Gaussian 09 GINC-KIMIK2133 CBGUSER 000068840 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1885999999999 0 1 AuxInfo=1/0/N:8,4,17,18,13,15,14,16,9,11,10,12,7,2,5,6,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37NC3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s2;s4;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s4;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8248.inp" -scrdir="/scratch/" chk=000068840.chk nprocshared=8 mem=31GB #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 000068840 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 7 30 31 3 4 7 5 6 8 19 20 9 11 10 12 21 22 23 24 25 13 26 14 27 15 28 16 29 17 32 18 33 17 34 18 35 36 37 1.4614 1.0185 1.0188 1.3626 1.5275 1.5253 1.4836 1.4835 1.5236 1.0972 1.0952 1.3806 1.3806 1.3807 1.3807 1.0942 1.0963 1.0949 1.0951 1.0924 1.3948 1.0864 1.3948 1.0865 1.395 1.0863 1.3949 1.0863 1.3947 1.0861 1.3947 1.0861 1.3949 1.0861 1.395 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 30 3 3 4 2 2 5 2 2 2 8 8 19 3 3 9 3 3 10 1 1 1 2 2 21 4 4 4 23 23 24 5 5 13 6 6 14 5 5 15 6 6 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 30 31 31 4 7 7 5 6 6 8 19 20 19 20 20 9 11 11 10 12 12 2 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 27 27 15 28 28 16 29 29 17 32 32 18 33 33 17 34 34 18 35 35 15 36 36 16 37 37 110.0955 110.0021 106.7683 123.2354 123.2833 113.4812 120.3349 120.4318 119.2299 112.701 109.4892 111.3268 109.1955 109.1033 104.7027 118.9552 118.962 122.0828 118.9534 118.9591 122.0875 112.5338 108.6767 108.8987 111.9433 109.7009 104.7616 109.9329 111.1013 112.2269 107.7512 107.727 107.9341 118.9607 121.7211 119.3182 118.9564 121.7146 119.3289 118.953 121.7493 119.2977 118.9482 121.7884 119.2624 120.0018 120.0015 119.9966 120.0036 119.9954 120.001 119.9968 120.0033 119.9998 120.0015 120.0079 119.9905 120.0049 120.0017 119.9934 120.0028 119.9984 119.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 31 31 31 4 4 7 7 3 3 3 7 7 7 3 3 3 4 4 4 2 2 6 6 2 2 5 5 2 2 2 19 19 19 20 20 20 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 5 5 26 26 6 6 27 27 5 5 28 28 6 6 29 29 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 1 1 1 1 1 1 2 2 2 2 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 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 7 7 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 2 21 22 2 21 22 5 6 5 6 8 19 20 8 19 20 1 21 22 1 21 22 9 11 9 11 10 12 10 12 23 24 25 23 24 25 23 24 25 13 26 13 26 15 28 15 28 14 27 14 27 16 29 16 29 17 32 17 32 18 33 18 33 17 34 17 34 18 35 18 35 15 36 15 36 16 37 16 37 13 36 13 36 14 37 14 37 59.5022 -65.0612 -178.64 -57.8916 177.5451 63.9663 178.1386 -1.1866 -1.9666 178.7082 -89.9994 148.2575 32.9679 90.0966 -31.6466 -146.9362 -91.7916 30.9555 146.8067 88.1125 -149.1404 -33.2893 -89.3371 90.6714 89.9962 -89.9953 -90.6681 89.3364 89.9993 -89.9962 -178.777 -59.5964 61.3502 -56.8677 62.3128 -176.7405 57.0226 176.2031 -62.8502 -179.9769 0.1266 0.0143 -179.8822 179.9818 0.0093 -0.0094 -179.9819 -179.9862 0.1219 0.0091 -179.8828 179.993 0.3547 -0.0023 -179.6406 -0.0189 -179.969 179.8801 -0.07 -0.0103 -179.981 179.8842 -0.0865 0.0092 179.9919 179.9824 -0.035 -0.0033 -179.9212 179.6443 -0.2736 0.0191 -179.9804 179.9692 -0.0303 0.0049 179.9918 179.9756 -0.0375 -0.0142 179.9853 -179.9969 0.0027 0.002 -179.9849 179.9199 -0.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9934 LenP2D= 32697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.08D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00407 0.00596 0.00752 0.00989 0.01086 0.01536 0.01735 0.01911 0.01989 0.02046 0.02095 0.02152 0.02156 0.02157 0.02158 0.02158 0.02162 0.02165 0.02185 0.02201 0.02220 0.02264 0.02270 0.02290 0.02335 0.02482 0.04142 0.04563 0.05222 0.05459 0.05547 0.05657 0.06531 0.09376 0.09835 0.12977 0.13482 0.15588 0.15821 0.15955 0.15986 0.15997 0.15999 0.16000 0.16000 0.16001 0.16004 0.16016 0.16032 0.16037 0.16128 0.16281 0.20472 0.21895 0.21979 0.22001 0.22019 0.22039 0.23424 0.23558 0.24187 0.25018 0.25146 0.26138 0.28456 0.30136 0.30973 0.32488 0.33012 0.33962 0.34114 0.34203 0.34266 0.34293 0.34521 0.34903 0.35206 0.35211 0.35235 0.35250 0.35264 0.35268 0.35268 0.35270 0.35272 0.35357 0.36081 0.38393 0.42400 0.42407 0.43006 0.43214 0.44531 0.45555 0.46021 0.46468 0.46509 0.46594 0.46732 0.48060 0.48644 0.49304 0.50477 0.56870 RFO step: Lambda=-1.47867069D-07. 1 2 3 0.00225862 0.00000254 0.00000000 0.00000154 0.00000017 0.00000017 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 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 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 2.79945 1.93727 1.93633 2.61302 2.88907 2.91176 2.83928 2.84137 2.93610 2.09654 2.08283 2.68898 2.68983 2.68859 2.68850 2.08235 2.09180 2.08876 2.08905 2.08839 2.66847 2.07127 2.66830 2.07145 2.66689 2.07102 2.66767 2.07103 2.67149 2.07114 2.67238 2.07132 2.67450 2.07124 2.67409 2.07125 2.07077 2.07082 1.98552 2.00237 1.95368 2.14392 2.13929 1.99981 2.13756 2.13989 2.00574 1.96452 1.93008 1.92077 1.89452 1.89414 1.85620 2.11800 2.10598 2.05853 2.11641 2.10641 2.05962 1.99149 1.87962 1.87099 1.92160 1.93748 1.85664 1.92321 1.96186 1.93375 1.87740 1.88428 1.88060 2.11432 2.07851 2.09002 2.11376 2.07741 2.09177 2.11226 2.07866 2.09225 2.11194 2.07805 2.09319 2.09785 2.08980 2.09551 2.09781 2.09030 2.09504 2.09969 2.08940 2.09410 2.09950 2.08954 2.09414 2.08343 2.10026 2.09945 2.08349 2.10018 2.09948 1.05153 -1.08722 -3.07892 -1.22970 2.91473 0.92303 2.95537 -0.18222 -0.20666 2.93894 -2.18178 1.97910 -0.06659 0.97875 -1.14355 3.09394 -2.21193 -0.09629 1.95496 0.91077 3.02642 -1.20552 -0.83430 2.34760 2.30358 -0.79771 -0.88781 2.29618 2.25751 -0.84168 3.08247 -1.10693 0.99828 -1.05833 1.03547 3.14067 