Gaussian 09 GINC-KIMIK2020 CBGUSER 000076378 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.21209999999985 0 1 AuxInfo=1/0/N:10,11,22,5,6,21,12,13,17,18,8,9,19,20,14,15,7,16,3,4,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:45ONN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s7;s7;s5;s6;s8;s9;s3s12s13;s4;s1;s15;s15;s16s17;s16s18;s1;s21;s5;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24355.inp" -scrdir="/scratch/" chk=000076378.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000076378 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 16 21 5 6 7 4 14 15 10 23 24 11 25 26 8 9 12 27 13 28 29 30 31 32 33 34 14 35 14 36 17 18 19 20 19 37 20 38 39 40 22 41 42 43 44 45 1.3611 1.4268 1.4495 1.4492 1.4105 1.2534 1.3985 1.4054 1.5193 1.0957 1.0982 1.5193 1.096 1.0982 1.3949 1.395 1.3948 1.0842 1.3949 1.0842 1.0954 1.0935 1.0947 1.0955 1.0934 1.0947 1.3947 1.0871 1.395 1.087 1.3912 1.3915 1.395 1.3949 1.3949 1.0867 1.3949 1.0867 1.0859 1.0866 1.5138 1.0974 1.0956 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 6 4 3 2 2 2 10 10 23 2 2 2 11 11 25 2 2 8 7 7 12 7 7 13 5 5 5 29 29 30 6 6 6 32 32 33 8 8 14 9 9 14 3 3 12 4 4 17 1 1 19 15 15 19 15 15 20 16 16 17 16 16 18 1 1 1 22 22 41 21 21 21 43 43 44 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 22 22 22 21 6 7 7 14 15 10 23 24 23 24 24 11 25 26 25 26 26 8 9 9 12 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 14 36 36 12 13 13 17 18 18 19 20 20 19 37 37 20 38 38 17 39 39 18 40 40 22 41 42 41 42 42 43 44 45 44 45 45 117.0739 119.1608 120.4109 120.4253 110.0133 109.9911 111.1821 112.6759 109.4095 111.6598 107.6418 103.8818 111.1822 112.6154 109.4755 111.6358 107.631 103.9184 120.0112 119.9972 119.9916 120.0112 123.6723 116.3164 119.9971 123.6912 116.3117 110.7992 112.6358 110.0942 107.4533 107.863 107.818 110.7593 112.7111 110.0814 107.4302 107.8621 107.8174 119.9944 119.5091 120.4964 119.9963 119.5073 120.4964 120.0328 119.9578 120.0094 119.7731 119.723 120.5038 120.0059 119.9975 119.9966 119.7476 120.6952 119.556 119.7505 120.7288 119.5207 120.0053 122.331 117.6413 119.9961 120.3255 119.6784 109.0129 111.8424 109.1808 107.4227 109.7717 109.5803 110.9917 110.6085 110.6297 108.7903 108.8332 106.8706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 16 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 14 4 4 3 3 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 9 9 2 2 8 8 7 7 27 27 7 7 28 28 8 8 35 35 9 9 36 36 4 4 18 18 4 4 17 17 1 1 20 20 1 1 19 19 15 15 37 37 15 15 38 38 1 1 1 41 41 41 42 42 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 16 16 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 4 14 14 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 19 20 22 41 42 10 23 24 10 23 24 11 25 26 11 25 26 8 9 8 9 15 12 13 17 18 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 27 12 27 13 28 13 28 14 35 14 35 14 36 14 36 3 13 3 13 3 12 3 12 19 37 19 37 20 38 20 38 17 39 17 39 18 40 18 40 16 39 16 39 16 40 16 40 43 44 45 43 44 45 43 44 45 -30.0066 150.0097 -150.598 -31.9578 89.4887 97.9514 -135.8269 -20.809 -81.4189 44.8028 159.8207 99.2228 -134.635 -19.5662 -81.407 44.7352 159.804 179.3553 -0.6406 -0.0069 179.9971 179.9941 89.9942 -90.01 89.9967 -89.9089 -58.4235 61.9748 -177.656 174.7954 -64.8063 55.5629 61.393 -178.2087 -57.8395 -58.5727 61.8194 -177.7707 174.7452 -64.8627 55.5471 61.3178 -178.2901 -57.8803 -179.9878 -0.0828 0.0081 179.9131 179.9882 -0.0013 -0.0077 -179.9972 -0.005 179.931 -179.9168 0.0192 0.0042 -179.9518 179.9945 0.0384 179.9973 0.0015 0.062 -179.9339 -179.9969 -0.0011 -0.0413 179.9545 -179.8964 0.4885 0.0084 -179.6066 179.9056 -0.1123 0.0007 179.9827 -179.9776 -1.7405 0.0061 178.2432 179.9868 -0.0182 0.0031 179.9981 -0.0118 -178.3303 179.6077 1.2892 -0.0065 179.9985 -179.9887 0.0163 -179.3993 -58.5437 59.6767 59.2296 -179.9148 -61.6945 -59.8519 61.0037 179.2241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 11977 LenP2D= 37354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.55D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00473 0.00497 0.00512 0.00586 0.00862 0.01028 0.01077 0.01165 0.01466 0.01738 0.01871 0.01998 0.02090 0.02122 0.02133 0.02149 0.02155 0.02156 0.02157 0.02160 0.02165 0.02170 0.02179 0.02187 0.02190 0.02193 0.02288 0.02373 0.02507 0.04178 0.04223 0.05502 0.05521 0.05601 0.05628 0.05639 0.05679 0.05686 0.05732 0.05754 0.05798 0.06599 0.09725 0.09753 0.11221 0.13024 0.13075 0.13609 0.14978 0.15796 0.15969 0.15976 0.15994 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16012 0.16024 0.16074 0.16082 0.16132 0.16615 0.21446 0.21945 0.21979 0.22101 0.22292 0.22402 0.22963 0.23899 0.24129 0.24422 0.24819 0.24999 0.25281 0.25928 0.26352 0.30425 0.30448 0.30823 0.31356 0.32840 0.33660 0.33883 0.33988 0.34067 0.34171 0.34184 0.34205 0.34235 0.34238 0.34272 0.34293 0.34403 0.34417 0.34499 0.34656 0.34921 0.35150 0.35191 0.35248 0.35276 0.35344 0.35532 0.35625 0.36034 0.38357 0.38715 0.40607 0.41551 0.42226 0.42451 0.43188 0.45118 0.45700 0.46313 0.46507 0.46815 0.46848 0.47066 0.47698 0.48258 0.50795 0.51795 0.53641 0.86792 RFO step: Lambda=-3.58705856D-08. 1 2 0.00050170 0.00000010 0.00000007 0.00000003 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 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 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 2.64872 2.79158 2.79217 2.79251 2.64077 2.48917 2.67960 2.69742 2.92374 2.08878 2.09079 2.92370 2.08897 2.09064 2.72040 2.71177 2.64189 2.06711 2.64817 2.06577 2.08839 2.08579 2.08985 2.08821 2.08565 2.08982 2.69703 2.06866 2.68661 2.07019 2.68999 2.69069 2.68867 2.68146 2.65742 2.06825 2.65153 2.06915 2.06791 2.06746 2.88434 2.09637 2.09647 2.08867 2.08487 2.08491 2.06058 2.03371 2.12277 2.12670 2.00657 1.99659 1.98181 1.91024 1.88041 1.92534 1.90903 1.85198 1.98202 1.91191 1.87888 1.92486 1.90952 1.85155 2.11647 2.12016 2.04655 2.11922 2.09544 2.06840 2.10958 2.10350 2.07000 1.93402 1.93961 1.92872 1.88168 1.88626 1.89178 1.93419 1.93879 1.92871 1.88186 1.88696 1.89159 2.10915 2.10933 2.06466 2.12038 2.10469 2.05807 2.19459 2.02715 2.06144 2.18804 2.01947 2.07567 2.17234 2.01449 2.09636 2.10544 2.06504 2.11270 2.10919 2.06130 2.11269 2.08976 2.10916 2.08426 2.08995 2.07074 2.12250 1.86339 1.90924 1.90954 1.94293 1.94240 1.89591 1.92155 1.93087 1.93140 1.89420 1.89412 1.89072 -0.00084 3.14061 3.13929 -1.03952 1.03540 1.62221 -2.50120 -0.49482 -1.51751 0.64227 2.64864 1.63473 -2.48788 -0.48197 -1.50874 0.65184 2.65775 -3.05163 0.08852 0.09194 -3.05110 3.13875 -0.00873 3.13466 -0.01042 3.13232 -1.04656 1.04524 -3.13696 3.08509 -1.10630 0.99469 1.05437 -3.13702 -1.03603 -1.03594 1.05566 -3.12732 3.09373 -1.09786 1.00235 1.06352 -3.12808 -1.02787 -3.13967 0.01892 0.00331 -3.12129 -3.13622 0.02093 0.00399 -3.12204 -0.00715 -3.13857 3.11771 -0.01372 -0.00757 -3.13906 3.11875 -0.01274 -3.13616 0.00360 -0.00448 3.13528 -3.13952 0.00373 -0.00777 3.13548 -3.14155 -0.00020 -0.00114 3.14021 -3.14081 0.00020 0.00186 -3.14032 -3.14056 0.00134 0.00118 -3.14010 3.14125 -0.00047 -0.00048 3.14098 -0.00036 3.14093 3.14148 -0.00041 -0.00105 3.14067 3.14114 -0.00032 -3.14153 -1.04790 1.04778 1.05898 -3.13058 -1.03489 -1.05880 1.03483 3.13052 -0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00005 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 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0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00006 -0.00007 0.00016 -0.00009 0.00002 0.00003 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00005 -0.00002 -0.00004 0.00004 -0.00001 0.00002 0.00002 -0.00015 0.00018 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00005 -0.00007 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00004 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00007 -0.00008 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00029 0.00020 -0.00006 -0.00009 -0.00007 -0.00014 -0.00008 -0.00013 0.00009 0.00014 0.00010 0.00003 -0.00004 -0.00002 -0.00020 -0.00027 -0.00025 0.00024 0.00022 0.00048 0.00046 0.00003 0.00026 0.00018 -0.00004 0.00003 0.00011 0.00011 0.00011 0.00005 0.00006 0.00006 0.00011 0.00011 0.00011 0.00010 0.00011 0.00011 0.00018 0.00019 0.00020 0.00015 0.00016 0.00017 -0.00010 0.00003 -0.00009 0.00005 0.00005 0.00012 0.00003 0.00011 0.00007 0.00007 -0.00006 -0.00006 0.00004 0.00003 -0.00003 -0.00005 -0.00007 0.00001 -0.00007 0.00001 0.00001 -0.00007 0.00003 -0.00005 0.00015 0.00003 0.00007 -0.00005 -0.00013 -0.00005 -0.00006 0.00002 -0.00005 0.00002 0.00004 0.00011 0.00005 0.00001 -0.00004 -0.00008 -0.00006 -0.00013 0.00006 -0.00001 0.00004 0.00009 -0.00004 0.00000 -0.00010 -0.00010 -0.00010 -0.00006 -0.00005 -0.00006 -0.00004 -0.00003 -0.00004 2.64871 2.79153 2.79216 2.79247 2.64080 2.48916 2.67956 2.69736 2.92375 2.08876 2.09080 2.92368 2.08897 2.09065 2.72039 2.71181 2.64190 2.06712 2.64817 2.06575 2.08839 2.08579 2.08985 2.08821 2.08565 2.08982 2.69705 2.06865 2.68662 2.07019 2.69002 2.69069 2.68868 2.68146 2.65742 2.06826 2.65154 2.06915 2.06791 2.06747 2.88433 2.09638 2.09647 2.08865 2.08488 2.08492 2.06064 2.03364 2.12293 2.12662 2.00658 1.99662 1.98183 1.91026 1.88041 1.92535 1.90902 1.85193 1.98200 1.91187 1.87891 1.92485 1.90955 1.85157 2.11632 2.12034 2.04652 2.11924 2.09541 2.06841 2.10959 2.10355 2.06994 1.93404 1.93960 1.92873 1.88168 1.88625 1.89178 1.93418 1.93881 1.92871 1.88186 1.88696 1.89159 2.10916 2.10929 2.06469 2.12039 2.10472 2.05803 2.19461 2.02716 2.06142 2.18808 2.01947 2.07563 2.17235 2.01450 2.09633 2.10547 2.06502 2.11270 2.10920 2.06137 2.11261 2.08976 2.10919 2.08423 2.08997 2.07074 2.12248 1.86336 1.90922 1.90961 1.94294 1.94239 1.89589 1.92153 1.93088 1.93140 1.89421 1.89413 1.89071 -0.00055 3.14081 3.13923 -1.03961 1.03532 1.62207 -2.50128 -0.49495 -1.51742 0.64241 2.64874 1.63475 -2.48792 -0.48199 -1.50895 0.65157 2.65750 -3.05139 0.08875 0.09242 -3.05063 3.13878 -0.00847 3.13484 -0.01046 3.13236 -1.04645 1.04535 -3.13685 3.08514 -1.10624 0.99474 1.05448 -3.13691 -1.03592 -1.03584 1.05576 -3.12721 3.09391 -1.09767 1.00254 1.06367 -3.12792 -1.02771 -3.13977 0.01895 0.00322 -3.12125 -3.13617 0.02106 0.00402 -3.12194 -0.00708 -3.13850 3.11764 -0.01378 -0.00753 -3.13904 3.11872 -0.01278 -3.13623 0.00361 -0.00456 3.13529 -3.13951 0.00366 -0.00774 3.13543 -3.14140 -0.00016 -0.00107 3.14016 -3.14094 0.00015 0.00180 -3.14029 -3.14061 0.00136 0.00123 -3.13999 3.14130 -0.00047 -0.00052 3.14090 -0.00042 3.14080 3.14154 -0.00043 -0.00101 3.14076 3.14110 -0.00032 3.14155 -1.04800 1.04768 1.05892 -3.13063 -1.03495 -1.05884 1.03480 3.13048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.001723 0.000502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.106964e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 16 21 5 6 7 4 14 15 10 23 24 11 25 26 8 9 12 27 13 28 29 30 31 32 33 34 14 35 14 36 17 18 19 20 19 37 20 38 39 40 22 41 42 43 44 45 1.4016 1.4772 1.4776 1.4777 1.3974 1.3172 1.418 1.4274 1.5472 1.1053 1.1064 1.5472 1.1054 1.1063 1.4396 1.435 1.398 1.0939 1.4014 1.0932 1.1051 1.1038 1.1059 1.105 1.1037 1.1059 1.4272 1.0947 1.4217 1.0955 1.4235 1.4239 1.4228 1.419 1.4062 1.0945 1.4031 1.0949 1.0943 1.0941 1.5263 1.1094 1.1094 1.1053 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 5 5 6 4 3 2 2 2 10 10 23 2 2 2 11 11 25 2 2 8 7 7 12 7 7 13 5 5 5 29 29 30 6 6 6 32 32 33 8 8 14 9 9 14 3 3 12 4 4 17 1 1 19 15 15 19 15 15 20 16 16 17 16 16 18 1 1 1 22 22 41 21 21 21 43 43 44 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 22 22 22 21 6 7 7 14 15 10 23 24 23 24 24 11 25 26 25 26 26 8 9 9 12 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 14 36 36 12 13 13 17 18 18 19 20 20 19 37 37 20 38 38 17 39 39 18 40 40 22 41 42 41 42 42 43 44 45 44 45 45 118.0627 116.5229 121.6259 121.8511 114.9678 114.3963 113.5495 109.4489 107.7398 110.3137 109.3796 106.1104 113.5615 109.5445 107.6517 110.2864 109.4076 106.0862 121.2649 121.4765 117.2586 121.4226 120.0599 118.5105 120.8701 120.5215 118.6025 110.8113 111.1317 110.5073 107.8123 108.0747 108.3911 110.8211 111.0844 110.5072 107.8224 108.115 108.3804 120.8456 120.8554 118.2965 121.489 120.5899 117.9187 125.7407 116.1472 118.1121 125.3657 115.7073 118.9269 124.4659 115.4217 120.1124 120.6331 118.3181 121.0488 120.8479 118.104 121.048 119.7344 120.8461 119.4195 119.7452 118.6445 121.6103 106.7642 109.3916 109.4085 111.3218 111.2912 108.6274 110.097 110.6309 110.6612 108.5295 108.5248 108.3302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 16 16 16 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 14 4 4 3 3 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 9 9 2 2 8 8 7 7 27 27 7 7 28 28 8 8 35 35 9 9 36 36 4 4 18 18 4 4 17 17 1 1 20 20 1 1 19 19 15 15 37 37 15 15 38 38 1 1 1 41 41 41 42 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 16 16 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 4 14 14 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.21209999999985 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-118.4960 -138.5151 -6.9761 -9.0018 5.8492 23.3688 -1.6749 -21.6939 -6.9761 -9.0018 5.8492 47.5169 -6.6993 -4.6715 -11.8927 54.2855 53.9917 -13.3752 -1.9830 -4.5305 1.9512 -15580.7985 -1137.2231 -482.1554 -333.6971 -389.2690 21.0022 35.8515 41.4196 6.8367 -2949.6585 -3043.5510 -283.0341 95.1180 31.0806 