Gaussian 09 GINC-KIMIK2064 CBGUSER 000035444 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:20,15,18,19,11,12,16,17,8,9,14,10,4,6,13,5,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,20.1/rA:37OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s3;s5;s5;s7;s8;s9;;s10s13;s11s12;s13;s13;s16;s17;s18s19;s4;s4;s6;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26899.inp" -scrdir="/scratch/" chk=000035444.chk nprocshared=4 mem=3GB #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 000035444 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 6 34 7 4 5 7 6 21 22 8 9 23 24 10 11 25 12 26 14 27 15 28 15 29 14 16 17 30 31 18 32 19 33 20 35 20 36 37 1.4216 0.9724 1.2311 1.4726 1.4525 1.4093 1.5204 1.0942 1.0946 1.3672 1.3673 1.0944 1.0926 1.4945 1.3949 1.0845 1.3949 1.083 1.3411 1.0809 1.3948 1.0861 1.3948 1.0862 1.4733 1.3856 1.3856 1.0877 1.0861 1.395 1.0853 1.3949 1.0867 1.3946 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 3 6 6 21 3 3 8 1 1 1 4 4 23 2 2 3 5 5 11 5 5 12 7 7 14 8 8 15 9 9 15 14 14 16 10 10 13 11 11 12 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 34 5 7 7 6 21 22 21 22 22 8 9 9 4 23 24 23 24 24 3 10 10 11 25 25 12 26 26 14 27 27 15 28 28 15 29 29 16 17 17 13 30 30 12 31 31 18 32 32 19 33 33 20 35 35 20 36 36 19 37 37 107.4239 119.2557 121.4893 119.255 110.6772 110.3269 109.4065 109.6906 111.4734 105.1319 117.9173 117.9332 124.1494 108.7418 107.756 108.5963 109.7447 114.3078 107.4978 125.6838 118.8564 115.4574 117.9317 123.8346 118.1917 117.914 124.4166 117.6547 119.7283 117.4555 122.744 119.9933 120.0284 119.9763 120.0065 120.0321 119.9608 119.3233 119.3318 121.3449 124.5833 120.0977 115.3177 120.005 119.9939 120.0011 119.3242 123.233 117.4279 119.3239 121.5456 119.1304 120.0014 120.0358 119.962 120.0012 120.0178 119.981 120.0043 119.9954 120.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 3 21 21 21 22 22 22 3 3 9 9 3 3 8 8 2 2 3 3 5 5 25 25 5 5 26 26 7 7 27 27 8 8 28 28 9 9 29 29 16 16 17 17 14 14 17 17 14 14 16 16 13 13 32 32 13 13 33 33 16 16 35 35 17 17 36 36 1 1 1 3 3 3 3 3 3 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 23 24 6 21 22 6 21 22 8 9 8 9 2 10 2 10 1 23 24 1 23 24 1 23 24 11 25 11 25 12 26 12 26 14 27 14 27 15 28 15 28 15 29 15 29 13 30 13 30 12 31 12 31 11 31 11 31 10 30 10 30 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 37 65.885 -175.2179 -59.0603 -60.0024 178.4056 63.2138 120.0036 -1.5884 -116.7801 150.0082 -30.0304 -29.9977 149.9637 149.9951 -30.5655 -29.9989 149.4405 -60.736 -178.3777 60.782 61.23 -56.4116 -177.252 177.2517 59.61 -61.2303 179.9868 -2.4164 0.028 177.6248 -179.9733 -1.4054 -0.0145 178.5534 -27.5583 149.4382 152.9616 -30.0419 -0.0265 179.4668 -177.7617 1.7316 -0.0004 179.7201 -178.6667 1.0539 178.446 -1.1281 1.6149 -177.9592 0.0131 179.9452 -179.4805 0.4516 0.0007 -179.9314 -179.7201 0.3478 19.9937 -160.414 -160.0032 19.5891 -179.9935 1.4471 0.0033 -178.5561 179.9884 0.0898 -0.0084 -179.907 0.0037 -179.6831 178.6462 -1.0407 0.0064 -179.9938 179.9075 -0.0927 -0.0056 -179.922 179.6815 -0.2349 0.0005 179.9169 -179.9993 -0.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 222 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= 11935 NPrTT= 61197 LenC2= 10216 LenP2D= 32806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.06D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00365 0.00423 0.00622 0.01001 0.01215 0.01382 0.01903 0.01928 0.02002 0.02119 0.02151 0.02156 0.02157 0.02157 0.02158 0.02159 0.02163 0.02180 0.02182 0.02200 0.02218 0.02237 0.02244 0.02337 0.02356 0.02439 0.02765 0.02880 0.04741 0.04891 0.05083 0.05539 0.05894 0.09629 0.11645 0.12840 0.13926 0.14964 0.15055 0.15980 0.16000 0.16000 0.16000 0.16002 0.16003 0.16011 0.16017 0.16046 0.16144 0.16329 0.20909 0.21582 0.21873 0.22001 0.22014 0.22028 0.22131 0.22713 0.23519 0.23646 0.24663 0.24786 0.25497 0.26536 0.31132 0.32694 0.34120 0.34317 0.34486 0.34539 0.34882 0.35046 0.35179 0.35215 0.35261 0.35265 0.35269 0.35274 0.35276 0.35352 0.35392 0.35429 0.35669 0.35856 0.37898 0.41789 0.42361 0.42470 0.42972 0.43456 0.44937 0.46310 0.46470 0.46506 0.46963 0.47945 0.48282 0.49529 0.51256 0.53011 0.54715 0.57045 0.58960 0.88001 RFO step: Lambda=-1.28519000D-08. 