259159 2.183280 3.666441 2.590596 7.998597 7.318667 4.599323 1.094487 3.433609 5.245281 8.526349 2.166326 3.912887 3.434925 6.703629 7.435410 6.609983 8.177058 7.999022 6.354289 4.330142 4.460334 3.335492 2.593913 2.167492 3.661632 8.935852 7.498137 4.958667 4.616598 7.334112 6.926302 8.392709 0.000000 6.021110 2.589387 5.480944 3.605346 3.761868 5.117963 2.750199 6.731929 7.898175 8.413906 2.177566 3.209736 4.227537 9.704392 6.790731 3.079449 3.428976 1.096506 4.586300 10.455988 3.910233 2.172206 3.439113 4.675675 7.051893 7.792384 8.781126 8.760317 7.709878 2.689046 4.054293 3.847866 4.490324 4.799339 4.851161 10.443684 9.579462 2.865307 5.407855 6.154134 6.729533 7.832968 4.344101 0.000000 8.760380 8.218940 5.321957 6.463792 8.039701 6.694970 8.261358 5.327206 4.282795 2.840814 8.605215 9.603118 7.132630 2.198359 6.742306 7.453813 8.362476 9.556734 6.054330 1.106411 9.100855 10.208392 10.003798 7.606855 5.435197 4.484822 4.822293 3.159035 2.618481 10.440830 9.642168 9.899936 6.157902 7.494214 7.160264 3.108216 2.548552 8.992649 5.180688 7.512402 6.965585 7.055336 7.797967 9.938167 0.000000 8.604386 9.075135 5.745244 7.189781 8.442703 6.794909 9.365488 5.332954 4.275172 2.840443 9.721934 10.749198 8.388868 2.197627 6.683762 8.121918 9.630729 10.516832 6.479043 1.106250 10.332842 11.161857 11.081811 7.762286 5.178791 4.806132 4.463070 2.612243 3.167066 11.502024 10.757379 11.176100 7.401697 8.901477 8.357126 2.547389 3.107976 9.779034 5.880320 7.469666 7.103292 6.740758 9.196075 10.777815 1.785174 0.000000 10.024669 9.857310 6.444784 7.942167 9.555301 7.941335 9.897623 6.106083 4.774526 3.537863 10.101077 11.281544 8.812134 2.203884 7.339946 9.014651 9.757708 10.986362 7.370821 1.105478 10.335303 11.501895 11.201052 8.980017 6.245348 4.924678 4.950152 3.816543 3.820399 12.094822 11.376069 11.550589 7.802747 9.130597 8.907971 2.528677 2.529199 10.657872 6.312046 8.252137 7.509526 7.423447 9.215521 11.409421 1.787231 1.787087 0.000000 9.748115 5.861212 6.193966 5.495639 7.462843 7.620154 4.769421 7.343737 7.666591 8.208369 3.449202 5.495904 4.987825 8.847367 7.434518 6.161738 2.175975 3.910070 6.356392 9.681296 1.096240 3.434853 2.178118 7.993143 8.226554 6.910856 8.556992 9.080942 7.537893 5.777451 6.490323 5.093224 4.842581 4.636491 6.085024 9.610425 8.169629 6.700529 5.347688 7.470115 6.730833 8.448633 2.485054 5.006438 9.146712 10.460308 10.273986 0.000000 7.690112 4.929915 6.288348 5.144129 5.834686 6.472081 4.738795 7.315632 8.389490 9.248425 3.451810 5.210885 6.010885 10.417748 6.915348 5.135484 3.914567 2.174132 5.829194 11.421147 3.434712 1.095980 2.180470 6.394740 7.884475 8.049979 9.136918 9.761865 8.715133 4.683902 6.227336 5.450215 6.080109 6.318331 6.875227 11.028431 10.115769 5.349334 6.046603 6.315625 6.526777 7.892358 5.008831 2.495815 11.032607 11.879046 12.283651 4.344781 0.000000 9.422936 6.191416 6.620063 5.935054 7.419383 7.616623 5.497496 7.611320 8.287056 9.163522 3.949836 6.107406 6.310739 10.035403 7.242940 6.388560 3.446820 3.443478 6.619773 11.082565 2.182110 2.183795 1.095792 7.882342 8.443125 7.640550 9.034386 9.916432 8.648876 5.932863 7.201802 5.953674 6.227925 6.271149 7.365767 10.648228 9.482110 6.869812 6.027725 6.994434 6.528833 8.206934 4.338602 4.345042 10.694047 11.745518 11.779077 2.514527 2.517270 0.000000 C18H26ClN5 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 0 321.6790999999998 AuxInfo=1/0/N:20,15,12,13,14,10,23,21,22,9,17,18,8,11,24,19,16,7,1,3,6,5,4,2/E:(3,4)(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:50ClNNN2N2N2CCCCC3CCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s8;s9;s7;s7;s7;s10;s8;s2s4s5;s11;s11;s3s4s6;s14;s17;s18;s21s22;s1s5s6;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s2;s3;s15;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2183715 