0.95214 3.04593 -1.13205 -3.12394 -0.01041 -0.02159 3.09193 3.12959 -0.01791 0.02696 -3.12054 -3.11797 -0.00060 -0.01768 3.09969 3.12552 -0.02035 0.02498 -3.12089 0.00397 3.13708 -3.10937 0.02374 0.00062 3.13372 -3.11655 0.01655 -0.01479 3.12899 3.13276 -0.00664 -0.01530 3.12939 3.13061 -0.00789 0.00887 3.14127 -3.12421 0.00819 0.00962 -3.14119 -3.12346 0.00892 -0.00353 -3.13593 3.13587 0.00347 -0.00237 -3.13475 3.13612 0.00374 0.00010 0.00004 0.00005 -0.00002 0.00000 0.00006 0.00002 -0.00008 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00004 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00007 0.00002 0.00005 -0.00004 -0.00002 0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00018 0.00003 0.00005 0.00004 -0.00002 -0.00015 0.00007 0.00005 -0.00003 0.00004 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 0.00002 0.00004 0.00003 0.00000 0.00000 0.00004 0.00000 0.00004 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00008 -0.00027 0.00005 0.00012 -0.00008 -0.00004 -0.00015 0.00003 0.00012 -0.00005 0.00007 -0.00004 -0.00012 0.00013 0.00001 -0.00014 0.00009 0.00004 -0.00007 0.00001 0.00006 -0.00012 -0.00006 -0.00009 0.00009 0.00021 -0.00003 0.00011 -0.00014 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00005 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00028 0.00030 0.00040 0.00056 0.00058 0.00068 -0.00011 -0.00014 -0.00004 -0.00008 -0.00013 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-0.00001 0.00004 -0.00003 0.00009 0.00000 -0.00009 0.00002 -0.00001 -0.00001 0.00031 0.00030 0.00075 0.00233 0.00232 0.00277 -0.00115 -0.00131 -0.00064 -0.00081 -0.00124 -0.00131 -0.00127 -0.00170 -0.00177 -0.00174 0.00005 -0.00014 -0.00019 0.00051 0.00032 0.00027 -0.00010 -0.00015 0.00006 0.00001 0.00309 0.00269 0.00294 0.00254 0.00125 0.00118 0.00114 0.00137 0.00130 0.00126 0.00135 0.00128 0.00124 0.00000 0.00002 0.00005 0.00007 0.00007 0.00025 0.00003 0.00021 -0.00048 -0.00099 -0.00009 -0.00059 0.00044 0.00045 0.00005 0.00006 -0.00010 0.00000 -0.00012 -0.00001 0.00000 -0.00009 0.00051 0.00042 -0.00007 -0.00010 -0.00024 -0.00028 0.00007 0.00003 0.00006 0.00002 0.00006 0.00012 -0.00004 0.00001 0.00012 0.00005 0.00022 0.00014 0.00002 -0.00004 0.00006 0.00000 -0.00016 -0.00009 -0.00012 -0.00005 2.80002 1.93740 1.93651 2.61310 2.88907 2.91182 2.83945 2.84111 2.93608 2.09659 2.08289 2.68903 2.68978 2.68871 2.68857 2.08236 2.09182 2.08878 2.08911 2.08841 2.66853 2.07128 2.66833 2.07142 2.66696 2.07105 2.66774 2.07104 2.67153 2.07115 2.67244 2.07134 2.67453 2.07124 2.67410 2.07127 2.07081 2.07085 1.98484 2.00195 1.95305 2.14373 2.13936 1.99994 2.13719 2.13980 2.00618 1.96461 1.93014 1.92066 1.89449 1.89414 1.85620 2.11776 2.10616 2.05860 2.11639 2.10648 2.05958 1.99166 1.87933 1.87090 1.92168 1.93779 1.85641 1.92323 1.96183 1.93386 1.87735 1.88430 1.88052 2.11430 2.07854 2.09001 2.11376 2.07752 2.09164 2.11223 2.07870 2.09224 2.11197 2.07810 2.09311 2.09777 2.08987 2.09551 2.09782 2.09030 2.09503 2.09965 2.08946 2.09407 2.09948 2.08959 2.09411 2.08352 2.10026 2.09937 2.08351 2.10017 2.09947 1.05184 -1.08692 -3.07817 -1.22737 2.91705 0.92581 2.95422 -0.18353 -0.20731 2.93813 -2.18302 1.97779 -0.06786 0.97705 -1.14532 3.09221 -2.21188 -0.09643 1.95477 0.91129 3.02673 -1.20525 -0.83439 2.34746 2.30363 -0.79771 -0.88472 2.29887 2.26044 -0.83914 3.08372 -1.10574 0.99942 -1.05696 1.03677 -3.14125 0.95349 3.04721 -1.13081 -3.12394 -0.01040 -0.02154 3.09200 3.12967 -0.01766 0.02699 -3.12034 -3.11845 -0.00159 -0.01777 3.09910 3.12596 -0.01990 0.02503 -3.12083 0.00387 3.13708 -3.10948 0.02373 0.00062 3.13363 -3.11604 0.01696 -0.01486 3.12889 3.13252 -0.00692 -0.01523 3.12942 3.13067 -0.00787 0.00894 3.14139 -3.12425 0.00820 0.00974 -3.14114 -3.12324 0.00906 -0.00351 -3.13597 3.13592 0.00347 -0.00253 -3.13483 3.13600 0.00370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000017 0.008293 0.002258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.943662e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 7 30 31 3 4 7 5 6 8 19 20 9 11 10 12 21 22 23 24 25 13 26 14 27 15 28 16 29 17 32 18 33 17 34 18 35 36 37 1.4814 1.0252 1.0247 1.3827 1.5288 1.5408 1.5025 1.5036 1.5537 1.1094 1.1022 1.4229 1.4234 1.4227 1.4227 1.1019 1.1069 1.1053 1.1055 1.1051 1.4121 1.0961 1.412 1.0962 1.4113 1.0959 1.4117 1.0959 1.4137 1.096 1.4142 1.0961 1.4153 1.0961 1.4151 1.0961 1.0958 1.0958 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 30 3 3 4 2 2 5 2 2 2 8 8 19 3 3 9 3 3 10 1 1 1 2 2 21 4 4 4 23 23 24 5 5 13 6 6 14 5 5 15 6 6 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 30 31 31 4 7 7 5 6 6 8 19 20 19 20 20 9 11 11 10 12 12 2 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 27 27 15 28 28 16 29 29 17 32 32 18 33 33 17 34 34 18 35 35 15 36 36 16 37 37 113.7621 114.7274 111.9378 122.8376 122.5725 114.5806 122.473 122.6064 114.9203 112.559 110.5852 110.0523 108.5479 108.5264 106.3524 121.3527 120.6637 117.9449 121.2611 120.6883 118.0077 114.1039 107.6941 107.1998 110.0998 111.0093 106.3777 110.1919 112.4061 110.7956 107.5673 107.9613 107.7506 121.1413 119.0901 119.7491 121.1094 119.0268 119.8493 121.0237 119.0984 119.8771 121.0054 119.0635 119.9307 120.1978 119.7367 120.0638 120.1958 119.7652 120.0372 120.3034 119.7136 119.9829 120.2923 119.7219 119.9856 119.3719 120.3362 120.2898 119.3751 120.3313 120.2916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 30 30 30 31 31 31 4 4 7 7 3 3 3 7 7 7 3 3 3 4 4 4 2 2 6 6 2 2 5 5 2 2 2 19 19 19 20 20 20 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 5 5 26 26 6 6 27 27 5 5 28 28 6 6 29 29 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 1 1 1 1 1 1 2 2 2 2 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 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 