1 2 3 0.00178238 0.00000182 0.00000000 0.00000109 0.00000013 0.00000013 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 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 2.77944 1.87381 2.40199 2.81031 2.73093 2.70163 2.91315 2.07816 2.08958 2.69244 2.68798 2.08400 2.09446 2.81866 2.66189 2.06071 2.66893 2.06599 2.58718 2.06907 2.67314 2.07062 2.66615 2.07078 2.77642 2.69633 2.69308 2.07891 2.06936 2.66039 2.07061 2.66511 2.07286 2.67855 2.07052 2.67206 2.07013 2.07037 1.89123 2.06354 2.08932 2.12243 1.97202 1.89135 1.91899 1.90839 1.92229 1.84626 2.10892 2.10889 2.06423 1.94602 1.83246 1.93512 1.91349 1.93488 1.89861 2.12590 2.12245 2.03423 2.10187 2.09266 2.08833 2.10812 2.11431 2.06068 2.08846 2.07433 2.11778 2.11314 2.07543 2.09461 2.10634 2.07888 2.09796 2.15099 2.06852 2.06367 2.21829 2.02834 2.03651 2.07265 2.10546 2.10508 2.10607 2.09429 2.08280 2.11339 2.07706 2.09273 2.10119 2.09041 2.09158 2.09396 2.09320 2.09602 2.08808 2.09668 2.09842 1.18700 -3.02546 -0.97795 -1.29695 2.86865 0.85845 1.97718 -0.14040 -2.15061 2.78401 -0.30542 -0.49277 2.70099 2.74335 -0.43528 -0.26111 2.84345 -1.10389 -3.12553 1.06120 1.00403 -1.01760 -3.11407 3.02572 1.00409 -1.09238 -3.09455 0.07423 -0.00381 -3.11822 3.09584 -0.05874 0.00510 3.13371 -0.24832 2.81665 2.93023 -0.28798 0.00045 -3.13880 3.11493 -0.02432 -0.00305 3.13716 -3.13205 0.00816 3.07765 -0.05363 0.01463 -3.11665 0.00169 -3.13888 3.14092 0.00035 -0.00040 3.14017 -3.14060 -0.00003 -0.04537 3.08587 3.10073 -0.05121 -3.14008 -0.00615 -0.00299 3.13094 3.14151 -0.00053 0.00420 -3.13784 -0.00012 3.13873 -3.13411 0.00474 -0.00228 3.14077 3.13977 -0.00037 0.00212 3.14140 -3.13672 0.00256 -0.00093 -3.14021 3.13920 -0.00007 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00001 0.00000 0.00004 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-0.00026 -0.00022 0.00000 0.00004 -0.00006 -0.00003 0.00007 0.00015 0.00012 0.00020 0.00027 0.00017 0.00017 0.00007 -0.00004 0.00002 -0.00007 -0.00001 -0.00008 0.00000 -0.00016 -0.00008 -0.00002 0.00000 0.00008 0.00010 0.00008 0.00007 0.00002 0.00001 -0.00002 -0.00001 -0.00010 -0.00009 0.00062 0.00060 0.00052 0.00051 -0.00007 -0.00004 0.00002 0.00005 0.00004 0.00005 -0.00005 -0.00004 0.00000 0.00002 -0.00003 -0.00001 0.00005 0.00003 0.00004 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00002 -0.00006 -0.00001 0.00001 -0.00007 0.00001 -0.00006 0.00000 0.00000 0.00002 0.00000 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00007 0.00008 -0.00004 0.00005 -0.00002 -0.00003 -0.00005 0.00006 -0.00004 -0.00002 0.00005 0.00000 0.00001 -0.00004 -0.00001 -0.00001 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0.00247 0.00266 0.00279 0.00014 0.00028 -0.00019 -0.00006 -0.00031 -0.00027 -0.00018 -0.00020 -0.00016 -0.00007 -0.00038 -0.00034 -0.00025 0.00000 0.00006 -0.00012 -0.00006 0.00006 0.00023 0.00017 0.00034 0.00009 0.00001 -0.00005 -0.00013 -0.00005 0.00004 -0.00011 -0.00002 -0.00005 0.00002 -0.00022 -0.00015 -0.00006 0.00001 0.00001 0.00008 0.00017 0.00010 0.00008 0.00001 -0.00012 -0.00005 -0.00019 -0.00012 0.00037 0.00031 0.00033 0.00027 -0.00009 -0.00009 -0.00005 -0.00005 0.00006 0.00007 0.00002 0.00002 0.00004 0.00004 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 -0.00003 -0.00006 -0.00003 -0.00006 2.77940 1.87381 2.40200 2.81029 2.73095 2.70162 2.91313 2.07816 2.08960 2.69250 2.68810 2.08402 2.09447 2.81869 2.66192 2.06067 2.66892 2.06597 2.58719 2.06906 2.67312 2.07063 2.66614 2.07079 2.77648 2.69635 2.69308 2.07891 2.06936 2.66041 2.07061 2.66512 2.07287 2.67855 2.07053 2.67207 2.07014 2.07038 1.89131 2.06350 2.08911 2.12271 1.97226 1.89132 1.91895 1.90837 1.92222 1.84616 2.10919 2.10876 2.06410 1.94615 1.83242 1.93512 1.91337 1.93492 1.89859 2.12601 2.12231 2.03427 2.10189 2.09269 2.08829 2.10820 2.11437 2.06055 2.08847 2.07440 2.11769 2.11322 2.07535 2.09461 2.10636 2.07884 2.09799 2.15102 2.06850 2.06365 2.21823 2.02841 2.03650 2.07258 2.10549 2.10511 2.10608 2.09430 2.08278 2.11340 2.07706 2.09273 2.10119 2.09039 2.09160 2.09396 2.09319 2.09603 2.08808 2.09668 2.09842 1.18742 -3.02514 -0.97768 -1.29701 2.86847 0.85843 1.97677 -0.14093 -2.15097 2.78636 -0.30295 -0.49010 2.70378 2.74349 -0.43500 -0.26130 2.84339 -1.10420 -3.12579 1.06102 1.00383 -1.01777 -3.11414 3.02534 1.00375 -1.09263 -3.09455 0.07429 -0.00393 -3.11828 3.09590 -0.05851 0.00527 3.13405 -0.24823 2.81666 2.93017 -0.28811 0.00041 -3.13876 3.11482 -0.02434 -0.00310 3.13718 -3.13226 0.00802 3.07760 -0.05362 0.01465 -3.11657 0.00186 -3.13877 3.14100 0.00036 -0.00052 3.14011 -3.14079 -0.00015 -0.04500 3.08618 3.10106 -0.05095 -3.14017 -0.00624 -0.00304 3.13090 3.14157 -0.00047 0.00422 -3.13782 -0.00008 3.13877 -3.13407 0.00478 -0.00226 3.14079 3.13978 -0.00036 0.00212 3.14144 -3.13673 0.00259 -0.00096 -3.14027 3.13918 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.007353 