8.5286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:10,11,22,5,6,21,12,13,17,18,8,9,19,20,14,15,7,16,3,4,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:45ONN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s7;s7;s5;s6;s8;s9;s3s12s13;s4;s1;s15;s15;s16s17;s16s18;s1;s21;s5;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.040782 0.000000 6.403604 5.691866 0.000000 5.656656 6.427980 1.317213 0.000000 12.970541 1.477550 6.567443 7.478915 0.000000 12.783175 1.477731 6.612390 7.127452 2.513340 0.000000 10.648697 1.397436 4.294754 5.053927 2.510260 2.513167 0.000000 9.858406 2.472517 3.789804 4.203450 3.834501 2.926721 1.439574 0.000000 10.098905 2.471081 3.716268 4.767606 2.923772 3.833781 1.435009 2.454369 0.000000 13.420392 2.530543 7.084226 8.054552 1.547179 3.397933 3.353815 4.662478 3.492578 0.000000 13.123979 2.530846 7.136817 7.534779 3.405004 1.547156 3.352740 3.485064 4.659042 4.620485 0.000000 8.460988 3.751480 2.532154 2.807890 4.983991 4.323912 2.474944 1.398029 2.826888 5.709731 4.793819 0.000000 8.733370 3.748332 2.410113 3.586779 4.324263 4.979106 2.467115 2.814424 1.401353 4.807815 5.698013 2.443416 0.000000 7.784064 4.277755 1.417983 2.307063 5.209400 5.208439 2.880327 2.457124 2.462984 5.797201 5.785842 1.427204 1.421692 0.000000 4.235986 7.817565 2.307764 1.427412 8.809042 8.552459 6.431586 5.629671 6.008345 9.333827 8.943913 4.235040 4.717605 3.600158 0.000000 1.401644 10.639214 5.010819 4.261130 11.577005 11.388379 9.247395 8.464430 8.715149 12.042738 11.745958 7.067974 7.359248 6.384871 2.837258 0.000000 3.759916 8.484097 2.795678 2.532961 9.299222 9.391933 7.087910 6.521682 6.394540 9.734081 9.851483 5.176011 5.008389 4.213631 1.423480 2.446741 0.000000 3.681340 8.760539 3.586959 2.414144 9.870760 9.320203 7.412645 6.416882 7.181149 10.438039 9.614866 5.035639 5.969279 4.721177 1.423853 2.440881 2.452423 0.000000 2.499210 9.889860 4.199706 3.799248 10.698004 10.782740 8.493400 7.897165 7.787667 11.110850 11.217070 6.533941 6.395398 5.617291 2.458411 1.422782 1.406248 2.828958 0.000000 2.384460 10.126568 4.764004 3.719582 11.197998 10.717564 8.765051 7.808241 8.446005 11.732521 11.006588 6.420808 7.173993 6.007126 2.458654 1.418969 2.832154 1.403132 2.462421 0.000000 1.477242 12.790255 7.098433 6.573497 13.598783 13.652065 11.393155 10.746882 10.684507 13.984681 14.045010 9.365015 9.288284 8.514213 5.156336 2.468804 4.310282 4.908255 2.904704 3.742179 0.000000 2.410933 14.259504 8.571609 7.965214 15.098681 15.079718 12.862157 12.162557 12.189349 15.489244 15.442712 10.771222 10.796241 9.981943 6.538133 3.731105 5.800204 6.090903 4.401737 4.784037 1.526325 0.000000 12.627987 2.119553 6.276166 7.288166 1.105334 3.364821 2.676565 4.061432 2.634265 2.191555 3.994584 5.019276 3.956146 5.002825 8.550820 11.250215 8.916625 9.690817 10.295375 10.973172 13.174536 14.685481 0.000000 13.898545 2.098447 7.510246 8.362022 1.106400 2.555329 3.350378 4.524654 3.939092 2.180349 3.111264 5.771829 5.325838 6.133847 9.715658 12.502341 10.257635 10.727309 11.658147 12.072707 14.558928 16.051851 1.767650 0.000000 12.336292 2.121000 6.357023 6.725265 3.362502 1.105437 2.685206 2.646217 4.064697 3.981726 2.191263 3.962731 5.017907 5.008431 8.143857 10.955756 9.077774 8.807950 10.443326 10.206160 13.271133 14.665369 4.207454 3.582562 0.000000 13.762747 2.097401 7.545271 8.114076 2.550494 1.106318 3.352861 3.944584 4.523539 3.099385 2.180629 5.329301 5.769507 6.135884 9.533117 12.366680 10.331357 10.325492 11.726957 11.719188 14.605202 16.043082 3.579499 2.326787 1.767387 0.000000 10.449364 2.724126 4.673941 4.862292 4.195071 2.580706 2.201472 1.093869 3.454448 5.073066 2.930058 2.147307 3.907962 3.437002 6.277793 9.076093 7.304845 6.879197 8.642697 8.282260 11.433272 12.802972 4.608353 4.676290 2.081121 3.624390 0.000000 10.842831 2.731418 4.560740 5.709409 2.587151 4.202435 2.201728 3.457469 1.093159 2.948380 5.080402 3.919611 2.150703 3.439730 6.868148 9.481686 7.093424 8.108451 8.455187 9.324437 11.319695 12.839431 2.074900 3.627236 4.616505 4.682623 4.379252 0.000000 13.926824 2.811184 7.635936 8.497185 2.197737 3.215854 3.786268 4.903115 4.215029 1.105128 4.556681 6.040194 5.501403 6.321425 9.810678 12.546730 10.313682 10.828715 11.691696 12.147727 14.560942 16.046389 3.111071 2.532538 3.656102 2.645696 5.117638 3.864693 0.000000 12.625643 2.814926 6.392901 7.409790 2.200758 3.883378 3.180959 4.453514 3.001944 1.103754 5.204449 5.295749 4.157625 5.198683 8.625218 11.266035 8.947899 9.769667 10.300275 11.022150 13.143817 14.646458 2.569381 3.105594 4.252556 3.791797 5.034301 2.440896 1.784895 0.000000 14.201489 3.476913 7.895580 8.939765 2.194453 4.320654 4.309368 5.676125 4.257779 1.105903 5.393219 6.687787 5.541941 6.657642 10.177523 12.836557 10.476458 11.337692 11.835311 12.604669 14.688200 16.203969 2.520369 2.521570 5.004979 3.906269 6.113527 3.498287 1.789609 1.792073 0.000000 13.720139 2.807037 7.650645 8.162766 3.223396 2.197769 3.775779 4.198005 4.890538 4.561935 1.105033 5.478008 6.019510 6.299029 9.551523 12.340834 10.363033 10.302960 11.734041 11.678445 14.574838 15.994279 3.667946 2.659804 3.111055 2.536391 3.838835 5.118194 4.627500 5.285651 5.145203 0.000000 12.263207 2.818957 6.457453 6.758373 3.897634 2.200083 3.181758 2.987849 4.454012 5.210194 1.103679 4.135534 5.283800 5.183520 8.139834 10.901025 9.088891 8.755756 10.426208 10.133651 13.212478 14.586631 4.275573 3.810109 2.565137 3.105256 2.411969 5.046691 5.285154 5.631343 6.030943 1.784872 0.000000 13.801091 3.477130 7.976647 8.254725 4.322905 2.194418 4.312587 4.258591 5.675459 5.386364 1.105885 5.534969 6.680042 6.652903 9.659556 12.438330 10.653229 10.217031 11.998854 11.609263 14.789923 16.154494 5.013800 3.912123 2.522710 2.518923 3.491209 6.121217 5.131552 6.018354 6.147726 1.789974 1.791877 0.000000 7.987120 4.642766 2.780695 2.514253 5.962054 4.969617 3.470605 2.173162 3.921421 6.701182 5.285706 1.094688 3.429633 2.171741 3.877196 6.626893 5.040827 4.397508 6.306034 5.800569 9.021140 10.357948 6.051368 6.681275 4.454332 5.996887 2.481717 5.013984 6.940967 6.307422 7.709131 6.068930 4.524894 5.876509 0.000000 8.485319 4.641397 2.577607 3.886348 4.972222 5.959142 3.463133 3.909717 2.174023 5.304328 6.692255 3.428671 1.095497 2.163280 4.757539 7.161260 4.727048 6.120812 6.044823 7.190145 8.875014 10.399266 4.448833 5.995316 6.050952 6.680941 5.003110 2.482254 6.097149 4.554255 5.887397 6.923402 6.298934 7.703440 4.321779 0.000000 4.672249 8.003405 2.495003 2.776089 8.678784 9.039998 6.627002 6.273880 5.757460 9.059104 9.566826 5.023182 4.356380 3.841891 2.168468 3.447552 1.094472 3.436116 2.182439 3.926375 4.984576 6.508182 8.223689 9.663818 8.821367 9.934132 7.167640 6.339425 9.710822 8.246386 9.729613 9.998194 8.869457 10.440072 5.123141 3.891573 0.000000 4.563210 