7 7 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 2 21 22 2 21 22 5 6 5 6 8 19 20 8 19 20 1 21 22 1 21 22 9 11 9 11 10 12 10 12 23 24 25 23 24 25 23 24 25 13 26 13 26 15 28 15 28 14 27 14 27 16 29 16 29 17 32 17 32 18 33 18 33 17 34 17 34 18 35 18 35 15 36 15 36 16 37 16 37 13 36 13 36 14 37 14 60.2482 -62.2934 -176.409 -70.4568 167.0016 52.886 169.3303 -10.4402 -11.8408 168.3887 -125.0069 113.3941 -3.8153 56.0784 -65.5206 177.27 -126.7344 -5.517 112.0107 52.1835 173.4009 -69.0713 -47.8017 134.5076 131.9852 -45.7056 -50.8678 131.5617 129.3456 -48.2249 176.6123 -63.4221 57.1971 -60.6376 59.328 -180.0528 54.5534 174.519 -64.8617 -178.9884 -0.5967 -1.2369 177.1548 179.3126 -1.0263 1.5449 -178.794 -178.6466 -0.0344 -1.0129 177.5992 179.0792 -1.166 1.4313 -178.8138 0.2276 179.7414 -178.1536 1.3602 0.0356 179.5488 -178.5652 0.948 -0.8475 179.2781 179.494 -0.3804 -0.8765 179.3008 179.3707 -0.4519 0.5084 179.9814 -179.0038 0.4692 0.5509 -179.9771 -178.9609 0.5111 -0.2022 -179.6754 179.672 0.1987 -0.1356 -179.6078 179.6866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1885999999999 AuxInfo=1/0/N:8,4,17,18,13,15,14,16,9,11,10,12,7,2,5,6,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37NC3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s2;s4;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s4;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.484028 0.000000 3.352887 1.362602 0.000000 3.304129 1.527468 2.543879 0.000000 3.601226 2.469767 1.483601 3.903736 0.000000 4.645931 2.470875 1.483505 2.951310 2.559561 0.000000 1.461358 1.525263 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6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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 H 1S|2S|20 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15942 0.83095 0.85150 0.75841 1.11476 1.03444 0.90871 0.41617 0.26537 0.14953 1.17448 0.81384 0.75241 0.40694 0.88330 0.90901 0.75485 -0.11570 -0.13510 0.24650 1.17428 0.81378 0.74078 0.51450 0.89535 0.92163 0.80736 -0.08915 0.01104 0.30219 1.17422 0.81414 0.72120 0.68558 0.89394 0.91299 0.88372 0.14081 0.17051 0.12092 1.17430 0.81373 0.75577 0.42100 0.88231 0.81469 0.93777 -0.07703 0.12219 -0.22147 1.17430 0.81373 0.75602 0.42303 0.88187 0.81529 0.93746 -0.07149 0.11675 -0.21944 1.17425 0.81413 0.72605 0.69720 0.90500 0.93434 0.82491 0.18217 0.25011 0.10059 1.17422 0.81432 0.72806 0.67319 0.91601 0.93008 0.87600 0.21329 0.23478 0.14165 1.17433 0.81394 0.75205 0.53056 0.89186 0.81145 0.93970 0.12533 0.19361 0.17642 1.17433 0.81394 0.75178 0.52976 0.89157 0.81232 0.93935 0.12789 0.19435 0.17699 1.17433 0.81395 0.75177 0.53184 0.89058 0.81494 0.93971 0.10824 0.20215 0.20399 1.17433 0.81393 0.75265 0.53043 0.88883 0.81374 0.94125 0.10109 0.19671 0.20520 1.17438 0.81409 0.75628 0.50810 0.88587 0.79628 0.94163 0.06344 0.18551 0.10896 1.17438 0.81409 0.75583 0.50759 0.88519 0.79866 0.94058 0.06579 0.18760 0.10820 1.17438 0.81408 0.75596 0.50938 0.88848 0.79679 0.93924 0.09513 0.18520 0.08062 1.17438 0.81408 0.75542 0.51132 0.88850 0.79833 0.93849 0.09681 0.18447 0.08300 1.17437 0.81413 0.75476 0.52121 0.89975 0.80911 0.91908 0.16865 0.21882 -0.03143 1.17437 0.81413 0.75450 0.52093 0.89882 0.81014 0.91909 0.17061 0.21935 -0.03097 0.51984 0.28312 0.51781 0.24634 0.51910 0.23261 0.52042 0.25441 0.51581 0.26229 0.51560 0.26877 0.51719 0.23864 0.51996 0.23485 0.52031 0.23806 0.52078 0.23797 0.52040 0.23285 0.51048 0.21783 0.51150 0.23918 0.52102 0.24703 0.52120 0.24756 0.52118 0.24629 0.52130 0.24596 0.52043 0.24650 0.52058 0.24694 -1.4009 -0.7489 0.1356 1.5943 -105.5457 -112.4766 -95.8042 -7.4765 -1.4349 -0.5850 -0.9369 -7.8677 8.8046 -7.4765 -1.4349 -0.5850 -9.5243 -24.3031 9.0924 -27.3532 -70.5266 -6.2955 3.5839 -16.0178 -3.0975 -7.0311 -3337.5178 -2187.6319 -731.9684 -56.0887 -36.6648 -90.4966 -9.3619 -21.0408 26.6265 -934.6829 -650.8634 -470.7413 -25.2073 -47.5146 4.5892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:8,4,17,18,13,15,14,16,9,11,10,12,7,2,5,6,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37NC3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s2;s4;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s4;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.536362 0.000000 3.663990 1.382749 0.000000 3.032221 1.528830 2.557729 0.000000 4.246640 2.529888 1.502482 3.945630 0.000000 4.874104 2.532479 1.503586 3.030955 2.534167 0.000000 1.481404 1.540836 2.565199 2.582884 3.030704 3.955748 0.000000 3.530249 2.563963 3.685790 1.553719 4.881846 4.275282 3.070507 0.000000 4.521320 3.137647 2.550881 4.559051 1.422945 3.718402 3.150397 5.100218 0.000000 5.119480 3.157540 2.550531 3.186489 3.701693 1.422742 4.575267 4.611910 4.986234 0.000000 5.170045 3.699744 2.542616 5.049819 1.423396 3.036022 4.179743 6.165270 2.439086 3.965724 0.000000 6.142372 3.686997 2.543289 4.157296 3.054124 1.422693 5.053096 5.145651 4.008899 2.439112 3.373413 0.000000 5.578827 4.505684 3.849940 5.958297 2.469218 4.886513 4.320910 6.472099 1.412093 6.146017 2.820795 4.984136 0.000000 6.493380 4.521678 3.849690 4.354347 4.872222 2.468572 5.973984 5.663263 6.154059 1.412002 4.935661 2.820847 7.235425 0.000000 6.112381 4.911705 3.842868 6.340203 2.467453 4.388955 5.117222 7.340137 2.818171 5.349731 1.411258 4.490271 2.442177 6.231144 0.000000 7.326454 4.904089 3.843812 5.104315 4.400864 2.466975 6.346135 6.100675 5.391914 2.818522 4.476789 1.411669 6.278728 2.442438 5.514482 0.000000 6.295293 5.245416 4.361376 6.731048 2.859045 5.165731 5.181930 7.478626 2.449637 6.304848 2.451592 5.194555 1.413692 7.276366 1.415285 6.340726 0.000000 7.483813 5.249639 4.361734 5.192425 5.163445 2.858363 6.742296 6.331845 6.330779 2.449944 5.159081 2.451625 7.300398 1.414165 