0.001783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.513551e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 6 34 7 4 5 7 6 21 22 8 9 23 24 10 11 25 12 26 14 27 15 28 15 29 14 16 17 30 31 18 32 19 33 20 35 20 36 37 1.4708 0.9916 1.2711 1.4872 1.4451 1.4296 1.5416 1.0997 1.1058 1.4248 1.4224 1.1028 1.1083 1.4916 1.4086 1.0905 1.4123 1.0933 1.3691 1.0949 1.4146 1.0957 1.4109 1.0958 1.4692 1.4268 1.4251 1.1001 1.0951 1.4078 1.0957 1.4103 1.0969 1.4174 1.0957 1.414 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 5 3 3 3 6 6 21 3 3 8 1 1 1 4 4 23 2 2 3 5 5 11 5 5 12 7 7 14 8 8 15 9 9 15 14 14 16 10 10 13 11 11 12 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 34 5 7 7 6 21 22 21 22 22 8 9 9 4 23 24 23 24 24 3 10 10 11 25 25 12 26 26 14 27 27 15 28 28 15 29 29 16 17 17 13 30 30 12 31 31 18 32 32 19 33 33 20 35 35 20 36 36 19 37 37 108.3593 118.2322 119.7091 121.6061 112.9882 108.3665 109.9498 109.3424 110.1394 105.7831 120.8325 120.8304 118.2719 111.4986 104.9921 110.8743 109.6349 110.8604 108.7825 121.8053 121.6072 116.5525 120.4284 119.9008 119.6526 120.7865 121.1412 118.0682 119.6598 118.8503 121.34 121.0743 118.9132 120.0124 120.6844 119.1112 120.2043 123.2427 118.5174 118.2394 127.0986 116.2155 116.6834 118.7539 120.6337 120.6124 120.669 119.994 119.3356 121.0885 119.0067 119.9049 120.3894 119.7715 119.8389 119.9752 119.9315 120.0933 119.6382 120.1308 120.2309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 3 21 21 21 22 22 22 3 3 9 9 3 3 8 8 2 2 3 3 5 5 25 25 5 5 26 26 7 7 27 27 8 8 28 28 9 9 29 29 16 16 17 17 14 14 17 17 14 14 16 16 13 13 32 32 13 13 33 33 16 16 35 35 17 17 36 1 1 1 3 3 3 3 3 3 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 23 24 6 21 22 6 21 22 8 9 8 9 2 10 2 10 1 23 24 1 23 24 1 23 24 11 25 11 25 12 26 12 26 14 27 14 27 15 28 15 28 15 29 15 29 13 30 13 30 12 31 12 31 11 31 11 31 10 30 10 30 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 68.0101 -173.3463 -56.0326 -74.3099 164.3615 49.1854 113.284 -8.0446 -123.2207 159.512 -17.4994 -28.2334 154.7552 157.1823 -24.9398 -14.9603 162.9176 -63.2485 -179.0795 60.802 57.5266 -58.3045 -178.4229 173.361 57.5299 -62.5886 -177.3045 4.253 -0.2183 -178.6608 177.3786 -3.3655 0.2923 179.5483 -14.2278 161.3823 167.8897 -16.5001 0.0261 -179.8399 178.4724 -1.3936 -0.1747 179.7461 -179.453 0.4678 176.3364 -3.0728 0.8385 -178.5707 0.097 -179.8444 179.9615 0.0201 -0.0231 179.9182 -179.9431 -0.0017 -2.5998 176.8071 177.6589 -2.9343 -179.9134 -0.3522 -0.1714 179.3899 179.9951 -0.0304 0.2407 -179.7849 -0.007 179.8358 -179.5711 0.2717 -0.1305 179.9528 179.8953 -0.0214 0.1217 179.9892 -179.721 0.1465 -0.0535 -179.9208 179.8632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:20,15,18,19,11,12,16,17,8,9,14,10,4,6,13,5,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,20.1/rA:37OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s3;s5;s5;s7;s8;s9;;s10s13;s11s12;s13;s13;s16;s17;s18s19;s4;s4;s6;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.676358 0.000000 2.851801 2.350764 0.000000 2.391910 3.625281 1.472642 0.000000 3.519895 2.908822 1.452501 2.523715 0.000000 1.421557 4.710704 2.461988 1.520375 3.036706 0.000000 3.530824 1.231124 1.409342 2.514579 2.469170 3.565936 0.000000 4.128099 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5.629193 5.142578 3.787987 4.302303 2.464646 4.633702 4.950989 2.820478 1.412336 6.251415 2.431389 0.000000 5.203060 4.307050 5.021441 5.227261 6.334094 5.882969 3.878815 6.719654 7.507230 2.541571 8.113591 8.778086 0.000000 4.576658 2.851135 3.729829 4.194618 4.973213 5.051031 2.473904 5.327356 6.186300 1.369078 6.716202 7.416994 1.469220 0.000000 6.213044 5.123148 4.304739 5.165842 2.860383 5.480712 5.211576 2.458070 2.453353 6.599734 1.414564 1.410867 9.058443 7.658712 0.000000 4.814391 5.267871 5.436635 5.320722 6.816302 5.660267 4.563530 7.338780 7.887783 3.079310 8.737458 9.205723 1.426836 2.548104 9.596264 0.000000 6.616830 5.090497 6.211546 6.528147 7.453891 7.278657 4.946782 7.714684 8.664399 3.787617 9.073374 9.893528 1.425116 2.487739 10.089481 2.447663 0.000000 5.973736 6.617988 6.836150 6.642004 8.219233 6.885255 5.964959 8.728520 9.273627 4.484070 10.122634 10.598445 2.463135 3.828397 10.994475 1.407820 2.819591 0.000000 7.505947 6.482014 7.470940 7.646788 8.758885 8.270344 6.267222 9.050698 9.945913 5.001565 10.417675 11.204367 2.468922 3.793866 11.430994 2.828898 1.410316 2.447603 0.000000 7.235058 7.144245 7.744087 7.700292 9.100305 8.104307 6.701169 9.505732 10.222290 5.286654 10.896111 11.527722 2.852661 4.320970 11.846708 2.451528 