Gaussian 09 GINC-KIMIK2080 CBGUSER 000290519 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 242.20999999999987 0 1 AuxInfo=1/0/N:20,19,18,17,14,15,16,12,10,11,13,7,9,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s4;s1s2;s3;s3;s5;s4;s6s9;s7s10;s1s8;s7;s8;s5;s9;s14s15;s16;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31814.inp" -scrdir="/scratch/" chk=000290519.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290519 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 19 19 20 6 13 3 4 6 7 8 5 10 9 16 11 12 14 13 15 11 17 12 21 22 23 24 18 25 18 26 19 27 20 28 29 20 30 31 1.4241 1.3037 1.4403 1.4014 1.4473 1.4165 1.4267 1.4424 1.4456 1.421 1.4294 1.3773 1.444 1.4157 1.4717 1.3898 1.43 1.4313 1.3618 1.092 1.0918 1.0899 1.0997 1.3869 1.0897 1.4095 1.0894 1.3737 1.091 1.373 1.0898 1.09 1.4231 1.0889 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 7 2 2 5 4 4 9 1 1 2 3 3 12 3 3 13 5 5 11 4 4 12 6 6 9 7 7 10 1 1 8 7 7 18 8 8 18 5 5 19 9 9 20 14 14 15 16 16 20 17 17 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 4 6 6 7 8 8 5 10 10 9 16 16 2 11 11 12 14 14 13 15 15 11 17 17 12 21 21 9 22 22 10 23 23 8 24 24 18 25 25 18 26 26 19 27 27 20 28 28 15 29 29 20 30 30 19 31 31 119.567 120.6685 118.6141 120.7174 120.1102 119.7071 120.1827 119.1843 118.2139 122.6018 119.3221 122.0501 118.6278 120.6599 119.2537 120.0865 118.2798 118.8127 122.9075 116.9274 119.7182 123.3544 120.513 119.2949 120.1921 121.628 117.7442 120.6278 120.1767 120.2996 119.5237 121.0996 117.8931 121.0073 124.5244 117.7718 117.7038 120.4195 119.3149 120.2656 119.9526 120.5567 119.4907 120.9554 118.6478 120.3968 120.6491 118.5397 120.8112 120.9144 120.0204 119.0653 120.3082 120.7994 118.8924 120.1646 120.896 118.9394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 4 4 6 6 3 3 6 6 3 3 4 4 2 2 8 8 2 2 7 7 2 2 10 10 2 2 5 5 4 4 16 16 4 4 9 9 1 1 2 2 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 5 5 17 17 5 5 11 11 4 4 21 21 7 7 25 25 8 8 26 26 5 5 27 27 9 9 28 28 16 16 30 30 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 6 6 13 13 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 10 10 10 10 9 9 9 9 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 11 8 24 7 8 7 8 5 10 5 10 1 11 1 11 12 14 12 14 13 15 13 15 9 16 9 16 12 21 12 21 11 17 11 17 19 27 19 27 9 22 9 22 10 23 10 23 18 25 18 25 1 24 1 24 18 26 18 26 6 22 6 22 20 28 20 28 7 23 7 23 15 29 15 29 14 29 14 29 20 30 20 30 19 31 19 31 17 31 17 31 -0.0045 179.9957 -0.0005 179.9986 -0.0035 179.9984 179.997 -0.0011 179.9997 0.0028 -0.0008 -179.9977 0.0053 -179.9949 -179.9943 0.0056 0.0023 -179.998 -179.9997 0.0 -0.0035 179.9977 179.9984 -0.0004 -0.0047 179.9958 179.9921 -0.0075 -0.001 179.9996 -179.9977 0.0029 0.0057 -179.9952 -179.9948 0.0044 179.9972 -0.0048 -0.0023 179.9957 179.9952 -0.003 -0.0046 179.9972 -0.0005 179.9996 179.9998 -0.0001 0.0004 -179.9997 -179.9999 0.0 0.0045 -179.9945 -179.9967 0.0043 0.0003 179.9998 -179.9984 0.0011 -0.001 179.9973 179.9999 -0.0019 -0.0025 179.9957 179.9967 -0.0051 -0.0002 179.9997 179.9992 -0.0009 -0.0004 179.9993 179.9996 -0.0007 0.0001 -179.9996 -179.9994 0.0008 -0.0018 179.9968 -179.9997 -0.0012 -0.0016 179.9987 -179.9998 0.0005 0.0037 -179.9965 -179.9948 0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 9165 LenP2D= 30832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.39D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01458 0.01604 0.01659 0.01664 0.01676 0.01697 0.01716 0.01729 0.01737 0.01761 0.01772 0.01889 0.01915 0.01947 0.01954 0.01996 0.02005 0.02035 0.02065 0.02078 0.02091 0.02102 0.02104 0.02146 0.02163 0.02165 0.02219 0.02265 0.12772 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16016 0.16183 0.22009 0.22128 0.22483 0.22574 0.22897 0.23305 0.23647 0.24090 0.24695 0.24952 0.24990 0.25007 0.25976 0.31771 0.33447 0.33924 0.34459 0.34614 0.34640 0.34815 0.34820 0.34827 0.34846 0.34870 0.34892 0.34931 0.34955 0.37186 0.37695 0.38227 0.38736 0.38928 0.39730 0.39886 0.40402 0.41253 0.42022 0.42241 0.42395 0.43239 0.44146 0.46200 0.47856 0.48246 0.48410 0.50286 0.50888 0.60558 RFO step: Lambda=-1.07339752D-06. 