8.508268 3.886515 2.578796 9.724423 8.903901 7.222282 6.076018 7.205878 10.345432 9.128281 4.760575 6.126604 4.766541 2.166824 3.442119 3.434982 1.094950 3.923616 2.180016 5.881812 6.963687 9.641492 10.520695 8.320787 9.919184 6.377539 8.206016 10.649766 9.749534 11.300836 9.884010 8.253236 9.636478 3.937391 6.462641 4.324135 0.000000 2.785469 10.492584 4.869414 4.691695 11.186736 11.479417 9.107556 8.645487 8.265648 11.539767 11.952774 7.321425 6.864627 6.272483 3.444955 2.195077 2.164894 3.923220 1.094290 3.458734 2.592806 4.109389 10.713680 12.168482 11.197939 12.393401 9.458730 8.823625 12.178626 10.692810 12.191151 12.409896 11.191616 12.783537 7.203524 6.353504 2.508306 5.017797 0.000000 2.563425 10.913390 5.734937 4.598790 12.048956 11.401345 9.579684 8.530156 9.364384 12.608129 11.632395 7.169612 8.135150 6.905793 3.459250 2.167674 3.925901 2.185165 3.443985 1.094054 4.038137 4.768428 11.870549 12.892352 10.834843 12.410918 8.900095 10.280422 12.972005 11.923628 13.512788 12.347227 10.736286 12.162136 6.436521 8.215917 5.020243 2.541303 4.351436 0.000000 2.121586 12.597291 6.946435 6.537591 13.341385 13.517521 11.207922 10.634736 10.437956 13.791458 13.848946 9.275073 9.043451 8.353387 5.164778 2.754666 4.190621 5.098359 2.847859 4.075332 1.109351 2.188987 12.839163 14.280653 13.220996 14.482182 11.363069 11.027042 14.434751 12.980625 14.448406 14.305715 13.000386 14.638329 9.003386 8.573033 4.736381 6.109748 2.349861 4.506054 0.000000 2.121841 12.593543 6.939142 6.534326 13.348897 13.503093 11.203398 10.635159 10.427783 13.617739 14.012809 9.274756 9.032681 8.347387 5.161764 2.753284 4.186645 5.097276 2.844188 4.075128 1.109405 2.188644 12.940686 14.348861 13.112988 14.409523 11.370333 11.010469 14.185559 12.723963 14.297703 14.547878 13.241989 14.779032 9.008322 8.556205 4.731731 6.109325 2.345484 4.507240 1.802125 0.000000 3.384315 14.920376 9.233199 8.743157 15.684125 15.809397 13.524914 12.910006 12.763423 16.034168 16.202861 11.531263 11.362618 10.651079 7.326737 4.601764 6.437703 7.020304 5.034301 5.767302 2.170405 1.105278 15.223107 16.653590 15.434786 16.755168 13.603509 13.345439 16.631950 15.166853 16.698072 16.713821 15.364770 16.954383 11.189815 10.875705 7.015668 7.942979 4.522560 5.834794 2.535414 2.534920 0.000000 2.662526 14.540957 8.888457 8.205021 15.430420 15.304332 13.148197 12.393178 12.533139 15.763656 15.718864 11.000337 11.152802 10.281105 6.790847 3.997238 6.176702 6.218036 4.820913 4.878155 2.175665 1.103263 15.086318 16.396336 14.818527 16.251287 12.990524 13.216503 16.258450 14.900731 16.515242 16.331133 14.882482 16.387103 10.532201 10.806508 6.946355 7.014152 4.653417 4.718388 3.105321 2.533206 1.792727 0.000000 2.662938 14.545199 8.895081 8.208550 15.424996 15.317982 13.153036 12.393813 12.542551 15.913884 15.575049 11.001586 11.162458 10.286929 6.794042 3.998975 6.180290 6.219769 4.823915 4.879097 2.176068 1.103289 15.000990 16.338150 14.914484 16.316290 12.985198 13.231218 16.475744 15.119889 16.645942 16.118399 14.670511 16.262256 10.528968 10.820719 6.950418 7.015343 4.656394 4.717906 2.534134 3.105395 1.792695 1.788869 0.000000 1.1086375 0.0699836 0.0666317 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= 243 243 243 243 243 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 11666 LenP2D= 36290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.75D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 241 241 241 241 241 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -937.426470691978 -937.499080581679 -0.072609889701 -936.328204365388 1.170876216292 -937.747891227607 -1.419686862219 -937.811350988023 -0.063459760416 -937.824522842222 -0.013171854199 -937.826097369615 -0.001574527393 -937.826873761404 -0.000776391790 -937.826970278265 -0.000096516861 -937.826999120537 -0.000028842272 -937.827017692840 -0.000018572304 -937.827028149451 -0.000010456611 -937.827092305693 -0.000064156241 -937.827092461258 -0.000000155565 -937.827092576593 -0.000000115336 -937.827092751340 -0.000000174747 -937.827092761514 -0.000000010174 -937.827092762362 -0.000000000848 -937.827092762495 -0.000000000133 -937.827092762501 -0.000000000006 -937.827092763 20 9.347491906319e+02 -5.435411715584e+03 1.936393651631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.89239820e-01 4.29153005e-01 4.23206761e-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 8 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 -0.019837743 -0.028478587 -0.008498230 -0.015820309 -0.001124747 0.001146269 0.006938038 -0.009039181 0.036944905 -0.012754447 0.008797515 -0.037257102 0.009610489 0.001503327 0.000203921 0.009160475 -0.000135134 -0.001726449 0.045127565 0.002144146 -0.003485406 -0.016547500 0.016412639 0.006283088 -0.015646108 -0.018049482 -0.002956684 0.004113208 -0.011222930 0.004501477 0.002536904 0.011459642 -0.004955646 0.001045321 0.006326341 0.003608136 0.001543126 -0.006944007 -0.000565837 0.026059506 -0.001277871 0.008006114 -0.017953669 0.002712570 -0.006994349 0.009484851 0.008116227 0.000180975 -0.001589091 0.010098307 0.000707654 -0.003427656 -0.010352619 -0.005225856 0.009512800 0.014594122 0.001484634 -0.002508671 -0.013112881 -0.005155933 -0.016617781 0.011745231 0.013743379 -0.005057476 -0.007200879 -0.005057973 -0.007204048 -0.003033497 -0.003810716 0.004465547 0.005178098 -0.002235797 -0.006771957 0.002409930 0.004891019 0.005202392 -0.004814474 0.001426328 0.006424035 0.002795432 -0.000423305 0.006595934 -0.001987114 -0.001047023 0.002975475 0.003685544 0.003932563 -0.006281292 -0.001295627 0.001773948 0.004744703 -0.007502858 -0.000214382 0.002673736 -0.003283156 -0.004311758 -0.006533976 0.000631616 -0.000849671 0.003974105 0.007891346 -0.000293551 -0.004343461 0.003769701 0.001243434 -0.004109365 -0.004213366 -0.000606309 0.004435444 0.004092169 0.000522686 0.004158663 -0.003714906 -0.001115766 -0.005141766 0.002699222 0.001582804 -0.004824691 -0.003538677 0.000109356 0.008743176 0.003105681 0.002257618 -0.000405485 0.009885555 -0.001810284 -0.003001993 0.004831378 0.004224500 -0.004963963 -0.000200959 -0.004200910 0.001816958 -0.004362787 0.004024127 0.045127565 0.009596930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -937.890281308529 -937.890288479428 -0.000007170899 -937.890288147693 0.000000331735 -937.890288536770 -0.000000389077 -937.890288551761 -0.000000014991 -937.890288555582 -0.000000003822 -937.890288556131 -0.000000000548 -937.890288556169 -0.000000000038 -937.890288556213 -0.000000000045 -937.890288556 9 9.331355118620e+02 -5.350141801314e+03 1.895027820505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.786856 -14.027507 -14.010516 -14.007710 -9.959334 -9.954352 -9.950498 -9.942575 -9.942561 -9.915336 -9.912220 -9.901824 -9.899198 -9.898277 -9.897210 -9.897010 -9.896626 -9.896475 -9.896176 -9.896054 -9.895724 -9.891867 -0.962250 -0.910702 -0.873856 -0.777117 -0.761660 -0.717449 -0.709117 -0.697122 -0.676739 -0.670066 -0.669318 -0.640971 -0.603975 -0.588306 -0.573657 -0.559732 -0.542251 -0.535696 -0.514325 -0.497492 -0.478468 -0.473768 -0.451630 -0.439087 -0.427463 -0.417047 -0.411831 -0.405570 -0.391471 -0.387540 -0.381164 -0.375334 -0.369265 -0.366980 -0.364042 -0.357905 -0.357576 -0.349388 -0.345454 -0.343298 -0.338225 -0.335471 -0.327009 -0.322929 -0.315898 -0.313148 -0.310217 -0.304720 -0.293355 -0.281441 -0.273234 -0.272061 -0.240380 -0.221460 -0.221019 -0.192136 -0.157379 -0.155280 -0.088113 -0.029908 -0.028900 -0.004103 0.021200 0.059334 0.069751 0.078420 0.084420 0.088001 0.093813 0.095436 0.101160 0.116271 0.117076 0.122138 0.122564 0.128188 0.130588 0.143047 0.150603 0.151107 0.154087 0.160237 0.164329 0.164463 0.167068 0.169755 0.173261 0.177495 0.179379 0.184727 0.185770 0.188521 0.193039 0.193391 0.200125 0.205457 0.213385 0.216609 0.224316 0.233770 0.238741 0.244999 0.253932 0.266268 0.271044 0.274165 0.275902 0.279429 0.285929 0.292965 0.299409 0.302688 0.304681 0.308402 0.313767 0.318855 0.320485 0.324562 0.336848 0.341755 0.343378 0.354026 0.358047 0.366969 0.372420 0.375923 0.376393 0.380865 0.383369 0.389419 0.395618 0.400508 0.408460 0.416032 0.417564 0.423342 0.424990 0.427302 0.430712 0.433893 0.439064 0.443976 0.444791 0.448986 0.463926 0.467166 0.475802 0.478695 0.492965 0.498685 0.504600 0.526225 0.531259 0.550931 0.573815 0.591500 0.619848 0.623912 0.625328 0.627831 0.632639 0.644763 0.657788 0.669424 0.672963 0.682090 0.696595 0.711464 0.724940 0.748781 0.769775 0.819637 0.831711 0.835496 0.860605 0.869166 0.870823 0.876084 0.918754 0.924307 0.931317 0.940639 0.953859 0.958100 0.967394 0.983947 0.986933 1.001862 1.014709 1.019818 1.044767 1.048410 1.057263 1.069512 1.071111 1.078628 1.079643 1.080797 1.082685 1.099358 1.111587 1.117733 1.128464 1.152054 1.152869 1.162608 1.176015 1.195948 1.217018 1.236949 1.277482 1.292389 1.309456 1.341058 1.370473 1.442913 1.486606 1.490895 1.496384 1.554845 1.604635 1.809180 22.284250 22.300005 22.500880 22.507811 22.523704 22.549771 22.579779 22.584400 22.590645 22.611161 22.628229 22.635899 22.638737 22.641984 22.720617 22.739687 22.784788 22.791444 31.511422 31.561214 31.622131 41.569385 29.116046 22.046747 22.045681 22.045722 15.957056 15.959591 15.957345 15.958783 15.959300 15.954790 15.954398 15.954680 15.954424 15.954303 15.954675 15.954603 15.954458 15.957146 15.957121 15.954268 15.954659 15.956369 2.529134 2.073871 1.804011 1.579313 1.556930 1.689765 1.399027 1.569454 1.614843 1.606820 1.609972 1.702661 1.727628 1.378629 1.522791 1.611404 1.459564 1.538104 1.557512 1.365473 1.215267 1.382348 1.338620 1.518658 1.034066 1.392733 1.102025 1.134240 1.214386 1.284653 1.319093 1.289777 1.217512 1.298596 1.197246 1.194432 1.273124 1.414713 1.314251 1.213699 1.197139 1.196879 1.543733 1.099954 1.188962 1.114237 1.550887 1.181739 1.592806 1.696834 1.958358 1.412062 1.552375 1.137135 1.138650 1.679976 1.658296 1.959223 1.809851 1.372819 1.389982 1.698422 1.864478 2.073644 1.174329 1.057907 1.564251 1.149717 0.929868 1.145067 1.269445 1.329131 1.620876 1.435393 1.372025 1.366229 1.741386 1.082580 1.192113 1.024222 0.960997 1.179198 1.179153 1.195343 1.377552 1.432472 1.417509 1.328962 1.371736 1.537970 1.119670 1.670924 1.319136 1.130105 1.418406 1.458490 1.110420 1.647979 1.164045 1.302707 1.406204 1.327874 1.808794 1.111556 1.392703 1.580547 1.580379 1.854271 1.636498 1.531550 1.454088 1.626233 1.660829 1.317950 1.448894 1.816439 1.988246 1.789675 1.736179 1.312208 1.343514 1.607299 1.495847 1.660349 1.646652 1.877070 1.828268 1.914610 1.765148 1.909599 1.926885 1.740903 2.118256 2.090342 1.775890 1.936742 2.222755 1.989231 1.937132 1.794346 1.651913 2.394623 1.739896 2.132870 1.983827 2.215046 2.060120 2.538236 2.272322 2.185917 1.697752 1.928615 2.057637 2.072407 2.091767 2.439143 2.455819 2.070473 2.470816 3.202473 2.610390 2.532104 2.043441 2.672814 1.958453 2.164080 2.219980 2.069083 2.371492 2.139234 2.185438 2.788203 2.445944 2.454479 2.538847 2.909397 2.902977 2.983289 2.865446 2.874506 2.952219 2.847145 2.784427 2.875217 2.918201 2.926321 2.857351 2.842460 2.698895 2.672011 2.839676 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0.22084 0.36623 0.40354 1.15911 0.83115 0.80942 0.72740 0.94323 1.01651 1.12698 0.04082 0.16082 0.33762 1.15992 0.83002 0.89848 0.84193 0.95166 0.97805 0.92001 0.09601 0.20084 0.24044 1.15992 0.83001 0.89758 0.85056 0.94268 0.97999 0.92476 0.09560 0.20554 0.24504 1.17432 0.81428 0.73350 0.63789 0.89284 0.86201 0.87778 0.16658 0.14980 0.08981 1.17432 0.81428 0.73355 0.63780 0.90916 0.85646 0.86704 0.18073 0.14631 0.07925 1.17443 0.81409 0.76900 0.31805 0.83234 0.88303 0.84528 -0.10130 -0.03040 0.03715 1.17431 0.81407 0.74574 0.53759 0.92103 0.86658 0.84719 0.03718 0.17500 0.21398 1.17430 0.81413 0.74481 0.52603 0.92269 0.86919 0.84915 0.06575 0.17437 0.21036 1.17425 0.81437 0.72637 0.68057 0.92462 0.91915 0.86222 0.22878 0.21054 0.11901 1.17425 0.81437 0.72643 0.68077 0.92811 0.91966 0.85836 0.23444 0.21087 0.11253 1.17438 0.81400 0.75251 0.56355 0.92922 0.86208 0.81808 0.04721 0.17677 0.18853 1.17441 0.81398 0.75449 0.56738 0.92797 0.85805 0.81655 0.07736 0.18548 0.20356 1.17435 0.81405 0.76551 0.34837 0.84812 0.88543 0.86184 0.01175 0.03329 0.10756 1.17438 0.81404 0.76795 0.35566 0.84931 0.88295 0.85169 0.00937 0.03088 0.11161 1.17448 0.81403 0.77897 0.30676 0.76055 0.90242 0.86129 -0.02695 0.00924 0.08483 1.17438 0.81403 0.75173 0.56267 0.92334 0.86987 0.81651 0.04197 0.16656 0.18586 1.17441 0.81405 0.75645 0.54353 0.92319 0.86467 0.81565 0.04687 0.18247 0.20664 1.17432 0.81413 0.74605 0.53167 0.92022 0.87298 0.84385 0.01102 0.18094 0.22838 1.17434 0.81413 0.74877 0.54523 0.92668 0.86940 0.83522 0.06660 0.17154 0.20130 1.17442 0.81422 0.74778 0.60855 0.86157 0.83557 0.88283 0.05809 0.12021 0.14194 1.17422 0.81433 0.72527 0.69017 0.85863 0.92803 0.93237 0.12073 0.21561 0.22550 0.51564 0.25637 0.51631 0.26105 0.51564 0.25582 0.51634 0.26141 0.51816 0.25557 0.51832 0.25381 0.51006 0.27280 0.51012 0.24819 0.50885 0.27506 0.51003 0.27277 0.51026 0.24800 0.50883 0.27488 0.51013 0.21977 0.51302 0.24448 0.50966 0.21980 0.51257 0.23958 0.51659 0.24154 0.51196 0.23895 0.51461 0.27584 0.51459 0.27597 0.50767 0.28567 0.50843 0.25923 0.50842 0.25924 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 O 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 -0.262378 -0.153056 -0.117357 -0.131686 -0.398818 -0.398901 0.458331 -0.332677 -0.350792 -0.659893 -0.659789 -0.326350 -0.379240 0.149740 0.152159 0.334398 -0.306919 -0.327931 -0.323566 -0.353208 -0.245174 -0.684848 0.227982 0.222637 0.228537 0.222246 0.226277 0.227868 0.217136 0.241693 0.216093 0.217200 0.241736 0.216284 0.270100 0.242500 0.270538 0.247848 0.241867 0.249087 0.209551 0.209433 0.206666 0.232338 0.232339 0.00000 1.50956151e+00 -5.19009838e-01 3.34429856e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8369 -1.3192 0.8500 4.1455 -72.3249 -127.1269 -130.2579 8.5604 -8.4537 -8.6876 37.5783 -17.2237 -20.3546 8.5604 -8.4537 -8.6876 62.0645 -46.2217 -24.8786 -0.2042 -78.1379 45.0235 -10.3820 -16.2318 -11.7320 -3.0040 -16005.6487 -717.8366 -928.3719 594.0903 -232.6556 151.4616 213.4113 212.4964 233.0169 -3215.5787 -3288.6000 -248.4342 -86.8982 88.0496 52.8523 0 -937.8902886 5.684E-9 1.268E-5 27.9385532,-12.8053993,-15.1331539,6.3644766,-6.2850848,-6.4590434 C01 [X(C18H23N3O1)] 1.5095615 -0.5190098 0.3344299 @ -0.000002430 -0.000049585 0.000017393 0.000011153 -0.000000860 -0.000028295 0.000020833 0.000017012 -0.000005740 -0.000046147 -0.000017662 0.000000084 0.000002242 0.000007822 -0.000003447 -0.000003553 -0.000012809 0.000009976 -0.000009979 0.000001380 0.000008707 0.000020231 0.000004949 0.000004586 -0.000012038 -0.000004964 -0.000001110 0.000003449 -0.000008087 -0.000002123 -0.000005629 0.000003826 0.000010952 -0.000004437 0.000010597 -0.000004691 0.000007515 -0.000008300 0.000004316 -0.000032027 -0.000016798 0.000005538 0.000068676 0.000008011 0.000001336 -0.000019396 0.000032368 -0.000006469 -0.000028177 -0.000002012 0.000009343 0.000012202 0.000003702 0.000004574 0.000002120 -0.000002080 -0.000006259 0.000002515 -0.000003678 0.000006345 0.000018923 0.000046838 -0.000014180 -0.000006262 -0.000006878 0.000009245 0.000006153 -0.000000811 -0.000006929 0.000002408 -0.000007321 -0.000003014 -0.000006024 -0.000004101 0.000002091 0.000005655 0.000001597 0.000004587 0.000006356 0.000000513 -0.000000618 -0.000015974 -0.000000378 0.000001152 0.000000881 -0.000006250 0.000001740 0.000000284 -0.000007108 -0.000001383 -0.000000244 -0.000003076 -0.000000985 0.000000107 -0.000000548 -0.000000338 0.000001029 0.000002593 -0.000002765 0.000001153 -0.000000889 0.000001472 0.000007720 -0.000000701 0.000002154 -0.000005332 -0.000000803 -0.000003365 0.000003491 -0.000002781 -0.000000884 -0.000010131 0.000007106 0.000001651 0.000004165 -0.000003804 -0.000001129 -0.000000546 0.000006633 -0.000000618 0.000000865 -0.000001221 -0.000003396 -0.000005188 -0.000005046 0.000000774 0.000007170 0.000006270 -0.000005463 -0.000002570 0.000009741 0.000001014 -0.000001211 0.000007593 -0.000005827 274.21209999999985 AuxInfo=1/0/N:10,11,22,5,6,21,12,13,17,18,8,9,19,20,14,15,7,16,3,4,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:45ONN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s7;s7;s5;s6;s8;s9;s3s12s13;s4;s1;s15;s15;s16s17;s16s18;s1;s21;s5;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000076378 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:10,11,22,5,6,21,12,13,17,18,8,9,19,20,14,15,7,16,3,4,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:45ONN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s7;s7;s5;s6;s8;s9;s3s12s13;s4;s1;s15;s15;s16s17;s16s18;s1;s21;s5;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3534.inp" -scrdir="/scratch/" chk=000076378-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000076378 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000110 0.000036 0.065448 0.021996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.910549e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1584.0881400719 266 620 266 80 80 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 45 45 45 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 0 274.21209999999985 AuxInfo=1/0/N:10,11,22,5,6,21,12,13,17,18,8,9,19,20,14,15,7,16,3,4,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:45ONN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s7;s7;s5;s6;s8;s9;s3s12s13;s4;s1;s15;s15;s16s17;s16s18;s1;s21;s5;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.040783 0.000000 6.403604 5.691866 0.000000 5.656656 6.427980 1.317212 0.000000 12.970541 1.477550 6.567443 7.478915 0.000000 12.783176 1.477732 6.612391 7.127453 2.513340 0.000000 10.648697 1.397436 4.294754 5.053927 2.510261 2.513168 0.000000 9.858407 2.472517 3.789804 4.203451 3.834501 2.926721 1.439573 0.000000 10.098905 2.471081 3.716268 4.767606 2.923772 3.833781 1.435009 2.454370 0.000000 13.420392 2.530542 7.084226 8.054552 1.547179 3.397933 3.353816 4.662478 3.492578 0.000000 13.123979 2.530846 7.136817 7.534780 3.405004 1.547156 3.352740 3.485064 4.659042 4.620485 0.000000 8.460988 3.751481 2.532154 2.807890 4.983991 4.323913 2.474944 1.398030 2.826888 5.709731 4.793819 0.000000 8.733370 3.748331 2.410113 3.586779 4.324263 4.979105 2.467114 2.814424 1.401353 4.807814 5.698013 2.443416 0.000000 7.784065 4.277755 1.417984 2.307063 5.209400 5.208439 2.880326 2.457124 2.462983 5.797201 5.785842 1.427204 1.421692 0.000000 4.235987 7.817564 2.307763 1.427411 8.809041 8.552459 6.431586 5.629671 6.008345 9.333827 8.943913 4.235039 4.717605 3.600158 0.000000 1.401644 10.639214 5.010818 4.261130 11.577005 11.388379 9.247394 8.464430 8.715149 12.042738 11.745958 7.067973 7.359249 6.384871 2.837258 0.000000 3.759916 8.484097 2.795678 2.532961 9.299222 9.391933 7.087910 6.521683 6.394540 9.734081 9.851484 5.176010 5.008390 4.213631 1.423480 2.446740 0.000000 3.681340 8.760540 3.586960 2.414144 9.870760 9.320204 7.412645 6.416883 7.181150 10.438040 9.614867 5.035639 5.969280 4.721178 1.423854 2.440880 2.452423 0.000000 2.499210 9.889860 4.199706 3.799248 10.698004 10.782741 8.493400 7.897165 7.787667 11.110850 11.217070 6.533941 6.395399 5.617291 2.458412 1.422782 1.406248 2.828959 0.000000 2.384461 10.126568 4.764004 3.719582 11.197998 10.717564 8.765050 7.808241 8.446005 11.732521 11.006588 6.420808 7.173993 6.007126 2.458654 1.418969 2.832154 1.403131 2.462422 0.000000 1.477241 12.790255 7.098433 6.573496 13.598783 13.652065 11.393154 10.746882 10.684507 13.984681 14.045010 9.365014 9.288284 8.514213 5.156336 2.468805 4.310282 4.908255 2.904704 3.742179 0.000000 2.410933 14.259504 8.571609 7.965214 15.098681 15.079719 12.862157 12.162558 12.189349 15.489244 15.442713 10.771222 10.796242 9.981943 6.538134 3.731106 5.800204 6.090903 4.401738 4.784037 1.526326 0.000000 12.627988 2.119553 6.276166 7.288166 1.105334 3.364822 2.676566 4.061432 2.634265 2.191555 3.994583 5.019276 3.956145 5.002825 8.550820 11.250215 8.916625 9.690818 10.295375 10.973171 13.174536 14.685481 0.000000 13.898546 2.098447 7.510246 8.362023 1.106400 2.555329 3.350379 4.524654 