2.445618 1.417429 1.413994 0.000000 2.720633 3.760659 2.109889 1.099715 3.406831 2.169983 2.554888 4.600139 3.928058 2.396880 5.843230 5.338544 4.427397 3.561542 6.167075 4.463896 5.720107 5.744371 6.770198 6.784796 0.000000 3.439607 4.245289 2.134589 1.105759 2.732044 2.184710 3.264434 4.146552 2.618015 3.797696 5.103249 3.975373 6.070790 5.014966 5.052744 6.211029 7.307663 7.502906 8.436234 8.526132 1.758859 0.000000 2.053938 5.672239 3.465766 2.176040 4.191596 1.102806 4.457307 5.400374 4.180588 4.384245 6.350258 5.362816 6.313443 5.654557 6.351235 5.906848 7.714677 7.013941 8.594669 8.292632 2.490972 2.501206 0.000000 2.133875 5.075964 2.810522 2.195835 2.973030 1.108340 4.058156 4.011398 2.900159 4.494046 4.771030 3.894928 6.800935 5.860651 4.739339 6.651723 8.179034 7.896227 9.222753 9.103067 3.096792 2.555137 1.797690 0.000000 4.772924 2.268319 2.726326 4.166241 2.183616 4.731174 2.682795 1.090483 3.436809 3.960389 2.166391 3.910688 6.101738 4.737621 3.440134 6.812334 7.004377 8.170201 8.335059 8.855495 4.768550 4.701952 5.817028 4.572931 0.000000 4.405550 4.732310 2.746188 2.583061 2.197035 3.107474 4.102753 3.447923 1.093275 5.109998 3.904907 2.154759 7.585517 6.353067 3.427659 7.850636 8.785645 9.198697 10.011660 10.200564 3.564328 1.949491 3.618095 2.692163 4.360843 0.000000 2.502327 3.357689 2.696921 2.610042 4.082994 3.056336 2.235987 4.793913 5.090908 1.094902 6.173833 6.411179 2.834711 2.152324 6.885304 2.828368 4.233669 4.197812 5.252502 5.242454 2.030223 3.619260 3.596709 3.973013 4.518410 5.085043 0.000000 6.557986 4.559219 4.656116 5.913019 3.444038 6.272803 5.030198 2.162702 3.907846 6.387522 1.095727 3.428400 8.578478 7.202652 2.179946 9.268799 9.444035 10.625952 10.782927 11.325406 6.754248 6.144387 7.310908 5.709952 2.478020 5.000627 6.856541 0.000000 6.295176 6.151283 4.659951 4.923478 3.449235 5.162278 5.897498 3.916205 2.168267 7.143680 3.430341 1.095811 9.673274 8.337570 2.178745 10.042205 10.812091 11.420888 12.106534 12.388350 5.957915 4.408346 5.723091 4.361309 5.006424 2.459889 7.231775 4.343146 0.000000 5.409304 2.475942 4.009389 4.738928 5.062092 5.758294 2.612227 5.229079 6.317696 2.101261 6.552821 7.450152 2.195563 1.100114 7.565355 3.502841 2.657909 4.658216 4.066557 4.889347 4.225002 5.449994 6.445630 6.462987 4.555762 6.592663 3.093905 6.944518 8.403542 0.000000 7.207156 6.119146 5.399742 6.230300 3.955436 6.474974 6.282688 3.450332 3.447428 7.679657 2.186035 2.182473 10.120791 8.715667 1.095057 10.671697 11.127076 12.067404 12.475370 12.910869 7.244789 6.065143 7.308097 5.659231 4.343117 4.328810 7.969216 2.520625 2.519790 8.581906 0.000000 3.830948 5.164004 4.880425 4.587588 6.261265 4.726449 4.254353 6.888609 7.244729 2.801308 8.268388 8.570715 2.190795 2.794057 9.036561 1.095718 3.446191 2.166574 3.924525 3.439141 3.781095 5.513744 4.916202 5.730091 6.474451 7.153071 2.184196 8.867993 9.363081 3.875049 10.111817 0.000000 7.155008 4.819165 6.298972 6.804475 7.426303 7.707664 4.941474 7.568471 8.664476 4.047356 8.873165 9.823792 2.179500 2.679072 9.930460 3.440966 1.096910 3.916497 2.175946 3.439309 6.073387 7.519635 8.233817 8.539294 6.814120 8.863081 4.724065 9.176075 10.764661 2.377892 10.934350 4.353712 0.000000 0.991576 4.203054 2.736516 2.728660 3.457652 2.016247 3.186638 4.006354 4.266442 3.132620 5.115578 5.326187 5.105336 4.342484 5.701636 4.909563 6.468652 6.129555 7.440739 7.300031 3.090384 3.739985 2.879300 2.369178 3.971357 4.437332 2.525538 5.784877 6.112400 5.060917 6.687423 4.042612 6.911148 0.000000 6.068434 7.418583 7.361659 7.000048 8.746908 7.038282 6.647488 9.324527 9.723406 5.161102 10.703889 11.055996 3.453356 4.715696 11.514265 2.171244 3.915258 1.095673 3.440237 2.180613 6.116437 7.856621 7.034677 8.054607 8.826286 9.581651 4.668614 11.242768 11.832005 5.628141 12.584926 2.488694 5.012162 6.339722 0.000000 8.571307 7.197745 8.381895 8.627574 9.628044 9.314666 7.120181 9.850761 10.835054 5.942478 11.191096 12.066080 3.458190 4.662222 12.241557 3.924362 2.175039 3.442317 1.095467 2.180087 7.755974 9.384647 9.656730 10.253935 9.091910 10.929343 6.281861 11.500969 12.981876 4.739951 13.268174 5.019988 2.503792 8.470623 4.347980 0.000000 8.145639 8.236870 8.810978 8.710947 10.174807 9.050489 7.790685 10.584807 11.282369 6.365625 11.973183 12.595258 3.948252 5.416503 12.924535 3.442985 3.439706 2.183688 2.181666 1.095594 7.777825 9.527180 9.174116 10.060998 9.927740 11.234805 6.266195 12.392873 13.445489 5.963891 13.988654 4.340352 4.345913 8.249170 2.512559 2.514888 0.000000 0.8525078 0.1380964 