6.311812 1.415069 7.300709 0.000000 2.780322 2.181951 3.241720 1.109441 4.598030 3.655229 2.896355 2.177510 5.317751 3.427416 5.549772 4.923695 6.673589 4.555276 6.857445 5.763668 7.348980 5.616272 0.000000 4.065024 2.169717 2.660563 1.102187 4.145982 2.548291 3.524815 2.171892 4.917730 2.540997 5.128783 3.528855 6.314718 3.497592 6.479589 4.265114 6.992125 4.258233 1.770375 0.000000 2.097882 2.180692 2.669232 3.520299 2.557787 4.151316 1.101933 4.107055 2.528370 4.905528 3.551291 5.146164 3.484839 6.303914 4.281596 6.492769 4.259928 6.992905 3.848259 4.337132 0.000000 2.095151 2.196009 3.243754 2.932231 3.631430 4.611473 1.106932 2.833582 3.360235 5.353483 4.916369 5.545362 4.483094 6.710482 5.740819 6.862079 5.566552 7.371786 3.400637 3.897555 1.768452 0.000000 4.346223 3.514672 4.565206 2.195755 5.861896 4.897750 4.102857 1.105326 6.158990 5.007000 7.094241 5.717172 7.541817 5.871414 8.322641 6.481947 8.524900 6.555511 2.519541 2.476722 5.164202 3.891339 0.000000 3.017609 2.882444 4.173838 2.223853 5.189295 5.031023 2.796441 1.105480 5.233994 5.398486 6.496104 5.982655 6.528454 6.553849 7.576844 7.038470 7.597624 7.294791 2.544347 3.109684 3.854790 2.342218 1.783660 0.000000 4.191685 2.809674 3.670490 2.203312 4.709040 4.245548 3.375748 1.105129 4.730573 4.859228 6.061962 4.846873 6.063967 5.855148 7.151704 5.838703 7.160079 6.289872 3.103603 2.552480 4.265912 2.944843 1.787857 1.785589 0.000000 4.289842 2.942539 2.756868 4.195151 2.177774 3.994233 2.836639 4.419315 1.096071 5.260949 3.432748 4.315653 2.175173 6.458880 3.913838 5.712885 3.440320 6.655187 5.041466 4.643891 2.489503 2.701211 5.486020 4.487600 3.934718 0.000000 4.457484 2.973703 2.754346 2.895761 3.967307 2.176974 4.213510 4.422718 5.242804 1.096162 4.267535 3.432301 6.429650 2.176246 5.659729 3.914418 6.611051 3.441518 2.793588 2.512120 4.617080 5.087472 4.797906 5.070333 4.903058 5.483652 0.000000 5.422570 3.930517 2.743202 5.094133 2.178157 2.794445 4.621402 6.390851 3.432957 3.385111 1.095934 3.226094 3.916693 4.214824 2.175687 4.092804 3.442994 4.527710 5.460461 5.034756 4.140407 5.486902 7.219710 6.811276 6.407697 4.339112 3.680507 0.000000 6.350961 3.905996 2.743095 4.580797 2.829504 2.177151 5.090578 5.356161 3.447829 3.432585 3.252932 1.095942 4.291570 3.916744 4.139263 2.176640 4.596581 3.443383 5.472743 4.109599 5.063243 5.435809 6.032834 6.115441 4.866833 3.736896 4.337827 3.433196 0.000000 1.025161 2.813913 3.714489 3.342996 4.285391 4.783351 2.114093 4.178993 4.812295 4.829266 4.964250 6.130001 5.813857 6.169748 5.935286 7.234044 6.314968 7.258327 2.890204 4.240905 2.456970 2.985848 4.918228 3.835150 4.898426 4.798609 4.042076 5.046878 6.457439 0.000000 1.024663 2.901142 4.196016 2.868560 5.002266 5.263163 2.124714 3.086638 5.274354 5.380887 6.007170 6.537675 6.414511 6.688896 7.025954 7.649108 7.209790 7.721239 2.444991 3.934633 2.985316 2.408819 3.725145 2.448366 3.917972 4.897973 4.674791 6.205623 6.805505 1.698759 0.000000 6.095845 5.208687 4.724475 6.604499 3.457126 5.813316 4.840914 6.899731 2.174983 7.110858 3.916704 5.853092 1.096002 8.211149 3.437961 7.149152 2.179941 8.235545 7.357170 7.025212 4.034954 4.774920 7.975888 6.857263 6.400874 2.499702 7.387709 5.012566 5.064128 6.457862 6.886715 0.000000 6.936272 5.232130 4.724376 4.890914 5.792857 3.456873 6.623777 6.212251 7.110966 2.175286 5.795430 3.916841 8.199396 1.096097 7.087236 3.438060 8.196713 2.180160 4.867208 4.058976 7.007043 7.405493 6.288412 7.075699 6.544833 7.412235 2.501788 4.980280 5.012691 6.515959 7.054777 9.192502 0.000000 6.942961 5.825237 4.715557 7.210165 3.455760 5.061379 6.064649 8.304095 3.914207 5.856982 2.174023 5.098600 3.437256 6.588411 1.096051 5.929308 2.180547 6.629951 7.651554 7.289484 5.220735 6.757191 9.256510 8.563486 8.160004 5.009834 6.166230 2.500469 4.840326 6.646762 7.873938 4.346905 7.368429 0.000000 8.282511 5.811969 4.716673 6.041861 5.080593 3.455331 7.213278 6.904921 5.910493 3.914565 5.095622 2.174489 6.653881 3.437583 5.944576 1.096059 6.678016 2.180388 6.770763 5.199262 7.308929 7.647378 7.271402 7.856147 6.512788 6.227871 5.010436 4.802980 2.501919 8.237824 8.616758 7.451146 4.346997 6.302699 0.000000 7.227350 6.319801 5.457169 7.812758 3.954849 6.227829 6.160744 8.518782 3.443996 7.352993 3.445058 6.171662 2.182696 8.274802 2.183635 7.247839 1.095805 8.236943 8.422254 8.085508 5.188906 6.491720 9.575824 8.594358 8.170569 4.346626 7.665061 4.348357 5.522642 7.242099 8.163371 2.516224 9.187231 2.515727 7.492554 0.000000 8.526929 6.324459 5.457544 6.173240 6.225207 3.954194 7.824409 7.265398 7.380641 3.444252 6.133596 3.445212 8.300853 2.183091 7.215376 2.183482 8.236276 1.095831 6.545883 5.189146 8.085528 8.447273 7.388119 8.260902 7.221348 7.712625 4.348030 5.449955 4.349045 8.273336 8.728703 9.230323 2.516239 7.437919 2.515603 9.128008 0.000000 0.4378303 0.3726072 0.2324554 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9839 LenP2D= 32218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.09D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -712.595889657598 -712.716923768986 -0.121034111387 -712.922167758848 -0.205243989863 -712.923961771421 -0.001794012573 -712.929505409019 -0.005543637597 -712.930459878620 -0.000954469601 -712.930502824727 -0.000042946107 -712.930509124646 -0.000006299919 -712.930684706675 -0.000175582029 -712.930685161874 -0.000000455199 -712.930685102927 0.000000058947 -712.930685278077 -0.000000175150 -712.930685286288 -0.000000008210 -712.930685286438 -0.000000000150 -712.930685286536 -0.000000000098 -712.930685286553 -0.000000000017 -712.930685287 16 7.102713875709e+02 -4.169634653108e+03 1.489407422932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340124. IVT= 164248 IEndB= 164248 NGot= 4160749568 