1 2 0.00065678 0.00000020 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.67021 2.51158 2.71084 2.70602 2.74542 2.71798 2.71923 2.74773 2.72935 2.74525 2.70732 2.64588 2.72305 2.69463 2.75188 2.67433 2.70032 2.71365 2.62514 2.06700 2.06916 2.07166 2.07703 2.66208 2.07173 2.67766 2.07207 2.64266 2.06768 2.63583 2.07144 2.06983 2.70151 2.07039 2.06977 2.05858 2.10634 2.06539 2.11146 2.10637 2.07963 2.09719 2.07975 2.05277 2.15067 2.07589 2.14825 2.05904 2.13228 2.06709 2.08381 2.05767 2.07175 2.15377 2.05039 2.08706 2.14573 2.09926 2.08390 2.10003 2.12861 2.08502 2.06956 2.11620 2.06567 2.10132 2.11462 2.07231 2.09625 2.18009 2.03468 2.06841 2.10751 2.08002 2.09565 2.09712 2.08739 2.09867 2.11881 2.09308 2.07129 2.11295 2.06780 2.10244 2.10575 2.08960 2.08783 2.10253 2.09235 2.08831 2.08914 2.10248 2.09157 0.00000 -3.14159 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00002 0.00002 0.00009 -0.00020 0.00009 -0.00001 -0.00002 -0.00031 0.00004 -0.00005 -0.00006 -0.00011 0.00023 -0.00008 0.00012 0.00000 0.00004 0.00004 -0.00026 0.00010 0.00000 -0.00004 -0.00002 -0.00005 -0.00004 -0.00006 -0.00005 -0.00012 0.00008 -0.00010 -0.00003 -0.00001 0.00012 -0.00006 -0.00002 0.00004 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00004 0.00005 0.00006 -0.00011 0.00006 -0.00021 0.00015 -0.00003 0.00004 -0.00001 -0.00008 -0.00002 0.00009 0.00002 -0.00005 0.00002 -0.00003 -0.00010 0.00013 0.00000 -0.00007 0.00008 -0.00005 -0.00002 0.00007 0.00003 0.00004 -0.00007 -0.00003 -0.00009 0.00012 0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00004 -0.00005 -0.00007 0.00012 -0.00001 0.00002 -0.00001 0.00003 -0.00006 0.00003 -0.00004 -0.00003 0.00007 0.00006 -0.00008 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00014 0.00006 -0.00004 0.00004 -0.00003 -0.00001 0.00001 0.00009 -0.00006 0.00006 -0.00006 0.00009 0.00006 0.00016 -0.00003 0.00011 0.00005 -0.00003 0.00002 0.00000 0.00002 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0.00008 0.00012 -0.00049 0.00026 0.00001 -0.00011 -0.00007 -0.00012 -0.00011 -0.00017 -0.00014 -0.00023 0.00017 -0.00019 -0.00008 -0.00003 0.00025 -0.00016 -0.00006 0.00020 -0.00001 0.00012 -0.00011 0.00003 -0.00014 0.00011 0.00014 0.00014 -0.00028 0.00017 -0.00069 0.00052 -0.00015 0.00012 0.00003 -0.00027 -0.00006 0.00033 0.00010 -0.00015 0.00005 -0.00011 -0.00039 0.00051 -0.00004 -0.00039 0.00043 -0.00011 -0.00022 0.00033 0.00015 0.00024 -0.00040 -0.00013 -0.00059 0.00072 -0.00001 0.00020 -0.00019 0.00001 -0.00023 0.00022 -0.00017 -0.00043 0.00060 -0.00002 0.00010 -0.00009 0.00011 -0.00036 0.00025 -0.00019 -0.00018 0.00037 0.00026 -0.00045 0.00019 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.67016 2.51163 2.71114 2.70558 2.74565 2.71801 2.71921 2.74704 2.72947 2.74513 2.70723 2.64569 2.72362 2.69443 2.75220 2.67434 2.70041 2.71377 2.62465 2.06726 2.06916 2.07155 2.07696 2.66196 2.07162 2.67748 2.07193 2.64243 2.06785 2.63564 2.07136 2.06980 2.70177 2.07024 2.06971 2.05878 2.10633 2.06551 2.11135 2.10639 2.07950 2.09730 2.07989 2.05291 2.15039 2.07606 2.14757 2.05956 2.13213 2.06721 2.08384 2.05740 2.07168 2.15410 2.05050 2.08691 2.14578 2.09915 2.08350 2.10053 2.12857 2.08463 2.06999 2.11608 2.06545 2.10165 2.11477 2.07256 2.09586 2.17996 2.03410 2.06913 2.10750 2.08023 2.09546 2.09712 2.08717 2.09890 2.11864 2.09265 2.07189 2.11293 2.06790 2.10235 2.10586 2.08924 2.08808 2.10233 2.09217 2.08868 2.08940 2.10202 2.09176 0.00000 -3.14159 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000058 0.003894 0.000657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.472600e-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 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 19 19 20 6 13 3 4 6 7 8 5 10 9 16 11 12 14 13 15 11 17 12 21 22 23 24 18 25 18 26 19 27 20 28 29 20 30 31 1.413 1.3291 1.4345 1.432 1.4528 1.4383 1.439 1.454 1.4443 1.4527 1.4327 1.4001 1.441 1.4259 1.4562 1.4152 1.4289 1.436 1.3892 1.0938 1.0949 1.0963 1.0991 1.4087 1.0963 1.417 1.0965 1.3984 1.0942 1.3948 1.0962 1.0953 1.4296 1.0956 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 3 3 4 2 2 7 2 2 5 4 4 9 1 1 2 3 3 12 3 3 13 5 5 11 4 4 12 6 6 9 7 7 10 1 1 8 7 7 18 8 8 18 5 5 19 9 9 20 14 14 15 16 16 20 17 17 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 4 6 6 7 8 8 5 10 10 9 16 16 2 11 11 12 14 14 13 15 15 11 17 17 12 21 21 9 22 22 10 23 23 8 24 24 18 25 25 18 26 26 19 27 27 20 28 28 15 29 29 20 30 30 19 31 31 117.948 120.6843 118.3379 120.9778 120.6859 119.1541 120.1599 119.1607 117.6151 123.2241 118.9398 123.0859 117.9743 122.1709 118.4354 119.3937 117.8955 118.7023 123.4021 117.4789 119.5797 122.9414 120.2789 119.3985 120.3226 121.9604 119.4627 118.5769 121.2491 118.3541 