0.1242413 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= 226 226 226 226 226 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 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= 11935 NPrTT= 61197 LenC2= 10111 LenP2D= 32244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.47D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 222 222 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -861.663468012241 -861.624045725262 0.039422286979 -861.878498797021 -0.254453071759 -861.975416627464 -0.096917830443 -862.025322246119 -0.049905618655 -862.028074885990 -0.002752639870 -862.028413726593 -0.000338840603 -862.028530973843 -0.000117247251 -862.028543390542 -0.000012416699 -862.028615152632 -0.000071762090 -862.028614751947 0.000000400685 -862.028615562448 -0.000000810501 -862.028615589444 -0.000000026997 -862.028615649092 -0.000000059648 -862.028615650806 -0.000000001713 -862.028615650870 -0.000000000065 -862.028615650916 -0.000000000046 -862.028615651 17 8.590779103209e+02 -4.857866731020e+03 1.711906727571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.32097459e-02 -9.33624478e-01 2.37649763e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 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 -0.021354610 -0.014029324 -0.020512140 0.020235612 0.050750527 0.003056616 0.005231769 0.006210515 -0.010165848 0.007744515 0.004035720 0.005142459 -0.063021312 -0.015897375 0.028450376 0.003609239 -0.010026965 0.012025217 -0.028086362 -0.042004881 -0.000656001 0.012995434 0.022579387 -0.031978256 0.034190711 -0.011049970 0.013761498 0.020915070 -0.005549716 0.004998262 0.000780051 0.007210123 -0.008328230 0.010842143 -0.004872270 0.004207112 0.042392271 0.009305107 0.006317909 -0.024533707 0.006398504 0.001156838 0.015662781 0.003342951 -0.002654360 -0.012311195 -0.025267112 -0.006129955 -0.016313423 0.013901585 0.002590994 0.000587967 -0.011517681 -0.002459154 -0.008548842 0.009733745 -0.000040447 -0.014069084 -0.002783575 -0.002890406 -0.005448356 0.002343847 -0.002396664 0.005090448 -0.002243231 0.007994020 -0.003150527 -0.005436464 0.000727110 0.011834499 0.001950214 0.004938189 -0.006648002 0.001496659 0.002138255 -0.005741378 -0.003120849 0.004354803 -0.002188882 -0.010110424 -0.003700021 0.000782079 0.004154933 -0.004600910 0.004963887 -0.002807375 0.003024124 0.005682174 0.006850107 0.002162135 0.006124988 0.001579601 -0.001503261 0.007689422 -0.000630840 0.001147704 0.004208154 0.005205044 0.001599069 0.002673296 0.014122868 -0.009614444 -0.001473306 -0.006317321 -0.001139873 -0.004942279 0.004317651 -0.000017614 -0.006405245 -0.001823713 -0.001005106 0.063021312 0.014113735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -862.055794582200 -862.055814526614 -0.000019944413 -862.055814324110 0.000000202504 -862.055814608584 -0.000000284474 -862.055814636249 -0.000000027665 -862.055814644459 -0.000000008210 -862.055814644638 -0.000000000179 -862.055814644690 -0.000000000052 -862.055814644665 0.000000000025 -862.055814645 9 8.576710633672e+02 -4.794260593808e+03 1.680972082515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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-0.05982 -0.00002 -0.01838 -0.00345 -0.00187 0.00562 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13236 0.85949 0.94726 0.90626 1.18822 1.16659 1.07864 0.45213 0.39068 0.32043 1.13252 0.85919 0.97220 0.86607 1.31206 1.02954 1.03546 0.44341 0.21986 0.38460 1.15922 0.83098 0.81430 0.76631 0.95384 0.97902 1.13393 0.10102 0.13260 0.39519 1.17430 0.81421 0.73370 0.65083 0.96889 0.78241 0.89424 0.23082 0.04845 0.13812 1.17440 0.81410 0.76372 0.31669 0.81865 0.88340 0.86265 -0.13241 0.01362 0.02000 1.17442 0.81427 0.74565 0.59455 0.86369 0.92736 0.79223 0.14545 0.15327 0.10490 1.17455 0.81402 0.78771 0.26710 0.88603 0.84709 0.74669 0.10854 0.04870 0.17385 1.17436 0.81407 0.75444 0.53702 0.94630 0.84924 0.82420 0.10090 0.15722 0.18702 1.17433 0.81409 0.74823 0.53390 0.91215 0.87148 0.84673 0.02777 0.22392 0.21545 1.17434 0.81394 0.74815 0.55569 0.89624 0.94363 0.78671 0.04658 0.12717 0.27506 1.17442 0.81412 0.75585 0.53175 0.91293 0.84921 0.84145 -0.03306 0.19494 0.18539 1.17441 0.81413 0.75439 0.53117 0.92318 0.84420 0.83801 0.08372 0.12562 0.14974 1.17438 0.81394 0.75828 0.41764 0.91142 0.91187 0.77727 -0.12683 -0.29515 0.19037 1.17445 0.81387 0.75938 0.58324 0.92064 0.95530 0.71185 -0.01375 0.15295 0.21556 1.17440 0.81417 0.75414 0.53315 0.93504 0.83804 0.83464 0.12827 0.11559 0.12533 1.17439 0.81401 0.75261 0.56454 0.93361 0.91679 0.75849 0.11238 0.12097 