MDV= 3875661065 LenX= 3875661065 LenY= 3875613100 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.51142881e-01 -2.94635943e-01 5.33593344e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7 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 0.004530694 0.006425635 0.009532812 -0.005096107 0.011073091 -0.003650449 -0.000257657 0.018008520 -0.001455758 0.003645947 -0.009834738 0.008872764 -0.034607702 0.016009498 0.001754050 0.034816832 0.016047370 -0.000758898 -0.001879232 -0.007065635 -0.014015387 -0.002176543 0.005797014 -0.005368757 0.009790429 -0.007781131 -0.020021650 -0.009952358 -0.007859305 0.019530179 0.012727230 -0.006935956 0.017681468 -0.012302371 -0.007736771 -0.018152585 0.005163930 -0.003314048 -0.012184237 -0.005396055 -0.003519565 0.012303277 0.007158567 -0.003924856 0.011181235 -0.006821475 -0.003740276 -0.010978806 0.011893189 -0.007094040 -0.000343862 -0.011961771 -0.006952843 0.000372731 0.003465892 0.007694030 0.002670289 -0.004822400 -0.005869576 0.002425500 0.004805237 -0.005375169 -0.001027724 -0.002536639 0.006807358 -0.001476537 -0.006027435 0.004645662 -0.000975499 0.004528669 0.003445450 -0.004737380 -0.001140881 -0.006550887 -0.002138608 -0.004898601 0.002895404 -0.002968813 0.004918645 0.002701784 0.003184246 -0.004912109 0.002064489 0.004416434 0.004690181 0.002665319 -0.003809650 0.007580576 -0.008537894 0.004290218 -0.004994015 0.010011293 0.005967102 0.002980082 -0.001727125 -0.005991864 -0.002968604 -0.001988456 0.005997474 0.003744378 -0.001823230 0.005521030 -0.003668095 -0.001776451 -0.005610644 0.005794115 -0.003389173 -0.000403073 -0.005814543 -0.003494792 0.000369372 0.034816832 0.008777767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -712.952425282076 -712.952462133647 -0.000036851571 -712.952461896218 0.000000237428 -712.952462292362 -0.000000396143 -712.952462318596 -0.000000026235 -712.952462325468 -0.000000006871 -712.952462325846 -0.000000000378 -712.952462325938 -0.000000000093 -712.952462325931 0.000000000008 -712.952462326 9 7.090659697898e+02 -4.113741670686e+03 1.462257312674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340124. IVT= 164248 IEndB= 164248 NGot= 4160749568 MDV= 3875661065 LenX= 3875661065 LenY= 3875613100 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= 23871 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 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 -13.970400 -9.915141 -9.913237 -9.912928 -9.906647 -9.905121 -9.904804 -9.904628 -9.904448 -9.904240 -9.904059 -9.903699 -9.902778 -9.902096 -9.901286 -9.900994 -9.893575 -9.886296 -0.799310 -0.782431 -0.769804 -0.730822 -0.693800 -0.673386 -0.671647 -0.668138 -0.642986 -0.596360 -0.570293 -0.543419 -0.541419 -0.535450 -0.520775 -0.478841 -0.463250 -0.449751 -0.436393 -0.416977 -0.412681 -0.401281 -0.395198 -0.392342 -0.384260 -0.376965 -0.370169 -0.369886 -0.363933 -0.349503 -0.331350 -0.327910 -0.321884 -0.315483 -0.312541 -0.305024 -0.299260 -0.295710 -0.290538 -0.279318 -0.241876 -0.228971 -0.223289 -0.221554 -0.187791 -0.173205 -0.057278 -0.042278 -0.039139 -0.029488 0.015810 0.054551 0.089841 0.093068 0.100226 0.104711 0.111020 0.118787 0.126556 0.129672 0.134166 0.136658 0.141004 0.142731 0.144822 0.152111 0.155878 0.161061 0.167204 0.176357 0.178495 0.182188 0.185983 0.198672 0.202763 0.210311 0.221933 0.222576 0.225706 0.229330 0.239516 0.245623 0.256015 0.266549 0.267036 0.279517 0.282804 0.290328 0.295314 0.303549 0.308793 0.313205 0.324012 0.329503 0.335930 0.342173 0.348074 0.352062 0.359095 0.370984 0.373835 0.376237 0.382405 0.384900 0.390275 0.401834 0.404061 0.408897 0.417439 0.421012 0.427366 0.433546 0.438778 0.442623 0.449874 0.462563 0.471612 0.475369 0.497219 0.503200 0.506851 0.509356 0.514007 0.534094 0.550798 0.564847 0.577342 0.578807 0.586924 0.600335 0.618312 0.628205 0.629427 0.633962 0.637336 0.650839 0.659691 0.677708 0.690684 0.711457 0.723532 0.731072 0.740557 0.800948 0.856628 0.872903 0.893952 0.902453 0.911412 0.922111 0.929270 0.940736 0.945021 0.953365 0.969501 0.985438 0.991581 1.000027 1.040051 1.044065 1.045825 1.088894 1.105442 1.114479 1.118005 1.125409 1.157743 1.173389 1.186634 1.192579 1.200839 1.238169 1.270974 1.272657 1.284475 1.299822 1.357816 1.370119 1.409588 1.449749 1.504102 1.507056 22.296226 22.422263 22.509770 22.557763 22.560875 22.583470 22.597451 22.609248 22.629176 22.663866 22.669458 22.680674 22.688393 22.692051 22.780114 22.782747 22.792742 31.482777 22.049568 15.958156 15.954075 15.954202 15.954080 15.955672 15.956015 15.955943 15.955894 15.955936 15.955748 15.955945 15.954327 15.954307 15.954412 15.954414 15.957216 15.957438 1.689016 1.520795 1.490465 1.542306 1.469682 1.595950 1.599459 1.640254 1.559632 1.554809 1.384829 1.457404 1.456043 1.503377 1.496612 1.181620 0.988922 1.118175 1.277211 1.211243 1.310002 1.243934 1.192583 1.317246 1.294964 1.276031 1.181329 1.185760 1.261792 1.223959 1.080515 1.232368 1.012589 1.060143 1.310355 1.327296 1.324845 1.285702 1.287201 1.457063 1.206616 1.132676 1.166403 1.154815 1.307682 1.667964 1.450301 1.376867 1.373244 1.424139 1.582140 1.119269 1.163847 1.565392 1.214937 1.474271 1.241745 1.197186 1.109106 1.084812 1.120414 1.154445 1.179361 1.165086 1.126870 1.260045 1.191942 1.176449 1.216263 1.174854 1.274572 1.225976 1.381250 1.222184 1.291257 1.266074 1.234845 1.328920 1.394719 1.196138 1.097784 1.276237 1.131856 1.217035 1.258279 1.360547 1.456597 1.491832 1.495104 1.397287 2.115597 1.476300 1.430609 1.546035 1.841397 1.558280 1.534953 1.508342 1.853166 1.659880 1.569869 1.486769 1.667918 1.729211 1.982849 1.677372 1.518473 1.722041 1.793057 1.825012 2.306729 2.140461 2.041435 1.704789 2.240308 2.202418 2.099629 1.923901 2.001984 1.978651 1.945159 1.945881 