120.3969 121.1587 118.7348 120.1065 124.9101 116.5787 118.5112 120.7515 119.1766 120.0718 120.1559 119.5989 120.2452 121.399 119.9246 118.6764 121.0632 118.476 120.4609 120.6507 119.7255 119.6238 120.4661 119.8827 119.6512 119.6989 120.4631 119.838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 13 13 6 6 4 4 6 6 3 3 6 6 3 3 4 4 2 2 8 8 2 2 7 7 2 2 10 10 2 2 5 5 4 4 16 16 4 4 9 9 1 1 2 2 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 5 5 17 17 5 5 11 11 4 4 21 21 7 7 25 25 8 8 26 26 5 5 27 27 9 9 28 28 16 16 30 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 6 6 13 13 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 10 10 10 10 9 9 9 9 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 11 8 24 7 8 7 8 5 10 5 10 1 11 1 11 12 14 12 14 13 15 13 15 9 16 9 16 12 21 12 21 11 17 11 17 19 27 19 27 9 22 9 22 10 23 10 23 18 25 18 25 1 24 1 24 18 26 18 26 6 22 6 22 20 28 20 28 7 23 7 23 15 29 15 29 14 29 14 29 20 30 20 30 19 31 19 31 17 31 17 0.0001 -179.9999 0.0001 -180.0001 0.0 -180.0 180.0 0.0 -179.9998 0.0002 0.0002 -179.9998 -0.0001 179.9999 179.9999 -0.0001 -0.0001 179.9999 179.9999 -0.0001 0.0002 -179.9999 -179.9998 0.0001 -0.0001 180.0 179.9999 -0.0001 -0.0002 179.9997 179.9998 -0.0003 0.0 180.0 -180.0001 -0.0001 -180.0 -0.0001 0.0 180.0 180.0 0.0 0.0 180.0 0.0001 -179.9999 -179.9999 0.0001 0.0 180.0 -180.0 0.0001 -0.0002 179.9999 -180.0002 0.0 -0.0001 179.9999 -180.0001 -0.0001 0.0001 -179.9999 -179.9999 0.0001 0.0001 -179.9999 -179.9999 0.0001 0.0001 180.0001 -179.9999 0.0001 0.0001 -180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 0.0 -180.0 -179.9999 0.0001 0.0 180.0 179.9999 -0.0001 0.0 180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.20999999999987 AuxInfo=1/0/N:20,19,18,17,14,15,16,12,10,11,13,7,9,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s4;s1s2;s3;s3;s5;s4;s6s9;s7s10;s1s8;s7;s8;s5;s9;s14s15;s16;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.494980 0.000000 2.863570 1.440331 0.000000 3.775245 1.401400 2.469333 0.000000 4.268199 2.452718 3.781960 1.442413 0.000000 1.424136 1.447289 2.483110 2.476011 2.844072 0.000000 4.279977 2.475471 1.416480 2.865810 4.308051 3.783907 0.000000 2.457739 2.479273 1.426716 3.764052 4.931540 2.840655 2.464548 0.000000 3.733614 2.821720 4.261580 2.471339 1.421047 2.433530 5.141960 5.099211 0.000000 4.937733 2.443205 2.819721 1.445612 2.533243 3.783702 2.443636 4.246428 3.813937 0.000000 2.417062 2.447487 3.745347 2.853614 2.475467 1.377307 4.921712 4.217862 1.430031 4.298109 0.000000 5.133178 2.823304 2.455559 2.451367 3.776882 4.270455 1.444022 3.770344 4.922546 1.361845 5.113214 0.000000 1.303687 2.807658 2.470494 4.208363 5.043433 2.357973 3.782125 1.471741 4.791107 5.081953 3.600717 4.923814 0.000000 5.106318 3.760571 2.437901 4.281053 5.723021 4.920607 1.415659 2.816057 6.513924 3.748407 6.165445 2.512070 4.286373 0.000000 3.720820 3.748080 2.435809 4.904793 6.181996 4.230437 2.827908 1.389841 6.460869 5.083803 5.607569 4.271189 2.519317 2.432931 0.000000 5.696479 3.774744 4.981048 2.512379 1.429421 4.272542 5.221991 6.236775 2.451337 2.979850 3.768771 4.341524 6.454786 6.616227 7.415525 0.000000 4.897279 4.253043 5.692909 3.778348 2.461423 3.737957 6.542984 6.494863 1.431340 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15974 0.83029 0.88578 0.75192 0.97043 1.13489 0.82245 -0.09558 0.25152 0.27875 1.17425 0.81363 0.74737 0.46862 0.92922 0.92735 0.78463 -0.11078 -0.06988 0.21853 1.17427 0.81361 0.74888 0.48096 0.92719 0.93233 0.77538 -0.09001 -0.05582 0.21501 1.17428 0.81370 0.75029 0.46126 0.92668 0.92463 0.78003 -0.20224 -0.18363 0.21450 1.17429 0.81369 0.75047 0.46671 0.92313 0.92591 0.77779 -0.06009 -0.12483 0.21496 1.17433 0.81374 0.75765 0.40282 0.92352 0.87731 0.79791 -0.00480 0.10349 0.22221 1.17431 0.81377 0.75582 0.42808 0.93191 0.92387 0.77313 -0.11154 -0.38285 0.20179 1.17429 0.81377 0.75217 0.44049 0.93657 0.91716 0.77808 -0.20268 -0.20232 0.21326 1.17431 0.81374 0.75418 0.45410 0.93145 0.92391 0.77153 -0.08950 -0.42666 0.20959 1.17433 0.81393 0.74860 0.55275 0.94931 0.92363 0.76134 0.15793 0.11500 0.24054 1.17434 0.81386 0.75072 0.58594 0.93189 0.94625 0.75122 0.31973 0.15409 0.23085 1.17434 0.81393 0.74928 0.55786 0.93494 0.93386 0.76292 0.19115 0.14646 0.24600 1.17440 0.81396 0.76566 0.55315 0.91055 0.93703 0.74089 0.26173 0.19452 0.21709 1.17435 0.81396 0.75324 0.54736 0.92363 0.94991 0.75556 