0.22934 1.17441 0.81402 0.75493 0.55579 0.92175 0.92721 0.75428 0.06229 0.17537 0.24412 1.17442 0.81411 0.75510 0.53043 0.91481 0.93069 0.75878 -0.02083 0.13921 0.24091 1.17441 0.81414 0.75464 0.53316 0.92859 0.91876 0.75892 0.07012 0.05254 0.23266 1.17443 0.81415 0.75767 0.53208 0.93869 0.90550 0.75172 0.13680 -0.00678 0.23098 0.51390 0.22388 0.51349 0.26232 0.51515 0.25963 0.51372 0.26253 0.51126 0.20755 0.51896 0.26021 0.51259 0.21556 0.51580 0.25674 0.51633 0.25893 0.50921 0.22639 0.51565 0.25391 0.51654 0.24431 0.51521 0.24762 0.48578 0.15823 0.51562 0.25435 0.51571 0.25357 0.51544 0.25221 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 O O 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 -0.442058 -0.254888 -0.266417 -0.435951 0.465188 -0.315801 0.145704 -0.344779 -0.368062 -0.367497 -0.227003 -0.238578 0.466799 -0.273496 -0.252763 -0.377123 -0.384164 -0.237634 -0.237942 -0.235235 0.262225 0.224196 0.225220 0.223750 0.281187 0.220829 0.271847 0.227466 0.224740 0.264399 0.230441 0.239154 0.237167 0.355990 0.230022 0.230722 0.232345 0.00000 -1.66714301e-01 -9.37692350e-01 2.96573309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4237 -2.3834 0.7538 2.5354 -92.8064 -119.6817 -118.3306 -6.0603 0.5752 -7.6076 17.4665 -9.4088 -8.0577 -6.0603 0.5752 -7.6076 -52.3472 20.3464 5.0712 -20.1393 7.5251 -3.0090 21.9225 5.0609 14.7362 -32.9797 -8299.8366 -1453.7247 -377.2050 -18.1862 30.8038 -80.1670 -44.5972 -26.5162 12.0993 -1703.3414 -1789.9400 -298.5072 -39.2477 -23.2152 -8.4768 0 -862.0558146 5.247E-9 9.66E-6 12.9859232,-6.9951979,-5.9907253,-4.5057113,0.4276312,-5.6560519 C01 [X(C17H17N1O2)] -0.1667143 -0.9376924 0.2965733 @ 0.000016382 -0.000005870 0.000016541 -0.000006705 0.000008783 -0.000004196 -0.000029282 0.000005487 0.000031393 0.000009885 0.000019536 -0.000029603 -0.000022350 0.000011609 -0.000006817 -0.000023690 0.000009107 -0.000018848 0.000029068 -0.000035792 -0.000008496 0.000002443 0.000003392 -0.000002984 0.000027759 -0.000003681 0.000004888 -0.000010190 0.000012394 0.000006300 0.000007690 -0.000002890 -0.000000130 -0.000001552 -0.000003223 -0.000000168 -0.000002675 -0.000004082 -0.000002194 0.000021805 0.000007288 0.000010454 -0.000003458 0.000005585 -0.000001361 -0.000004734 -0.000006206 0.000000873 0.000000108 -0.000002754 0.000000267 -0.000004560 0.000001318 0.000001755 -0.000002600 -0.000001215 0.000003432 0.000000701 -0.000002474 -0.000001384 0.000000391 -0.000000332 0.000007407 -0.000000496 -0.000011084 -0.000000604 -0.000000952 -0.000002493 0.000003603 0.000009675 0.000000857 -0.000000202 -0.000000579 -0.000000408 0.000000603 -0.000000958 -0.000001605 -0.000004812 -0.000004716 -0.000000395 -0.000003676 -0.000002165 0.000002376 -0.000001336 0.000000681 -0.000001527 -0.000001402 -0.000006301 -0.000000925 0.000000066 0.000001532 0.000002839 -0.000000728 0.000001324 -0.000000501 -0.000001825 0.000000096 0.000001324 0.000002006 -0.000000981 -0.000001096 -0.000004143 0.000002232 -0.000003121 0.000000676 -0.000000889 0.000000784 0.000001576 -0.000001942 -0.000001007 0.000003069 250.18739999999985 AuxInfo=1/0/N:20,15,18,19,11,12,16,17,8,9,14,10,4,6,13,5,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,20.1/rA:37OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s3;s5;s5;s7;s8;s9;;s10s13;s11s12;s13;s13;s16;s17;s18s19;s4;s4;s6;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000035444 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,15,18,19,11,12,16,17,8,9,14,10,4,6,13,5,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,20.1/rA:37OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s3;s5;s5;s7;s8;s9;;s10s13;s11s12;s13;s13;s16;s17;s18s19;s4;s4;s6;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17370.inp" -scrdir="/scratch/" chk=000035444-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 000035444 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000057 0.000015 0.017584 0.004904 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.925289e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1393.5616542299 234 548 234 71 71 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 0 250.18739999999985 AuxInfo=1/0/N:20,15,18,19,11,12,16,17,8,9,14,10,4,6,13,5,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,20.1/rA:37OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s3;s5;s5;s7;s8;s9;;s10s13;s11s12;s13;s13;s16;s17;s18s19;s4;s4;s6;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.760855 0.000000 3.023805 2.361131 0.000000 2.490305 3.667912 1.487151 0.000000 3.887411 2.876582 1.445149 2.516618 0.000000 