1.982308 2.480613 2.081953 2.259933 2.495161 1.982792 1.900915 2.011410 2.016470 2.918574 2.988401 2.096775 1.772886 2.107039 2.297526 1.974813 2.359083 2.121476 2.750321 2.634461 2.265700 2.293703 2.533389 2.569645 2.785590 2.905573 2.912743 2.921537 2.910608 3.001480 2.746238 2.952210 2.946152 2.844297 2.679810 2.937081 3.102421 3.087182 3.075411 2.815696 2.619417 2.636105 2.648858 2.701232 2.791150 2.615574 2.825090 2.773548 2.777768 2.689122 2.817999 2.867090 2.858357 2.776192 2.803217 2.755275 2.847580 3.236380 2.920694 2.938404 57.410166 57.405467 57.413001 57.406679 57.405763 57.407628 57.403406 57.399548 57.384366 57.392705 57.394740 57.395438 57.398446 57.403520 57.376034 57.383371 57.405656 80.072792 7.090659697898D+02 PT4863.400S Sat Jun 3 19:43:18 2017 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 N 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 -0.489249 0.309465 -0.091776 -0.518033 0.376732 0.372484 -0.608732 -0.701587 -0.409262 -0.412298 -0.431491 -0.418161 -0.234551 -0.237906 -0.239268 -0.244796 -0.248470 -0.250985 0.197040 0.235846 0.248284 0.225169 0.221902 0.215634 0.244170 0.245188 0.241631 0.241249 0.246748 0.271692 0.249319 0.231950 0.231248 0.232530 0.232735 0.233072 0.232475 0.00000 -9.90512 -9.90480 -9.90463 -9.90445 -9.90424 -9.90406 -9.90370 -9.90278 -9.90210 -9.90129 -9.90099 -9.89358 -9.88630 -0.79931 -0.78243 -0.76980 -0.73082 -0.69380 -0.67339 -0.67165 -0.66814 -0.64299 -0.59636 -0.57029 -0.54342 -0.54142 -0.53545 -0.52078 -0.47884 -0.46325 -0.44975 -0.43639 -0.41698 -0.41268 -0.40128 -0.39520 -0.39234 -0.38426 -0.37696 -0.37017 -0.36989 -0.36393 -0.34950 -0.33135 -0.32791 -0.32188 -0.31548 -0.31254 -0.30502 -0.29926 -0.29571 -0.29054 -0.27932 -0.24188 -0.22897 -0.22329 -0.22155 -0.18779 -0.17321 -0.05728 -0.04228 -0.03914 -0.02949 0.01581 0.05455 0.08984 0.09307 0.10023 0.10471 0.11102 0.11879 0.12656 0.12967 0.13417 0.13666 0.14100 0.14273 0.14482 0.15211 0.15588 0.16106 0.16720 0.17636 0.17849 0.18219 0.18598 0.19867 0.20276 0.21031 0.22193 0.22258 0.22571 0.22933 0.23952 0.24562 0.25601 0.26655 0.26704 0.27952 0.28280 0.29033 0.29531 0.30355 0.30879 0.31321 0.32401 0.32950 0.33593 0.34217 0.34807 0.35206 0.35910 0.37098 0.37383 0.37624 0.38241 0.38490 0.39027 0.40183 0.40406 0.40890 0.41744 0.42101 0.42737 0.43355 0.43878 0.44262 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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 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 H 1S|2S|20 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15932 0.83116 0.83560 0.75030 1.18024 0.96964 0.92212 0.52191 0.21716 0.15542 1.17449 0.81384 0.74815 0.47446 0.88039 0.90973 0.74362 -0.12969 -0.12918 0.24792 1.17435 0.81382 0.74374 0.47727 0.87169 0.91655 0.80886 -0.07385 -0.06388 0.26402 1.17425 0.81418 0.71905 0.67942 0.89242 0.89870 0.88249 0.17863 0.15857 0.12240 1.17438 0.81381 0.74924 0.48992 0.86744 0.86038 0.86213 -0.01582 0.00611 -0.09526 1.17438 0.81381 0.74956 0.49232 0.86331 0.85742 0.86817 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AuxInfo=1/0/N:8,4,17,18,13,15,14,16,9,11,10,12,7,2,5,6,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37NC3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s2;s4;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s4;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000068840 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:8,4,17,18,13,15,14,16,9,11,10,12,7,2,5,6,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37NC3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s2;s4;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s4;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7384.inp" -scrdir="/scratch/" chk=000068840-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000068840 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000265 0.000091 0.067588 0.028424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.436527e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1229.4659127979 218 508 218 64 64 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 37 37 37 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 0 218.1885999999999 AuxInfo=1/0/N:8,4,17,18,13,15,14,16,9,11,10,12,7,2,5,6,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37NC3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s2;s4;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s4;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.536362 0.000000 3.663990 1.382748 0.000000 3.032222 1.528830 2.557728 0.000000 4.246640 2.529887 1.502482 3.945630 0.000000 4.874104 2.532479 1.503586 3.030954 2.534167 0.000000 1.481405 1.540836 2.565198 2.582884 3.030704 3.955748 0.000000 3.530250 2.563964 3.685790 1.553719 4.881845 4.275282 3.070507 0.000000 4.521320 3.137647 2.550881 4.559051 1.422946 3.718402 3.150397 5.100218 0.000000 5.119481 3.157540 2.550531 3.186489 3.701693 1.422742 4.575267 4.611910 4.986234 0.000000 5.170045 3.699743 2.542616 5.049818 1.423396 3.036022 4.179742 6.165269 2.439085 3.965724 0.000000 6.142372 3.686997 2.543289 4.157296 3.054124 1.422694 5.053096 5.145651 4.008899 2.439113 3.373413 0.000000 5.578827 4.505683 3.849940 5.958297 2.469219 4.886514 4.320910 6.472099 1.412094 6.146018 2.820795 4.984136 0.000000 6.493381 4.521679 3.849690 4.354347 4.872222 2.468573 5.973984 5.663263 6.154059 1.412002 4.935662 2.820847 7.235426 0.000000 6.112381 4.911704 3.842868 6.340202 2.467453 4.388955 5.117221 7.340137 2.818171 5.349731 1.411257 4.490270 2.442177 6.231144 0.000000 7.326455 4.904089 3.843812 5.104315 4.400863 2.466975 6.346135 6.100675 5.391914 2.818522 4.476789 1.411669 6.278729 2.442438 5.514481 0.000000 6.295292 5.245415 4.361376 6.731048 2.859046 5.165731 5.181929 7.478625 2.449636 6.304848 