0.08484 0.21524 0.24465 1.17434 0.81397 0.75095 0.57366 0.93587 0.93808 0.75650 0.09056 0.16311 0.24300 1.17433 0.81396 0.75140 0.52824 0.93224 0.93894 0.76445 0.01919 0.17677 0.24378 1.17435 0.81395 0.75382 0.54245 0.92024 0.95245 0.75747 0.07970 0.20804 0.24395 1.17437 0.81411 0.75389 0.52406 0.94899 0.92078 0.75613 0.14850 -0.04185 0.24069 1.17437 0.81407 0.75341 0.53314 0.94152 0.92725 0.75463 0.06901 0.05970 0.24181 1.17437 0.81410 0.75376 0.53199 0.94993 0.91880 0.75619 0.14327 -0.03266 0.24080 0.52007 0.25587 0.51294 0.21697 0.51827 0.23949 0.51648 0.23361 0.51859 0.23173 0.51747 0.23881 0.52134 0.25529 0.51915 0.22736 0.51840 0.24872 0.51898 0.24693 0.51887 0.24675 -0.4786 -2.5025 -0.0002 2.5479 -89.4134 -107.3341 -121.4099 0.3588 -0.0003 -0.0006 16.6391 -1.2816 -15.3574 0.3588 -0.0003 -0.0006 -9.9491 -43.1377 0.0467 0.1236 6.7974 0.0080 -3.2488 4.4892 0.0112 -0.0071 -4624.4873 -1706.4229 -134.4383 -14.5213 0.0142 26.1146 -0.0183 0.0320 -0.0193 -1016.2131 -1032.3525 -342.5213 -0.0146 0.0090 -1.0916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:20,19,18,17,14,15,16,12,10,11,13,7,9,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s4;s1s2;s3;s3;s5;s4;s6s9;s7s10;s1s8;s7;s8;s5;s9;s14s15;s16;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.508652 0.000000 2.886858 1.434517 0.000000 3.811995 1.431962 2.490958 0.000000 4.300942 2.488738 3.810299 1.454037 0.000000 1.413014 1.452813 2.479317 2.510527 2.888332 0.000000 4.324997 2.496481 1.438294 2.899269 4.353010 3.807523 0.000000 2.470285 2.477829 1.438956 3.795558 4.965929 2.825214 2.493777 0.000000 3.740611 2.854811 4.288780 2.503772 1.452721 2.465374 5.195770 5.121763 0.000000 4.968999 2.460466 2.833862 1.444311 2.549821 3.807299 2.465285 4.272766 3.852386 0.000000 2.416839 2.463289 3.757726 2.877062 2.499126 1.400138 4.958791 4.225299 1.428948 4.319560 0.000000 5.171560 2.844829 2.466663 2.477881 3.820242 4.297293 1.440975 3.791889 4.980784 1.389162 5.149705 0.000000 1.329071 2.810008 2.474872 4.241187 5.081289 2.350183 3.802330 1.456233 4.814903 5.103201 3.617941 4.940150 0.000000 5.150989 3.784740 2.464127 4.324569 5.777871 4.942503 1.425936 2.846073 6.573455 3.785751 6.205491 2.524286 4.301353 0.000000 3.755788 3.770013 2.466542 4.957189 6.240274 4.240297 2.860191 1.415192 6.509925 5.128522 5.640305 4.300238 2.522833 2.455086 0.000000 5.730982 3.822831 5.027244 2.537924 1.432653 4.319253 5.289716 6.286464 2.472937 3.027486 3.787046 4.416358 6.499488 6.697149 7.491865 0.000000 4.901153 4.290811 5.724702 3.815088 2.494105 3.772636 6.603354 6.519070 1.436000 5.042558 2.485143 6.275555 6.085179 7.994002 7.918699 2.829686 0.000000 4.924757 4.271828 2.837443 5.163171 6.573859 5.111714 2.464134 2.454636 7.124909 4.928904 6.484122 3.803443 3.809083 1.408712 1.416955 7.661532 8.560452 0.000000 6.513363 4.956807 6.263780 3.814350 2.468950 5.146440 6.647278 7.432503 2.844070 4.425577 4.272982 5.814158 7.452432 8.064044 8.706357 1.398436 2.442346 8.976404 0.000000 6.166293 5.151467 6.563608 4.323213 2.869692 4.929546 7.220613 7.537369 2.464673 5.276715 3.764887 6.625509 7.277955 8.644089 8.899256 2.454913 1.394822 9.381706 1.429579 0.000000 5.948629 3.454757 3.927571 2.199210 2.791510 4.701045 3.446274 5.366508 4.230518 1.093810 4.983500 2.140055 6.170181 4.661470 6.193377 2.708948 5.202378 5.896881 4.054052 5.141786 0.000000 2.607944 3.450200 4.625725 3.971918 3.494169 2.148367 5.916980 4.836171 2.196399 5.413945 1.094950 6.211208 3.931127 7.089737 6.224892 4.667190 2.724002 7.216507 4.913718 4.114607 6.068134 0.000000 6.240873 3.941104 3.458084 3.469089 4.706222 5.393537 2.190236 4.677310 5.961945 2.158563 6.222507 1.096275 5.923744 2.762530 4.946377 5.069913 7.195808 4.163447 6.455752 7.409514 2.462303 7.292297 0.000000 2.069227 3.909120 3.467522 5.340168 6.146570 3.338246 4.689768 2.203788 5.773828 6.178055 4.484472 5.924834 1.099119 4.946269 2.759363 7.571876 6.969498 4.168520 8.480777 8.219974 7.252662 4.594418 6.860573 0.000000 6.224144 4.672411 3.457104 4.972677 6.413347 5.925970 2.181606 3.942374 7.357719 4.146183 7.129765 2.764612 5.397632 1.096315 3.447288 7.163089 8.749354 2.175804 8.556744 9.275592 4.836213 8.061338 2.549419 6.027387 0.000000 4.089039 4.651588 3.460439 5.927663 7.140325 4.867555 3.956676 2.176687 7.257283 6.197327 6.242842 5.396689 2.761753 3.447339 1.096494 8.443870 8.627505 2.185234 9.608025 9.694156 7.270606 6.677051 6.027964 2.542977 