0.1293584 0.1046889 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= 16889 LenP2D= 50994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.01D-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= 286 286 286 286 286 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1433.45058732561 -1433.54219388398 -0.091606558376 -1433.91401855817 -0.371824674188 -1433.93692401320 -0.022905455030 -1433.96334545109 -0.026421437887 -1433.96742370375 -0.004078252660 -1433.96764038621 -0.000216682466 -1433.96767777314 -0.000037386924 -1433.96768940725 -0.000011634110 -1433.96784144860 -0.000152041349 -1433.96784721303 -0.000005764435 -1433.96784626527 0.000000947759 -1433.96784741505 -0.000001149774 -1433.96784744981 -0.000000034760 -1433.96784745104 -0.000000001230 -1433.96784745131 -0.000000000269 -1433.96784745136 -0.000000000050 -1433.96784745 17 1.427770248786e+03 -7.705448501724e+03 2.669442359990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 939524096 MDV= 939338287 LenX= 939338287 LenY= 939247846 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= 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= 720000000 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= 4.31D+02 8.93D+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= 1.47D+02 3.10D+00. 150 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 6.13D-01 1.84D-01. 150 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 7.39D-04 4.49D-03. 82 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.14D-07 2.71D-05. 9 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 9.77D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 2.55D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 694 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.543 0.336 264.507 -14.940 -6.220 217.862 389.812 16.661 498.626 -45.006 -15.273 374.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7638.900S 2017-10-17T17:43:10.000+02:00 -100.69033 -14.03052 -14.02932 -14.00303 -14.00199 -13.99912 -10.01571 -10.01390 -10.01382 -9.96888 -9.94180 -9.91715 -9.90748 -9.90668 -9.90617 -9.90508 -9.90345 -9.90201 -9.90059 -9.89285 -9.89139 -9.88831 -9.88539 -9.88187 -9.16942 -6.99523 -6.98200 -6.98055 -0.95694 -0.89302 -0.87018 -0.82160 -0.80781 -0.77638 -0.74965 -0.73002 -0.72639 -0.69636 -0.67513 -0.66730 -0.64369 -0.63361 -0.60776 -0.60027 -0.57558 -0.56813 -0.54816 -0.54272 -0.52510 -0.51853 -0.51322 -0.48884 -0.46871 -0.45597 -0.43473 -0.42647 -0.42242 -0.41235 -0.40742 -0.39965 -0.39613 -0.39243 -0.38561 -0.38082 -0.37453 -0.36507 -0.36365 -0.35856 -0.35566 -0.34852 -0.33754 -0.33393 -0.33219 -0.32675 -0.32444 -0.31975 -0.31562 -0.30884 -0.30854 -0.29817 -0.29649 -0.29460 -0.28818 -0.28000 -0.27781 -0.25880 -0.24885 -0.22691 -0.22604 -0.21808 -0.21400 -0.21005 -0.20604 -0.05665 -0.04363 -0.03867 -0.03731 -0.00379 0.05834 0.06488 0.07124 0.08225 0.08600 0.09114 0.09385 0.09679 0.10382 0.10864 0.10972 0.11721 0.12031 0.12321 0.12863 0.13217 0.13556 0.14064 0.14488 0.14801 0.15320 0.15886 0.15931 0.16143 0.16668 0.17189 0.17437 0.17614 0.18057 0.18206 0.18553 0.18609 0.19031 0.19288 0.19962 0.20676 0.21148 0.21557 0.21822 0.22447 0.23629 0.23917 0.24384 0.24768 0.25045 0.25454 0.25717 0.26062 0.26569 0.27039 0.27679 0.28323 0.28924 0.29049 0.30185 0.30650 0.31034 0.31212 0.31406 0.32397 0.33152 0.33328 0.34063 0.34340 0.34668 0.35257 0.35911 0.36445 0.36959 0.37141 0.37317 0.37625 0.37879 0.39189 0.39751 0.39804 0.40561 0.41170 0.41590 0.41986 0.42444 0.42837 0.43200 0.43596 0.44364 0.45463 0.46438 0.47486 0.47874 0.48575 0.49346 0.50095 0.50662 0.51178 0.52411 0.53703 0.55112 0.56099 0.56543 0.58043 0.58870 0.60209 0.61820 0.62016 0.63007 0.63657 0.65002 