3.939092 2.180349 3.111264 5.771830 5.325838 6.133847 9.715658 12.502341 10.257635 10.727309 11.658147 12.072707 14.558928 16.051852 1.767650 0.000000 12.336293 2.121001 6.357023 6.725265 3.362502 1.105436 2.685206 2.646216 4.064697 3.981726 2.191263 3.962731 5.017906 5.008431 8.143857 10.955755 9.077774 8.807950 10.443326 10.206160 13.271133 14.665369 4.207454 3.582561 0.000000 13.762748 2.097402 7.545272 8.114077 2.550495 1.106318 3.352862 3.944584 4.523539 3.099385 2.180628 5.329302 5.769507 6.135884 9.533117 12.366680 10.331358 10.325492 11.726958 11.719188 14.605202 16.043083 3.579500 2.326787 1.767387 0.000000 10.449365 2.724126 4.673941 4.862292 4.195071 2.580706 2.201472 1.093869 3.454448 5.073066 2.930058 2.147307 3.907962 3.437002 6.277793 9.076093 7.304846 6.879198 8.642698 8.282261 11.433272 12.802973 4.608354 4.676290 2.081121 3.624390 0.000000 10.842832 2.731418 4.560741 5.709409 2.587151 4.202436 2.201729 3.457469 1.093159 2.948380 5.080401 3.919612 2.150703 3.439730 6.868148 9.481686 7.093424 8.108452 8.455187 9.324437 11.319695 12.839431 2.074900 3.627236 4.616505 4.682624 4.379252 0.000000 13.926825 2.811184 7.635937 8.497186 2.197737 3.215854 3.786269 4.903115 4.215029 1.105128 4.556680 6.040195 5.501403 6.321425 9.810678 12.546730 10.313683 10.828715 11.691697 12.147727 14.560942 16.046390 3.111070 2.532537 3.656102 2.645696 5.117638 3.864693 0.000000 12.625643 2.814926 6.392901 7.409790 2.200758 3.883377 3.180959 4.453514 3.001944 1.103754 5.204448 5.295749 4.157624 5.198682 8.625217 11.266034 8.947898 9.769668 10.300275 11.022150 13.143817 14.646458 2.569380 3.105594 4.252556 3.791797 5.034301 2.440896 1.784895 0.000000 14.201489 3.476913 7.895580 8.939765 2.194453 4.320654 4.309368 5.676124 4.257779 1.105903 5.393218 6.687787 5.541940 6.657642 10.177522 12.836556 10.476458 11.337692 11.835311 12.604669 14.688199 16.203969 2.520369 2.521570 5.004978 3.906270 6.113527 3.498287 1.789608 1.792072 0.000000 13.720140 2.807038 7.650645 8.162766 3.223396 2.197770 3.775779 4.198005 4.890538 4.561935 1.105033 5.478008 6.019510 6.299029 9.551523 12.340834 10.363034 10.302961 11.734041 11.678446 14.574839 15.994280 3.667946 2.659804 3.111055 2.536391 3.838835 5.118194 4.627499 5.285651 5.145203 0.000000 12.263207 2.818958 6.457453 6.758374 3.897634 2.200084 3.181758 2.987848 4.454012 5.210195 1.103680 4.135534 5.283800 5.183520 8.139833 10.901024 9.088891 8.755756 10.426209 10.133651 13.212478 14.586632 4.275574 3.810110 2.565137 3.105257 2.411968 5.046691 5.285154 5.631343 6.030943 1.784873 0.000000 13.801091 3.477131 7.976647 8.254725 4.322905 2.194418 4.312587 4.258591 5.675459 5.386364 1.105886 5.534969 6.680042 6.652902 9.659555 12.438330 10.653229 10.217031 11.998854 11.609262 14.789923 16.154494 5.013800 3.912123 2.522710 2.518923 3.491208 6.121217 5.131552 6.018354 6.147726 1.789975 1.791877 0.000000 7.987121 4.642766 2.780695 2.514254 5.962054 4.969617 3.470605 2.173163 3.921421 6.701182 5.285705 1.094687 3.429633 2.171741 3.877196 6.626893 5.040828 4.397509 6.306034 5.800569 9.021140 10.357949 6.051368 6.681275 4.454332 5.996887 2.481718 5.013984 6.940968 6.307421 7.709130 6.068930 4.524894 5.876509 0.000000 8.485319 4.641396 2.577607 3.886348 4.972222 5.959142 3.463133 3.909717 2.174023 5.304328 6.692255 3.428672 1.095497 2.163280 4.757539 7.161259 4.727048 6.120813 6.044823 7.190145 8.875014 10.399267 4.448834 5.995316 6.050952 6.680941 5.003111 2.482254 6.097149 4.554254 5.887397 6.923402 6.298934 7.703440 4.321779 0.000000 4.672249 8.003404 2.495002 2.776089 8.678784 9.039998 6.627001 6.273880 5.757460 9.059104 9.566825 5.023182 4.356380 3.841891 2.168468 3.447552 1.094473 3.436116 2.182439 3.926376 4.984576 6.508183 8.223689 9.663818 8.821366 9.934132 7.167640 6.339425 9.710822 8.246386 9.729612 9.998194 8.869457 10.440072 5.123141 3.891573 0.000000 4.563211 8.508268 3.886514 2.578796 9.724423 8.903901 7.222282 6.076018 7.205878 10.345431 9.128281 4.760575 6.126605 4.766541 2.166823 3.442118 3.434982 1.094949 3.923617 2.180015 5.881812 6.963687 9.641492 10.520695 8.320787 9.919184 6.377539 8.206016 10.649766 9.749534 11.300836 9.884010 8.253235 9.636478 3.937391 6.462641 4.324135 0.000000 2.785469 10.492584 4.869414 4.691695 11.186735 11.479417 9.107556 8.645488 8.265647 11.539767 11.952773 7.321424 6.864627 6.272483 3.444955 2.195077 2.164893 3.923220 1.094289 3.458734 2.592806 4.109390 10.713679 12.168482 11.197939 12.393401 9.458730 8.823624 12.178627 10.692810 12.191151 12.409896 11.191615 12.783536 7.203524 6.353504 2.508306 5.017796 0.000000 2.563426 10.913390 5.734937 4.598790 12.048957 11.401346 9.579684 8.530157 9.364384 12.608129 11.632395 7.169612 8.135151 6.905794 3.459251 2.167675 3.925901 2.185165 3.443986 1.094054 4.038137 4.768428 11.870549 12.892352 10.834843 12.410919 8.900096 10.280423 12.972005 11.923628 13.512788 12.347228 10.736286 12.162136 6.436522 8.215917 5.020244 2.541304 4.351436 0.000000 2.121586 12.597291 6.946434 6.537591 13.341385 13.517521 11.207922 10.634737 10.437956 13.791458 13.848946 9.275073 9.043451 8.353388 5.164779 2.754667 4.190621 5.098359 2.847859 4.075333 1.109352 2.188988 12.839163 14.280653 13.220995 14.482183 11.363070 11.027042 14.434751 12.980625 14.448406 14.305715 13.000386 14.638329 9.003386 8.573033 4.736381 6.109748 2.349862 4.506055 0.000000 2.121841 12.593543 6.939142 6.534326 13.348897 13.503094 11.203398 10.635160 10.427783 13.617739 14.012810 9.274756 9.032681 8.347388 5.161764 2.753284 4.186645 5.097276 2.844188 4.075129 1.109405 2.188644 12.940686 14.348861 13.112988 14.409524 11.370333 11.010469 14.185559 12.723963 14.297703 14.547878 13.241989 14.779032 9.008322 8.556206 4.731732 6.109325 2.345484 4.507240 1.802126 0.000000 3.384315 14.920375 9.233199 8.743156 15.684124 15.809397 13.524914 12.910006 12.763423 16.034167 16.202861 11.531263 11.362618 10.651079 7.326737 4.601764 6.437702 7.020304 5.034301 5.767302 2.170404 1.105278 15.223106 16.653590 15.434785 16.755168 13.603509 13.345439 16.631950 15.166852 16.698071 16.713821 15.364769 16.954383 11.189815 10.875705 7.015668 7.942979 4.522560 5.834794 2.535414 2.534920 0.000000 2.662526 14.540956 8.888456 8.205020 15.430419 15.304332 13.148197 12.393178 12.533139 15.763655 15.718864 11.000337 11.152802 10.281104 6.790847 3.997238 6.176702 6.218036 4.820912 4.878155 2.175664 1.103263 15.086317 16.396336 14.818527 16.251287 12.990524 13.216502 16.258450 14.900731 16.515241 16.331133 14.882481 16.387103 10.532201 10.806508 6.946355 7.014152 4.653417 4.718388 3.105321 2.533206 1.792727 0.000000 2.662938 14.545199 8.895081 8.208550 15.424996 15.317983 13.153036 12.393814 12.542551 15.913884 15.575050 11.001586 11.162459 