4.350914 0.000000 6.391989 4.204363 5.194808 2.785357 2.194013 4.989372 5.153594 6.561684 3.471861 2.709406 4.684846 4.044736 6.995418 6.495141 7.638934 1.094168 3.923522 7.604993 2.149726 3.437902 2.029019 5.637697 4.490844 8.090338 6.801296 8.655221 0.000000 4.978731 4.908546 6.313313 4.683937 3.479590 4.090498 7.337217 6.914035 2.182813 5.997090 2.693625 7.161789 6.258230 8.685125 8.329153 3.925796 1.096158 9.113114 3.442474 2.167323 6.242316 2.469742 8.129424 7.022437 9.511785 8.930121 5.019676 0.000000 5.891155 5.367121 3.932750 6.233895 7.655127 6.176628 3.453256 3.443727 8.219950 5.905915 7.558454 4.691427 4.696050 2.171248 2.177562 8.712628 9.655370 1.095307 10.042010 10.472345 6.822722 8.260063 4.870050 4.873409 2.501163 2.510680 8.605372 10.199452 0.000000 7.596351 5.936171 7.184664 4.699202 3.458455 6.219035 7.428208 8.412619 3.939666 5.076529 5.368560 6.452927 8.505482 8.821358 9.645886 2.163949 3.430957 9.820457 1.095606 2.189465 4.497844 5.991085 6.958431 9.546067 9.217478 10.580814 2.469365 4.344303 10.865145 0.000000 7.066544 6.219721 7.639860 5.418482 3.964886 5.900209 8.315773 8.573706 3.459586 6.347883 4.649778 7.706477 8.233615 9.739033 9.949323 3.442017 2.166610 10.464541 2.191216 1.095273 6.150606 4.814677 8.466469 9.133991 10.368176 10.716533 4.332099 2.505804 11.556598 2.516549 0.000000 0.8334781 0.2532443 0.1942295 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 9140 LenP2D= 30710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.43D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -784.150159197439 -784.225157579818 -0.074998382379 -784.326788886632 -0.101631306814 -784.338589511884 -0.011800625252 -784.357096284819 -0.018506772935 -784.358367131266 -0.001270846447 -784.358513637156 -0.000146505890 -784.358536074393 -0.000022437237 -784.358537772668 -0.000001698276 -784.358476009807 0.000061762861 -784.358476036680 -0.000000026873 -784.358476181092 -0.000000144412 -784.358476239446 -0.000000058353 -784.358476257113 -0.000000017668 -784.358476257750 -0.000000000636 -784.358476257791 -0.000000000041 -784.358476257807 -0.000000000016 -784.358476258 17 7.810620520880e+02 -4.529994478524e+03 1.610253158271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88299125e-01 -9.84566927e-01 -7.31297839e-05 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.025566749 0.007302455 -0.000002841 -0.014069350 0.011063342 0.000003646 0.011279560 0.006140338 -0.000003168 0.005805691 -0.014199340 -0.000003797 -0.001975712 -0.015091744 -0.000000174 -0.024538778 0.004785762 0.000002438 0.003277165 -0.012344515 0.000001054 0.015801578 0.015516770 0.000002870 0.003850447 0.016698318 -0.000000934 0.022076278 0.005190395 0.000004600 0.015479658 0.001247123 -0.000000016 -0.020756354 -0.002592264 -0.000000759 -0.021475179 -0.012271986 -0.000000488 0.003686232 -0.010508702 -0.000000387 -0.013546893 0.000523290 0.000000745 -0.016101468 -0.004915242 0.000002299 -0.009149569 0.010721178 -0.000002722 -0.013176512 0.005714003 -0.000000750 0.015423424 -0.000321684 0.000000826 0.013594467 -0.007316053 0.000000284 -0.002484888 -0.002938375 -0.000001417 -0.001558603 0.002261786 0.000000328 -0.000692326 -0.004358101 -0.000000417 0.000499987 0.000885319 -0.000000895 -0.001300318 -0.004173979 -0.000000409 -0.002156129 0.004305299 0.000000108 0.002652346 -0.002096037 -0.000000399 0.001152692 0.004022634 0.000001142 -0.003582354 -0.001159382 0.000000231 0.002420922 -0.003872257 -0.000001538 0.003997239 0.001781650 0.000000541 0.025566749 0.008473311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.364683408342 -784.364714663846 -0.000031255504 -784.364702874602 0.000011789244 -784.364716653892 -0.000013779290 -784.364717096040 -0.000000442148 -784.364717127520 -0.000000031480 -784.364717136940 -0.000000009420 -784.364717137637 -0.000000000697 -784.364717137730 -0.000000000094 -784.364717137750 -0.000000000020 -784.364717138 10 7.803458126079e+02 -4.507430190421e+03 1.599391234605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 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 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 -14.001387 -9.942502 -9.941637 -9.929080 -9.928463 -9.928014 -9.927159 -9.927092 -9.925576 -9.924222 -9.920476 -9.919864 -9.919473 -9.917294 -9.916872 -9.914161 -9.912931 -9.912802 -9.911707 -9.908881 -0.867894 -0.808235 -0.795997 -0.762471 -0.732307 -0.717243 -0.705392 -0.686219 -0.667012 -0.650987 -0.597737 -0.581308 -0.577753 -0.568960 -0.543344 -0.518322 -0.487704 -0.483723 -0.468870 -0.455757 -0.438568 -0.426755 -0.422066 -0.404181 -0.397877 -0.391645 -0.386044 -0.379067 -0.370126 -0.362605 -0.357601 -0.348868 -0.346968 -0.332024 -0.326473 -0.320546 -0.309031 -0.298696 -0.296365 -0.271536 -0.262046 -0.250567 -0.234936 -0.214601 -0.205473 -0.185021 -0.104251 -0.070977 -0.054323 -0.049799 -0.021133 -0.005067 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15980 0.83024 0.88904 0.76910 0.96195 1.12590 0.82152 -0.07955 0.24383 0.28178 1.17428 0.81365 0.74619 0.48923 0.92469 0.91980 0.78099 -0.11846 -0.07630 0.22061 1.17430 0.81363 0.74778 0.50250 0.92526 0.92400 0.77092 -0.10298 -0.06053 0.21638 1.17432 0.81373 0.74889 0.48285 0.91657 0.91692 0.77788 -0.20580 -0.17613 0.21745 1.17434 0.81372 0.74880 0.49412 0.91585 0.91467 0.77351 -0.07486 -0.14183 0.21768 1.17434 0.81376 0.75709 0.41694 0.92084 0.87672 0.79234 0.00431 0.11190 0.22520 1.17433 0.81380 0.75528 0.44124 0.92707 0.91671 0.77072 -0.12020 -0.37392 0.20400 1.17432 0.81380 0.75175 0.45035 0.92820 0.91577 0.77626 -0.19834 -0.21029 0.21625 1.17434 0.81377 0.75339 0.46946 0.92753 0.91404 0.76809 -0.09569 -0.41171 0.21217 1.17435 0.81396 0.74815 0.56805 0.93818 0.92313 0.75706 0.16558 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12.6936217,-0.7065429,-11.9870787,0.1991046,-0.0002052,0.0003879 C01[X(C19H11N1)] -0.1967487 -0.9920091 -0.0000051 @ -0.000008389 -0.000033025 -0.000000102 0.000172728 -0.000184558 0.000000017 -0.000135378 -0.000066280 -0.000000083 0.000155243 0.000226816 -0.000000062 -0.000110241 0.000059364 -0.000000151 0.000170204 0.000147742 0.000000038 -0.000283339 0.000089098 0.000000083 0.000042182 -0.000088367 -0.000000094 -0.000091095 0.000019546 0.000000026 -0.000332630 -0.000136083 0.000000046 -0.000108339 -0.000024474 0.000000005 0.000385460 -0.000032574 -0.000000003 -0.000120342 0.000076163 0.000000314 0.000045486 0.000009262 -0.000000013 -0.000081782 -0.000090845 -0.000000007 0.000107385 -0.000013296 0.000000086 0.000155942 -0.000056602 0.000000010 0.000068087 0.000066650 -0.000000009 -0.000040287 -0.000104553 -0.000000057 -0.000091979 0.000131098 0.000000017 0.000129782 -0.000031496 0.000000094 -0.000045932 0.000018876 0.000000028 0.000067512 0.000014314 -0.000000025 0.000084100 0.000036397 -0.000000059 -0.000007995 0.000035075 -0.000000014 0.000053144 -0.000025523 -0.000000037 -0.000099139 -0.000044394 -0.000000031 -0.000000974 -0.000019326 -0.000000067 0.000018935 -0.000058303 0.000000002 -0.000065916 0.000021286 0.000000030 -0.000032434 0.000058012 0.000000018 242.20999999999987 AuxInfo=1/0/N:20,19,18,17,14,15,16,12,10,11,13,7,9,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s4;s1s2;s3;s3;s5;s4;s6s9;s7s10;s1s8;s7;s8;s5;s9;s14s15;s16;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000290519 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C19H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:20,19,18,17,14,15,16,12,10,11,13,7,9,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s4;s1s2;s3;s3;s5;s4;s6s9;s7s10;s1s8;s7;s8;s5;s9;s14s15;s16;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32240.inp" -scrdir="/scratch/" chk=000290519-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 000290519 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000386 0.000093 0.004111 0.000952 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.132539e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.3284342478 222 524 222 66 66 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 31 31 31 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 0 242.20999999999987 AuxInfo=1/0/N:20,19,18,17,14,15,16,12,10,11,13,7,9,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s4;s1s2;s3;s3;s5;s4;s6s9;s7s10;s1s8;s7;s8;s5;s9;s14s15;s16;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.508652 0.000000 2.886858 1.434516 0.000000 3.811994 1.431962 2.490958 0.000000 4.300941 2.488738 3.810298 1.454036 0.000000 1.413013 1.452814 2.479317 2.510527 2.888331 0.000000 4.324997 2.496481 1.438293 2.899270 4.353010 3.807523 0.000000 2.470285 2.477829 1.438957 3.795558 4.965929 2.825214 2.493776 0.000000 3.740611 2.854811 4.288779 2.503772 1.452721 2.465374 5.195770 5.121762 0.000000 4.968998 2.460465 2.833861 1.444311 2.549821 3.807299 2.465285 4.272766 3.852386 0.000000 2.416838 2.463290 3.757726 2.877062 2.499126 