0.66363 0.66998 0.68498 0.69200 0.70870 0.71741 0.72677 0.74043 0.75033 0.75312 0.75922 0.76992 0.79663 0.80839 0.82083 0.83931 0.85133 0.86315 0.87232 0.89011 0.90360 0.91186 0.92559 0.94403 0.94618 0.95191 0.96354 0.98711 0.99817 1.00172 1.01255 1.02056 1.03928 1.04790 1.06003 1.06419 1.08055 1.08379 1.09148 1.09801 1.10344 1.10835 1.12259 1.12636 1.12793 1.14071 1.14910 1.16594 1.17757 1.19093 1.19602 1.20313 1.21444 1.23420 1.26425 1.28991 1.30292 1.31653 1.34617 1.36389 1.39283 1.40355 1.46836 1.48398 1.51145 1.54960 1.61129 5.88941 5.91143 5.92046 8.85507 22.32691 22.41339 22.44630 22.45986 22.48836 22.54227 22.55932 22.57294 22.59320 22.62121 22.63065 22.64353 22.65228 22.66294 22.67944 22.68681 22.69541 22.78232 31.48098 31.49859 31.52053 31.54897 31.59196 217.76080 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 N N N N N 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 -0.028915 -0.394347 -0.354796 -0.114523 -0.019286 -0.012204 0.161706 -0.018861 -0.429081 -0.338590 0.509910 -0.748337 -0.742477 -0.350162 -0.702286 0.077562 -0.408677 -0.388581 0.113410 -0.695377 -0.244901 -0.244917 -0.246859 -0.299419 0.247722 0.186640 0.204549 0.196183 0.201390 0.235177 0.218376 0.241181 0.267592 0.205369 0.222796 0.194547 0.192263 0.331600 0.316357 0.246052 0.201812 0.214441 0.233428 0.246809 0.210366 0.212841 0.216063 0.222234 0.226190 0.228030 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 N N N N N C C C C C C C C C C C C C C C C C C -0.028915 -0.062747 -0.038439 -0.114523 -0.019286 -0.012204 0.161706 0.228861 -0.037891 0.058982 0.509910 -0.053603 -0.046719 0.036648 -0.039981 0.077562 -0.175249 -0.141772 0.113410 -0.056107 -0.022666 -0.018727 -0.018829 -0.299419 0.00000 3.07816415e-01 -1.99791613e+00 -1.61173908e-01 2.46542510e+02 3.35579335e-01 2.64506729e+02 -1.49397990e+01 -6.21978872e+00 2.17862348e+02 -4.4244 -0.0023 -0.0016 -0.0012 3.2020 7.2231 11.2896 22.7225 24.9584 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2146 22.5052 24.9165 26.9730 34.2394 51.6986 76.8293 79.2926 108.9930 110.8287 131.2139 142.7564 155.6080 164.8413 185.6150 202.8062 212.1833 215.6863 228.4247 236.7385 252.8842 274.0865 280.9861 289.7080 309.8036 326.1888 348.0592 378.3873 395.4301 401.7994 413.0229 446.6805 476.8348 492.7210 523.9662 546.0300 558.6832 574.6543 589.4740 617.2315 622.7493 644.0857 698.1651 702.2100 705.9028 725.1499 727.8805 771.7707 780.7708 787.4501 850.3352 852.3358 857.5930 883.7663 894.1791 905.4104 912.3080 922.0990 928.2543 930.6557 973.5427 976.3850 990.3728 994.1870 1006.7927 1010.4690 1026.2774 1031.6597 1039.7032 1063.2429 1080.4378 1083.2491 1106.2061 1124.4213 1144.0555 1151.3496 1172.4838 1176.0731 1191.1111 1193.0919 1213.2324 1226.3805 1242.1687 1255.1377 1255.9643 1279.5341 1288.3266 1305.2388 1317.4253 1325.9350 1341.8182 1353.9569 1356.8754 1373.6304 1379.5038 1383.0696 1389.4956 1391.4099 1406.6635 1434.8716 1456.2808 1461.7211 1463.6161 1465.6131 1466.8117 1469.6987 1476.1225 1477.7686 1478.5620 1480.1840 1482.1038 1487.9987 1493.3161 1509.9602 1540.8883 1587.5204 1592.4780 1613.4152 2949.4050 2960.5669 2970.2843 2973.4684 2978.5367 2979.4084 2994.0191 2998.5006 3015.2211 3034.1314 3043.4408 3069.8535 3072.6332 3073.9980 3077.9820 3085.6338 3093.1845 3102.2327 3112.3805 3119.8198 3126.1939 3139.9340 3152.2501 3164.4116 3540.6274 3543.5236 4.1684 4.4563 3.7795 6.2768 4.5564 1.5406 3.3588 3.8057 4.6415 3.8216 4.1965 2.3125 6.3377 5.3033 4.7876 2.1604 1.6997 1.7182 1.5136 1.4572 1.8315 1.1800 2.3730 3.4905 2.8951 4.1741 3.8762 3.3546 5.2867 2.8121 4.6840 3.6111 3.1251 2.8896 3.6474 3.3079 1.2279 2.8908 1.2298 6.3931 5.6559 9.8802 4.2990 2.6323 3.8339 1.6526 1.9402 1.9257 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