1.470814 4.743348 2.525615 1.541572 3.216571 0.000000 3.601570 1.271077 1.429639 2.522470 2.509551 3.574387 0.000000 4.691273 2.830778 2.495808 3.808482 1.424778 4.347574 2.984616 0.000000 4.479337 4.193111 2.493736 2.904607 1.422419 3.422982 3.769717 2.443997 0.000000 3.346239 2.414059 2.484976 2.889901 3.818182 3.708529 1.491572 4.364448 4.977022 0.000000 5.792972 4.108953 3.783386 4.949204 2.459080 5.344454 4.380356 1.408612 2.812185 5.772869 0.000000 5.629193 5.142577 3.787987 4.302303 2.464646 4.633701 4.950989 2.820479 1.412336 6.251415 2.431389 0.000000 5.203060 4.307050 5.021441 5.227261 6.334094 5.882969 3.878815 6.719654 7.507229 2.541570 8.113591 8.778085 0.000000 4.576658 2.851135 3.729828 4.194618 4.973213 5.051031 2.473904 5.327356 6.186299 1.369078 6.716202 7.416994 1.469220 0.000000 6.213045 5.123148 4.304740 5.165842 2.860383 5.480712 5.211576 2.458070 2.453354 6.599734 1.414564 1.410868 9.058442 7.658712 0.000000 4.814392 5.267871 5.436635 5.320722 6.816302 5.660267 4.563530 7.338780 7.887783 3.079310 8.737458 9.205722 1.426835 2.548104 9.596264 0.000000 6.616830 5.090497 6.211546 6.528147 7.453890 7.278657 4.946782 7.714685 8.664398 3.787617 9.073374 9.893527 1.425117 2.487739 10.089481 2.447663 0.000000 5.973736 6.617988 6.836150 6.642004 8.219233 6.885255 5.964959 8.728521 9.273626 4.484070 10.122635 10.598445 2.463135 3.828397 10.994475 1.407820 2.819590 0.000000 7.505947 6.482014 7.470940 7.646788 8.758885 8.270344 6.267221 9.050698 9.945912 5.001564 10.417675 11.204367 2.468923 3.793866 11.430994 2.828898 1.410316 2.447603 0.000000 7.235059 7.144245 7.744088 7.700292 9.100305 8.104308 6.701169 9.505732 10.222290 5.286654 10.896111 11.527723 2.852662 4.320971 11.846709 2.451529 2.445619 1.417429 1.413994 0.000000 2.720633 3.760659 2.109889 1.099715 3.406831 2.169982 2.554888 4.600139 3.928057 2.396881 5.843230 5.338544 4.427397 3.561542 6.167075 4.463896 5.720106 5.744371 6.770198 6.784797 0.000000 3.439606 4.245288 2.134588 1.105759 2.732044 2.184710 3.264434 4.146552 2.618015 3.797695 5.103248 3.975372 6.070790 5.014965 5.052745 6.211029 7.307663 7.502905 8.436234 8.526132 1.758858 0.000000 2.053938 5.672238 3.465766 2.176040 4.191596 1.102806 4.457308 5.400375 4.180588 4.384245 6.350258 5.362815 6.313442 5.654557 6.351236 5.906848 7.714676 7.013941 8.594668 8.292633 2.490972 2.501206 0.000000 2.133876 5.075963 2.810522 2.195835 2.973029 1.108340 4.058157 4.011398 2.900159 4.494046 4.771030 3.894927 6.800935 5.860651 4.739339 6.651723 8.179034 7.896228 9.222753 9.103068 3.096791 2.555137 1.797690 0.000000 4.772924 2.268319 2.726326 4.166240 2.183615 4.731174 2.682794 1.090482 3.436808 3.960388 2.166392 3.910687 6.101737 4.737621 3.440134 6.812334 7.004377 8.170201 8.335058 8.855495 4.768549 4.701951 5.817028 4.572930 0.000000 4.405550 4.732309 2.746188 2.583061 2.197035 3.107474 4.102753 3.447923 1.093275 5.109998 3.904907 2.154758 7.585517 6.353067 3.427659 7.850636 8.785645 9.198698 10.011660 10.200565 3.564329 1.949492 3.618095 2.692163 4.360843 0.000000 2.502328 3.357688 2.696921 2.610043 4.082994 3.056337 2.235987 4.793914 5.090908 1.094902 6.173834 6.411179 2.834710 2.152323 6.885305 2.828367 4.233668 4.197812 5.252501 5.242454 2.030223 3.619260 3.596709 3.973014 4.518411 5.085043 0.000000 6.557986 4.559219 4.656116 5.913019 3.444037 6.272802 5.030197 2.162701 3.907846 6.387522 1.095727 3.428401 8.578477 7.202652 2.179946 9.268799 9.444034 10.625952 10.782926 11.325406 6.754248 6.144386 7.310908 5.709951 2.478020 5.000627 6.856541 0.000000 6.295176 6.151283 4.659951 4.923478 3.449235 5.162278 5.897498 3.916206 2.168268 7.143680 3.430341 1.095811 9.673274 8.337570 2.178746 10.042205 10.812091 11.420888 12.106533 12.388350 5.957915 4.408346 5.723092 4.361308 5.006424 2.459889 7.231776 4.343147 0.000000 5.409304 2.475942 4.009389 4.738927 5.062092 5.758293 2.612227 5.229080 6.317695 2.101260 6.552821 7.450152 2.195563 1.100113 7.565355 3.502841 2.657909 4.658215 4.066556 4.889347 4.225001 5.449993 6.445630 6.462987 4.555762 6.592663 3.093905 6.944518 8.403542 0.000000 7.207156 6.119146 5.399742 6.230299 3.955436 6.474973 6.282687 3.450332 3.447428 7.679657 2.186035 2.182473 10.120790 8.715666 1.095057 10.671697 11.127075 12.067404 12.475370 12.910869 7.244789 6.065143 7.308097 5.659231 4.343117 4.328809 7.969216 2.520626 2.519790 8.581906 0.000000 3.830948 5.164004 4.880425 4.587589 6.261265 4.726449 4.254353 6.888610 7.244729 2.801308 8.268388 8.570716 2.190795 2.794057 9.036562 1.095718 3.446191 2.166574 3.924525 3.439141 3.781095 