1.400138 4.958791 4.225299 1.428948 4.319560 0.000000 5.171560 2.844829 2.466662 2.477881 3.820242 4.297294 1.440975 3.791889 4.980784 1.389162 5.149706 0.000000 1.329072 2.810008 2.474872 4.241187 5.081288 2.350183 3.802330 1.456233 4.814903 5.103201 3.617941 4.940150 0.000000 5.150989 3.784740 2.464127 4.324569 5.777870 4.942503 1.425936 2.846073 6.573455 3.785751 6.205491 2.524286 4.301353 0.000000 3.755788 3.770012 2.466543 4.957189 6.240273 4.240297 2.860190 1.415192 6.509925 5.128522 5.640305 4.300238 2.522833 2.455085 0.000000 5.730982 3.822832 5.027243 2.537924 1.432654 4.319253 5.289717 6.286464 2.472937 3.027486 3.787046 4.416358 6.499488 6.697150 7.491865 0.000000 4.901153 4.290811 5.724701 3.815088 2.494105 3.772636 6.603354 6.519070 1.436000 5.042558 2.485143 6.275556 6.085179 7.994002 7.918699 2.829686 0.000000 4.924757 4.271827 2.837444 5.163172 6.573858 5.111714 2.464134 2.454635 7.124909 4.928903 6.484122 3.803443 3.809082 1.408712 1.416954 7.661532 8.560452 0.000000 6.513362 4.956808 6.263780 3.814350 2.468951 5.146440 6.647278 7.432503 2.844070 4.425577 4.272982 5.814158 7.452432 8.064044 8.706357 1.398436 2.442346 8.976404 0.000000 6.166293 5.151467 6.563608 4.323213 2.869693 4.929547 7.220613 7.537369 2.464673 5.276715 3.764888 6.625509 7.277955 8.644089 8.899256 2.454912 1.394822 9.381706 1.429579 0.000000 5.948629 3.454757 3.927571 2.199211 2.791510 4.701046 3.446274 5.366509 4.230518 1.093811 4.983501 2.140056 6.170181 4.661471 6.193377 2.708948 5.202379 5.896882 4.054052 5.141786 0.000000 2.607944 3.450201 4.625725 3.971918 3.494169 2.148367 5.916980 4.836171 2.196399 5.413945 1.094950 6.211208 3.931127 7.089737 6.224892 4.667191 2.724002 7.216507 4.913718 4.114607 6.068135 0.000000 6.240873 3.941104 3.458083 3.469090 4.706223 5.393538 2.190237 4.677311 5.961945 2.158563 6.222508 1.096275 5.923744 2.762530 4.946377 5.069913 7.195808 4.163447 6.455753 7.409514 2.462304 7.292297 0.000000 2.069228 3.909121 3.467523 5.340168 6.146570 3.338247 4.689767 2.203789 5.773828 6.178055 4.484473 5.924834 1.099119 4.946269 2.759364 7.571877 6.969499 4.168520 8.480777 8.219974 7.252663 4.594419 6.860574 0.000000 6.224144 4.672410 3.457104 4.972677 6.413347 5.925970 2.181606 3.942373 7.357719 4.146183 7.129765 2.764611 5.397631 1.096315 3.447288 7.163089 8.749354 2.175804 8.556744 9.275592 4.836213 8.061338 2.549419 6.027387 0.000000 4.089039 4.651588 3.460440 5.927663 7.140324 4.867554 3.956675 2.176686 7.257282 6.197326 6.242842 5.396689 2.761753 3.447338 1.096494 8.443869 8.627505 2.185233 9.608025 9.694156 7.270606 6.677051 6.027963 2.542976 4.350913 0.000000 6.391989 4.204363 5.194808 2.785357 2.194013 4.989372 5.153594 6.561684 3.471861 2.709406 4.684846 4.044737 6.995418 6.495142 7.638934 1.094169 3.923522 7.604993 2.149727 3.437902 2.029019 5.637697 4.490845 8.090339 6.801296 8.655220 0.000000 4.978730 4.908546 6.313312 4.683937 3.479590 4.090497 7.337217 6.914035 2.182813 5.997089 2.693625 7.161789 6.258229 8.685125 8.329153 3.925795 1.096158 9.113114 3.442474 2.167323 6.242316 2.469742 8.129424 7.022438 9.511784 8.930120 5.019676 0.000000 5.891156 5.367121 3.932751 6.233895 7.655127 6.176628 3.453256 3.443728 8.219950 5.905915 7.558454 4.691427 4.696050 2.171248 2.177562 8.712628 9.655371 1.095307 10.042011 10.472345 6.822723 8.260063 4.870050 4.873409 2.501163 2.510680 8.605372 10.199452 0.000000 7.596351 5.936172 7.184664 4.699202 3.458456 6.219036 7.428208 8.412620 3.939667 5.076530 5.368561 6.452928 8.505482 8.821358 9.645886 2.163949 3.430957 9.820458 1.095606 2.189465 4.497844 5.991085 6.958432 9.546068 9.217478 10.580814 2.469366 4.344303 10.865145 0.000000 7.066544 6.219722 7.639860 5.418481 3.964886 5.900209 8.315773 8.573706 3.459586 6.347883 4.649778 7.706478 8.233615 9.739034 9.949323 3.442017 2.166609 10.464541 2.191216 1.095273 6.150606 4.814676 8.466469 9.133991 10.368176 10.716533 4.332099 2.505804 11.556599 2.516550 0.000000 C19H11N 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 0 242.20999999999987 AuxInfo=1/0/N:20,19,18,17,14,15,16,12,10,11,13,7,9,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s4;s1s2;s3;s3;s5;s4;s6s9;s7s10;s1s8;s7;s8;s5;s9;s14s15;s16;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8334781 0.2532443 0.1942295 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= 10153 NPrTT= 53103 LenC2= 9140 LenP2D= 