2.451591 5.194554 1.413692 7.276366 1.415285 6.340726 0.000000 7.483814 5.249640 4.361734 5.192425 5.163445 2.858364 6.742297 6.331846 6.330779 2.449944 5.159082 2.451625 7.300399 1.414165 6.311812 1.415070 7.300709 0.000000 2.780322 2.181951 3.241719 1.109440 4.598030 3.655229 2.896355 2.177509 5.317751 3.427417 5.549771 4.923695 6.673589 4.555276 6.857445 5.763668 7.348980 5.616272 0.000000 4.065025 2.169718 2.660563 1.102187 4.145982 2.548291 3.524815 2.171892 4.917730 2.540997 5.128783 3.528855 6.314718 3.497592 6.479589 4.265113 6.992124 4.258233 1.770375 0.000000 2.097882 2.180692 2.669232 3.520299 2.557787 4.151316 1.101933 4.107055 2.528371 4.905529 3.551290 5.146165 3.484840 6.303914 4.281596 6.492770 4.259928 6.992906 3.848259 4.337133 0.000000 2.095150 2.196009 3.243754 2.932231 3.631429 4.611472 1.106932 2.833582 3.360236 5.353484 4.916368 5.545362 4.483094 6.710482 5.740818 6.862079 5.566552 7.371786 3.400637 3.897556 1.768453 0.000000 4.346223 3.514672 4.565205 2.195755 5.861895 4.897749 4.102857 1.105326 6.158990 5.006999 7.094241 5.717172 7.541817 5.871414 8.322640 6.481947 8.524899 6.555511 2.519541 2.476721 5.164203 3.891339 0.000000 3.017609 2.882445 4.173838 2.223853 5.189295 5.031023 2.796442 1.105480 5.233995 5.398486 6.496104 5.982655 6.528454 6.553849 7.576843 7.038470 7.597624 7.294792 2.544347 3.109684 3.854791 2.342218 1.783660 0.000000 4.191685 2.809674 3.670489 2.203312 4.709039 4.245548 3.375748 1.105129 4.730572 4.859228 6.061961 4.846873 6.063967 5.855148 7.151704 5.838703 7.160078 6.289872 3.103603 2.552480 4.265913 2.944843 1.787858 1.785588 0.000000 4.289841 2.942538 2.756867 4.195151 2.177774 3.994233 2.836638 4.419314 1.096071 5.260949 3.432747 4.315653 2.175174 6.458880 3.913837 5.712885 3.440320 6.655187 5.041465 4.643891 2.489503 2.701211 5.486020 4.487600 3.934718 0.000000 4.457485 2.973704 2.754346 2.895760 3.967307 2.176973 4.213510 4.422718 5.242804 1.096162 4.267535 3.432301 6.429651 2.176247 5.659729 3.914418 6.611051 3.441519 2.793588 2.512120 4.617080 5.087472 4.797905 5.070333 4.903057 5.483652 0.000000 5.422571 3.930517 2.743202 5.094132 2.178157 2.794446 4.621401 6.390851 3.432957 3.385111 1.095935 3.226095 3.916693 4.214824 2.175687 4.092805 3.442994 4.527711 5.460461 5.034756 4.140406 5.486901 7.219709 6.811276 6.407697 4.339112 3.680507 0.000000 6.350961 3.905995 2.743094 4.580797 2.829503 2.177150 5.090577 5.356160 3.447828 3.432584 3.252932 1.095941 4.291571 3.916743 4.139262 2.176640 4.596581 3.443382 5.472743 4.109598 5.063243 5.435808 6.032834 6.115440 4.866832 3.736896 4.337827 3.433196 0.000000 1.025162 2.813913 3.714489 3.342997 4.285390 4.783351 2.114093 4.178993 4.812295 4.829266 4.964250 6.130001 5.813857 6.169749 5.935286 7.234044 6.314968 7.258327 2.890205 4.240905 2.456970 2.985847 4.918229 3.835150 4.898426 4.798609 4.042076 5.046878 6.457438 0.000000 1.024663 2.901142 4.196016 2.868560 5.002266 5.263162 2.124714 3.086638 5.274354 5.380887 6.007170 6.537675 6.414511 6.688896 7.025954 7.649108 7.209789 7.721239 2.444991 3.934634 2.985316 2.408819 3.725144 2.448367 3.917972 4.897973 4.674791 6.205622 6.805504 1.698759 0.000000 6.095844 5.208687 4.724475 6.604499 3.457126 5.813316 4.840914 6.899730 2.174982 7.110858 3.916703 5.853092 1.096002 8.211149 3.437961 7.149152 2.179941 8.235546 7.357170 7.025212 4.034954 4.774919 7.975887 6.857262 6.400874 2.499701 7.387709 5.012566 5.064128 6.457862 6.886715 0.000000 6.936273 5.232131 4.724376 4.890914 5.792857 3.456873 6.623777 6.212251 7.110966 2.175286 5.795430 3.916841 8.199397 1.096098 7.087236 3.438060 8.196712 2.180161 4.867208 4.058976 7.007043 7.405493 6.288412 7.075699 6.544833 7.412235 2.501788 4.980280 5.012690 6.515959 7.054776 9.192502 0.000000 6.942962 5.825237 4.715558 7.210166 3.455761 5.061379 6.064649 8.304096 3.914208 5.856983 2.174023 5.098600 3.437256 6.588412 1.096052 5.929309 2.180547 6.629952 7.651554 7.289485 5.220735 6.757191 9.256510 8.563487 8.160004 5.009834 6.166231 2.500470 4.840327 6.646763 7.873938 4.346906 7.368430 0.000000 8.282512 5.811969 4.716674 6.041861 5.080593 3.455331 7.213278 6.904921 5.910493 3.914565 5.095622 2.174489 6.653882 3.437583 5.944576 1.096059 6.678016 2.180388 6.770763 5.199262 7.308929 7.647378 7.271402 7.856147 6.512788 6.227872 5.010436 4.802980 2.501920 8.237824 8.616758 7.451146 4.346997 6.302700 0.000000 7.227350 6.319800 5.457169 7.812758 3.954850 6.227829 6.160743 8.518781 3.443996 7.352994 3.445057 6.171661 2.182696 8.274802 2.183636 7.247839 1.095806 8.236944 8.422254 8.085508 5.188906 6.491720 9.575824 8.594358 8.170569 4.346626 7.665061 4.348358 5.522642 7.242099 8.163370 2.516225 9.187231 2.515727 7.492554 0.000000 8.526930 6.324459 5.457545 6.173240 6.225206 3.954194 7.824410 7.265398 7.380641 3.444252 6.133597 3.445212 8.300853 2.183091 7.215376 2.183481 8.236276 1.095831 6.545884 5.189146 8.085529 8.447273 7.388119 8.260902 7.221348 7.712625 4.348030 5.449955 4.349045 8.273337 8.728703 9.230323 2.516240 7.437919 2.515602 9.128008 0.000000 C17H19N 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 0 218.1885999999999 AuxInfo=1/0/N:8,4,17,18,13,15,14,16,9,11,10,12,7,2,5,6,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37NC3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s2;s4;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s4;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4378303 0.3726072 0.2324554 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= 10731 NPrTT= 54391 LenC2= 9839 LenP2D= 32218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.09D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -712.652587750429 -712.759876724369 -0.107288973939 -712.939553647262 -0.179676922893 -712.941346657812 -0.001793010550 -712.950660109806 -0.009313451994 -712.952240265880 -0.001580156074 -712.952273606810 -0.000033340930 -712.952281990076 -0.000008383265 -712.952388929826 -0.000106939751 -712.952389710034 -0.000000780207 -712.952389411180 0.000000298854 -712.952389916113 -0.000000504933 -712.952389929252 -0.000000013139 -712.952389930178 -0.000000000926 -712.952389930400 -0.000000000221 -712.952389930413 -0.000000000014 -712.952389930 16 7.090661763546e+02 -4.113741842097e+03 1.462257363014e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186696. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.86D-15 1.00D-09 XBig12= 4.81D+02 1.33D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.86D-15 1.00D-09 XBig12= 1.20D+02 2.21D+00. 111 vectors produced by pass 2 Test12= 9.86D-15 1.00D-09 XBig12= 4.57D-01 6.15D-02. 111 vectors produced by pass 3 Test12= 9.86D-15 1.00D-09 XBig12= 1.74D-04 9.42D-04. 62 vectors produced by pass 4 Test12= 9.86D-15 1.00D-09 XBig12= 2.41D-08 1.01D-05. 7 vectors produced by pass 5 Test12= 9.86D-15 1.00D-09 XBig12= 2.62D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 9.86D-15 1.00D-09 XBig12= 1.17D-15 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 515 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.474 -0.544 220.650 -15.776 -1.106 139.412 389.734 -4.527 412.515 -54.038 -6.150 272.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3015.100S Sat Jun 3 19:56:11 2017 -13.97039 -9.91513 -9.91324 -9.91292 -9.90664 -9.90514 -9.90482 -9.90460 -9.90445 -9.90425 -9.90407 -9.90370 -9.90279 -9.90210 -9.90129 -9.90099 -9.89356 -9.88629 -0.79930 -0.78245 -0.76983 -0.73082 -0.69379 -0.67338 -0.67164 -0.66814 -0.64298 -0.59636 -0.57029 -0.54342 -0.54142 -0.53545 -0.52078 -0.47886 -0.46328 -0.44974 -0.43640 -0.41697 -0.41268 -0.40128 -0.39520 -0.39234 -0.38425 -0.37696 -0.37017 -0.36988 -0.36393 -0.34950 -0.33135 -0.32790 -0.32188 -0.31548 -0.31254 -0.30502 -0.29926 -0.29571 -0.29054 -0.27932 -0.24187 -0.22897 -0.22329 -0.22156 -0.18779 -0.17320 -0.05728 -0.04228 -0.03914 -0.02949 0.01581 0.05455 0.08983 0.09307 0.10023 0.10471 0.11102 0.11880 0.12656 0.12968 0.13416 0.13666 0.14101 0.14273 0.14484 0.15212 0.15589 0.16107 0.16721 0.17636 0.17852 0.18221 0.18599 0.19869 0.20277 0.21033 0.22195 0.22258 0.22571 0.22934 0.23952 0.24563 0.25603 0.26658 0.26705 0.27954 0.28284 0.29035 0.29534 0.30355 0.30879 0.31321 0.32403 0.32952 0.33594 0.34214 0.34805 0.35207 0.35909 0.37098 0.37383 0.37620 0.38242 0.38488 0.39028 0.40184 0.40404 0.40889 0.41740 0.42103 0.42736 0.43354 0.43877 0.44261 0.44989 0.46258 0.47163 0.47538 0.49723 0.50322 0.50687 0.50935 0.51404 0.53412 0.55082 0.56486 0.57736 0.57884 0.58696 0.60034 0.61833 0.62822 0.62944 0.63401 0.63739 0.65086 0.65969 0.67775 0.69062 0.71146 0.72354 0.73109 0.74058 0.80093 0.85666 0.87292 0.89396 0.90247 0.91147 0.92212 0.92927 0.94075 0.94502 0.95338 0.96951 0.98545 0.99158 1.00003 1.04009 1.04407 1.04583 1.08894 1.10543 1.11448 1.11800 1.12540 1.15774 1.17338 1.18662 1.19258 1.20086 1.23819 1.27099 1.27269 1.28450 1.29984 1.35784 1.37014 1.40962 1.44980 1.50411 1.50707 22.29622 22.42225 22.50977 22.55776 22.56087 22.58348 22.59744 22.60925 22.62918 22.66387 22.66946 22.68068 22.68839 22.69205 22.78011 22.78274 22.79276 31.48278 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 N 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 -0.542982 0.265769 0.068136 -0.519794 0.287725 0.284618 -0.581172 -0.716146 -0.402699 -0.402600 -0.402404 -0.400417 -0.236906 -0.239655 -0.225085 -0.225066 -0.248864 -0.249447 0.199516 0.254815 0.265419 0.220393 0.221741 0.216499 0.227732 0.246935 0.245613 0.249217 0.248852 0.265389 0.268831 0.225966 0.225071 0.224477 0.224554 0.228123 0.227848 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 N C C C C C C C C C C C C C C C C C -0.008762 0.265769 0.068136 -0.065463 0.287725 0.284618 -0.095361 -0.050174 -0.155764 -0.156987 -0.153187 -0.151565 -0.010940 -0.014584 -0.000608 -0.000511 -0.020742 -0.021599 0.00000 4.96944118e-01 -4.35763514e-02 2.98482928e-02 2.25473793e+02 -5.44047038e-01 2.20650218e+02 -1.57763870e+01 -1.10566611e+00 1.39412029e+02 -17.7254 -10.3342 -5.6683 -0.0007 0.0002 0.0008 29.7294 44.6709 59.1919 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8113 44.3455 59.0127 63.6696 70.6516 92.0168 95.3687 141.5913 205.9677 235.6893 239.0829 252.5914 277.2439 292.2650 303.4720 319.4202 344.0247 406.0460 409.0066 451.3186 493.0586 518.7083 553.7003 610.3605 614.3598 616.5585 626.4834 665.6438 689.9847 707.0819 707.6575 761.2596 776.4250 789.4287 824.9732 855.0538 858.1123 888.2568 894.2550 928.7395 931.6239 978.1894 979.6463 980.7549 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1.0532 1.0527 1.7517 1.2957 1.2596 3.0636 1.2905 2.9730 1.3760 1.4266 1.3542 1.2715 1.2211 6.5478 6.9554 1.2085 2.2708 2.2647 1.0712 1.0858 1.0665 2.0883 2.3681 1.0642 5.9478 5.9180 8.1167 6.0826 6.0997 1.0933 1.0672 1.0357 1.0648 1.0945 1.0968 1.0986 1.0987 1.0843 1.0843 1.0872 1.0874 1.0921 1.0921 1.0964 1.0965 1.1016 1.1015 1.0443 1.0979 0.0015 0.0043 0.0067 0.0096 0.0119 0.0161 0.0156 0.0362 0.0330 0.1346 0.1328 0.0513 0.1428 0.1585 0.1234 0.1578 0.1827 0.2776 0.2833 0.4837 0.4349 0.3539 0.3816 0.8447 1.0799 1.3047 0.9834 1.0084 1.0749 0.4957 0.4880 0.7091 0.6025 0.5986 0.8375 0.5375 0.5403 0.7994 1.6040 0.7485 0.7892 0.7869 0.8060 1.0947 3.3091 3.2142 0.7748 0.7714 1.4709 1.2558 1.4852 1.2306 1.5700 1.0999 1.4020 1.1051 0.8504 0.8505 1.4491 1.0772 1.0495 2.6234 1.2113 2.9113 1.3902 1.4520 1.3952 1.3154 1.3043 7.2287 7.7323 1.3585 2.7413 2.7352 1.3373 1.3755 1.3683 2.6817 3.0619 1.3840 8.7335 8.6955 12.2471 9.2367 9.2933 1.7261 5.5481 5.4094 5.6260 6.0225 6.1023 6.1310 6.1494 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