10.286930 6.794043 3.998976 6.180290 6.219769 4.823915 4.879098 2.176068 1.103289 15.000990 16.338151 14.914484 16.316291 12.985199 13.231218 16.475745 15.119889 16.645942 16.118400 14.670511 16.262256 10.528968 10.820720 6.950418 7.015343 4.656394 4.717906 2.534134 3.105395 1.792695 1.788869 0.000000 C18H23N3O 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 0 274.21209999999985 AuxInfo=1/0/N:10,11,22,5,6,21,12,13,17,18,8,9,19,20,14,15,7,16,3,4,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:45ONN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s7;s7;s5;s6;s8;s9;s3s12s13;s4;s1;s15;s15;s16s17;s16s18;s1;s21;s5;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1086374 0.0699836 0.0666317 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= 15931 NPrTT= 80731 LenC2= 11666 LenP2D= 36290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.75D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 241 241 241 241 241 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -937.532978532252 -937.664959288641 -0.131980756389 -937.849384997029 -0.184425708388 -937.852971206803 -0.003586209775 -937.880905657926 -0.027934451123 -937.889498615383 -0.008592957457 -937.889945708138 -0.000447092754 -937.890113290115 -0.000167581977 -937.890148973869 -0.000035683754 -937.890247215533 -0.000098241664 -937.890249340392 -0.000002124859 -937.890247137549 0.000002202843 -937.890251124360 -0.000003986811 -937.890251387566 -0.000000263206 -937.890251393562 -0.000000005996 -937.890251393714 -0.000000000151 -937.890251393739 -0.000000000025 -937.890251394 17 9.331356333461e+02 -5.350142024092e+03 1.895027999281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652464 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= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 3.49D+03 5.57D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 9.89D+02 5.05D+00. 135 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 2.84D+00 1.26D-01. 135 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.33D-03 2.60D-03. 81 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.72D-07 2.98D-05. 9 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.07D-11 2.56D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.61D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 632 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 642.621 9.015 206.485 -1.934 -12.838 120.048 1269.162 63.865 413.098 -14.100 -46.735 191.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4510.100S 2017-06-10T07:44:49.000+02:00 -18.78685 -14.02747 -14.01051 -14.00771 -9.95933 -9.95435 -9.95048 -9.94257 -9.94256 -9.91534 -9.91222 -9.90182 -9.89920 -9.89828 -9.89721 -9.89701 -9.89663 -9.89648 -9.89618 -9.89606 -9.89573 -9.89187 -0.96225 -0.91070 -0.87385 -0.77712 -0.76166 -0.71745 -0.70912 -0.69712 -0.67674 -0.67006 -0.66932 -0.64097 -0.60397 -0.58831 -0.57366 -0.55973 -0.54225 -0.53570 -0.51432 -0.49749 -0.47847 -0.47377 -0.45163 -0.43908 -0.42746 -0.41705 -0.41183 -0.40557 -0.39147 -0.38754 -0.38116 -0.37533 -0.36926 -0.36698 -0.36404 -0.35790 -0.35758 -0.34939 -0.34545 -0.34329 -0.33822 -0.33547 -0.32701 -0.32293 -0.31590 -0.31315 -0.31022 -0.30472 -0.29335 -0.28144 -0.27323 -0.27206 -0.24037 -0.22146 -0.22102 -0.19213 -0.15737 -0.15528 -0.08811 -0.02991 -0.02890 -0.00410 0.02120 0.05934 0.06975 0.07846 0.08442 0.08800 0.09391 0.09545 0.10117 0.11627 0.11708 0.12214 0.12256 0.12819 0.13060 0.14305 0.15060 0.15110 0.15408 0.16023 0.16432 0.16446 0.16706 0.16975 0.17326 0.17750 0.17938 0.18472 0.18577 0.18852 0.19304 0.19338 0.20012 0.20543 0.21337 0.21661 0.22429 0.23379 0.23877 0.24502 0.25396 0.26630 0.27104 0.27416 0.27591 0.27944 0.28594 0.29295 0.29938 0.30269 0.30468 0.30836 0.31376 0.31886 0.32049 0.32456 0.33684 0.34173 0.34335 0.35404 0.35804 0.36698 0.37243 0.37594 0.37639 0.38087 0.38341 0.38943 0.39567 0.40050 0.40847 0.41604 0.41759 0.42337 0.42499 0.42731 0.43073 0.43391 0.43910 0.44400 0.44485 0.44901 0.46393 0.46718 0.47582 0.47871 0.49298 0.49871 0.50468 0.52628 0.53130 0.55097 0.57383 0.59156 0.61987 0.62391 0.62534 0.62785 0.63266 0.64479 0.65780 0.66945 0.67301 0.68213 0.69664 0.71151 0.72496 0.74876 0.76983 0.81964 0.83173 0.83552 0.86062 0.86918 0.87083 0.87609 0.91875 0.92430 0.93130 0.94066 0.95385 0.95810 0.96739 0.98393 0.98692 1.00183 1.01470 1.01979 1.04476 1.04843 1.05729 1.06953 1.07111 1.07863 1.07964 1.08079 1.08268 1.09937 1.11159 1.11771 1.12846 1.15202 1.15287 1.16259 1.17601 1.19591 1.21701 1.23693 1.27747 1.29238 1.30946 1.34106 1.37047 1.44293 1.48663 1.49093 1.49640 1.55487 1.60472 1.80921 22.28425 22.30001 22.50088 22.50781 22.52370 22.54977 22.57978 22.58440 22.59065 22.61116 22.62823 22.63590 22.63874 22.64198 22.72061 22.73968 22.78479 22.79144 31.51143 31.56124 31.62213 41.56939 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 O 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 -0.262445 -0.153367 -0.117353 -0.131682 -0.398541 -0.398875 0.458675 -0.332803 -0.350714 -0.659920 -0.659814 -0.326328 -0.379333 0.149750 0.152130 0.334607 -0.306821 -0.328050 -0.323806 -0.353109 -0.245153 -0.684869 0.227905 0.222584 0.228522 0.222235 0.226297 0.227829 0.217113 0.241683 0.216092 0.217199 0.241744 0.216297 0.270105 0.242523 0.270527 0.247878 0.241901 0.249070 0.209543 0.209411 0.206678 0.232344 0.232342 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 O N N N C C C C C C C C C C C C C C C C C C -0.262445 -0.153367 -0.117353 -0.131682 0.051947 0.051882 0.458675 -0.106506 -0.122885 0.014968 0.015426 -0.056222 -0.136810 0.149750 0.152130 0.334607 -0.036295 -0.080173 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118.0764 128.5467 172.9856 176.7364 201.7036 207.7593 217.3254 234.0751 247.5100 299.5593 307.3990 335.4632 346.9857 384.7854 395.5131 413.0030 424.2830 435.5364 446.2385 498.8894 511.4040 523.7661 537.1966 555.0858 592.0021 623.9398 636.7917 690.0121 730.9370 745.0630 754.7620 784.0756 785.1782 802.7388 811.5873 823.3892 826.8550 832.8968 848.5043 890.2637 899.4487 901.6716 922.6761 958.0630 965.5688 974.6973 979.4016 987.7587 992.6996 1013.7648 1035.6231 1072.2236 1075.4372 1093.9848 1104.2137 1117.5195 1120.7105 1135.6292 1140.6474 1157.2598 1161.9656 1196.9287 1200.1685 1219.8291 1260.5309 1263.6831 1266.3857 1285.7587 1290.9974 1307.4927 1334.5814 1340.3475 1349.6893 1361.4884 1370.2013 1379.7885 1383.8922 1386.9452 1399.4425 1400.4989 1431.8935 1453.8927 1461.6538 1464.8037 1466.0853 1473.6632 1477.1596 1481.6970 1482.4470 1492.5923 1493.2841 1501.0513 1515.8080 1550.6472 1572.2620 1609.4445 1622.4613 2956.2711 2983.8252 2984.4968 2993.0576 2996.8441 2998.8115 3015.0836 3042.2497 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