30710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.43D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -784.172482390208 -784.241519268858 -0.069036878650 -784.328568736624 -0.087049467766 -784.340461007313 -0.011892270690 -784.361888100315 -0.021427093002 -784.364398997230 -0.002510896915 -784.364731400444 -0.000332403214 -784.364756507727 -0.000025107284 -784.364759849248 -0.000003341520 -784.364721111565 0.000038737683 -784.364721034887 0.000000076679 -784.364721289056 -0.000000254169 -784.364721345799 -0.000000056743 -784.364721369609 -0.000000023810 -784.364721370207 -0.000000000598 -784.364721370261 -0.000000000054 -784.364721370330 -0.000000000069 -784.364721370300 0.000000000030 -784.364721370 18 7.803457824688e+02 -4.507430145051e+03 1.599391206964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921887. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.07D-14 1.04D-09 XBig12= 2.20D+03 3.49D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.07D-14 1.04D-09 XBig12= 3.99D+02 4.79D+00. 93 vectors produced by pass 2 Test12= 1.07D-14 1.04D-09 XBig12= 4.23D+00 2.01D-01. 93 vectors produced by pass 3 Test12= 1.07D-14 1.04D-09 XBig12= 1.46D-03 3.78D-03. 84 vectors produced by pass 4 Test12= 1.07D-14 1.04D-09 XBig12= 1.93D-07 3.63D-05. 19 vectors produced by pass 5 Test12= 1.07D-14 1.04D-09 XBig12= 2.17D-11 4.21D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.04D-09 XBig12= 7.33D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 477 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.006 -4.646 228.767 -0.003 -0.001 77.952 1042.803 -51.092 568.312 -0.009 -0.004 120.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2426.100S 2018-04-12T08:32:03.000+02:00 -14.00139 -9.94250 -9.94164 -9.92908 -9.92846 -9.92801 -9.92716 -9.92709 -9.92558 -9.92422 -9.92048 -9.91986 -9.91947 -9.91729 -9.91687 -9.91416 -9.91293 -9.91280 -9.91171 -9.90888 -0.86789 -0.80824 -0.79600 -0.76247 -0.73231 -0.71724 -0.70539 -0.68622 -0.66701 -0.65099 -0.59774 -0.58131 -0.57775 -0.56896 -0.54334 -0.51832 -0.48770 -0.48372 -0.46887 -0.45576 -0.43857 -0.42676 -0.42207 -0.40418 -0.39788 -0.39165 -0.38604 -0.37907 -0.37013 -0.36260 -0.35760 -0.34887 -0.34697 -0.33202 -0.32647 -0.32055 -0.30903 -0.29870 -0.29637 -0.27154 -0.26205 -0.25057 -0.23494 -0.21460 -0.20547 -0.18502 -0.10425 -0.07098 -0.05432 -0.04980 -0.02113 -0.00507 0.04521 0.05569 0.08720 0.09522 0.10279 0.11113 0.11296 0.11880 0.12279 0.12785 0.13327 0.13657 0.14565 0.16708 0.16726 0.17120 0.18948 0.19350 0.20039 0.20554 0.20961 0.21368 0.22185 0.23255 0.24289 0.24664 0.25065 0.25430 0.25747 0.26605 0.27360 0.27755 0.28059 0.29363 0.29921 0.30150 0.30401 0.31522 0.32240 0.32678 0.33038 0.33595 0.33645 0.34486 0.35132 0.35543 0.35851 0.36349 0.36429 0.36936 0.38068 0.38093 0.38381 0.38503 0.38904 0.39223 0.40290 0.40667 0.40923 0.42251 0.42725 0.43210 0.44196 0.44336 0.46106 0.46236 0.47885 0.48229 0.49215 0.50063 0.51969 0.52488 0.52660 0.54354 0.55771 0.57365 0.57737 0.58494 0.59939 0.61304 0.62203 0.62289 0.62707 0.63277 0.63785 0.66571 0.67229 0.69669 0.70897 0.71003 0.71454 0.75210 0.76558 0.78107 0.81988 0.85849 0.88115 0.89100 0.90435 0.93105 0.94511 0.95397 0.96127 0.96923 0.97233 0.99021 0.99592 1.00773 1.01812 1.03003 1.04426 1.09492 1.11396 1.13104 1.16108 1.16666 1.17149 1.18569 1.21812 1.22749 1.26031 1.26953 1.27325 1.31034 1.35682 1.40758 1.42433 1.44463 1.49853 1.51684 22.23530 22.43844 22.48805 22.52276 22.55117 22.57103 22.60108 22.61151 22.62325 22.64477 22.67600 22.69371 22.69957 22.74926 22.75632 22.76899 22.78383 22.78602 22.82916 31.55574 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.003601 0.125326 0.088735 0.333320 0.164006 -0.093448 0.490966 0.381930 0.474598 -0.447594 -0.651859 -0.500416 -0.566701 -0.454843 -0.430785 -0.354870 -0.444479 -0.238874 -0.256675 -0.251696 0.226169 0.267656 0.238383 0.252575 0.245562 0.239196 0.225197 0.251066 0.230105 0.229373 0.231676 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 N C C C C C C C C C C C C C C C C C C C -0.003601 0.125326 0.088735 0.333320 0.164006 -0.093448 0.490966 0.381930 0.474598 -0.221425 -0.384203 -0.262033 -0.314126 -0.209280 -0.191589 -0.129673 -0.193413 -0.008768 -0.027302 -0.020020 0.00000 1.94669640e-01 -9.92416827e-01 4.10896664e-06 4.21006307e+02 -4.64561768e+00 2.28767452e+02 -3.42281430e-03 -1.45146927e-03 7.79515115e+01 -7.0166 -0.0010 -0.0003 0.0007 7.7614 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