5.513744 4.916202 5.730092 6.474451 7.153072 2.184197 8.867993 9.363081 3.875049 10.111817 0.000000 7.155008 4.819165 6.298972 6.804475 7.426303 7.707664 4.941474 7.568471 8.664475 4.047355 8.873165 9.823792 2.179501 2.679072 9.930460 3.440965 1.096911 3.916497 2.175946 3.439309 6.073388 7.519635 8.233817 8.539294 6.814120 8.863082 4.724064 9.176075 10.764661 2.377892 10.934350 4.353712 0.000000 0.991576 4.203054 2.736516 2.728660 3.457652 2.016247 3.186639 4.006355 4.266442 3.132620 5.115578 5.326187 5.105335 4.342484 5.701636 4.909563 6.468652 6.129554 7.440739 7.300031 3.090383 3.739985 2.879300 2.369179 3.971358 4.437333 2.525539 5.784876 6.112401 5.060917 6.687423 4.042612 6.911147 0.000000 6.068434 7.418583 7.361658 7.000048 8.746908 7.038282 6.647488 9.324527 9.723406 5.161102 10.703889 11.055996 3.453356 4.715696 11.514265 2.171244 3.915257 1.095673 3.440237 2.180613 6.116437 7.856621 7.034677 8.054607 8.826286 9.581651 4.668614 11.242767 11.832005 5.628141 12.584926 2.488693 5.012162 6.339721 0.000000 8.571307 7.197745 8.381895 8.627575 9.628044 9.314667 7.120181 9.850762 10.835054 5.942478 11.191096 12.066080 3.458191 4.662223 12.241557 3.924362 2.175039 3.442318 1.095468 2.180087 7.755975 9.384647 9.656731 10.253936 9.091910 10.929344 6.281861 11.500969 12.981877 4.739951 13.268175 5.019988 2.503792 8.470623 4.347980 0.000000 8.145639 8.236870 8.810977 8.710946 10.174806 9.050489 7.790684 10.584807 11.282368 6.365624 11.973183 12.595257 3.948251 5.416503 12.924534 3.442985 3.439705 2.183687 2.181666 1.095593 7.777825 9.527179 9.174115 10.060997 9.927739 11.234805 6.266194 12.392872 13.445489 5.963890 13.988653 4.340351 4.345913 8.249169 2.512559 2.514888 0.000000 C17H17NO2 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 0 250.18739999999985 AuxInfo=1/0/N:20,15,18,19,11,12,16,17,8,9,14,10,4,6,13,5,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,20.1/rA:37OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s3;s5;s5;s7;s8;s9;;s10s13;s11s12;s13;s13;s16;s17;s18s19;s4;s4;s6;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8525078 0.1380964 0.1242413 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= 11935 NPrTT= 61197 LenC2= 10111 LenP2D= 32244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.47D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 222 222 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -861.705881733644 -861.585074182933 0.120807550712 -861.909297631368 -0.324223448435 -862.004064382805 -0.094766751437 -862.050275442541 -0.046211059735 -862.054864633957 -0.004589191416 -862.055687943058 -0.000823309101 -862.055819821261 -0.000131878203 -862.055837713925 -0.000017892664 -862.055819696561 0.000018017364 -862.055818719666 0.000000976895 -862.055820183172 -0.000001463506 -862.055820147586 0.000000035586 -862.055820229834 -0.000000082248 -862.055820234578 -0.000000004744 -862.055820234676 -0.000000000097 -862.055820234744 -0.000000000068 -862.055820234763 -0.000000000019 -862.055820235 18 8.576709948948e+02 -4.794260401632e+03 1.680971932273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501114. 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= 27495 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= 1.16D-14 1.00D-09 XBig12= 1.13D+03 1.92D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.48D+02 2.47D+00. 111 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 7.19D-01 8.05D-02. 111 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 3.02D-04 1.13D-03. 82 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 6.70D-08 2.09D-05. 8 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 5.54D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.80D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 537 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.699 0.630 179.950 -3.080 -11.370 109.596 685.367 18.764 376.323 -11.092 -32.264 192.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2748.800S Fri May 5 15:31:40 2017 -18.77134 -18.73481 -14.04883 -10.00529 -9.95790 -9.95518 -9.94934 -9.92714 -9.92162 -9.91741 -9.91613 -9.91579 -9.91549 -9.91543 -9.91160 -9.91105 -9.91004 -9.90669 -9.90491 -9.90265 -0.94927 -0.93764 -0.86670 -0.78909 -0.77387 -0.73158 -0.70021 -0.68734 -0.68397 -0.67661 -0.66330 -0.60024 -0.58950 -0.56374 -0.55404 -0.54455 -0.52144 -0.49601 -0.47383 -0.47041 -0.46653 -0.45124 -0.43540 -0.42835 -0.41502 -0.41044 -0.39955 -0.39328 -0.38354 -0.38145 -0.37983 -0.37284 -0.36216 -0.35606 -0.34723 -0.34185 -0.33258 -0.32916 -0.31939 -0.31373 -0.30551 -0.30436 -0.29091 -0.27632 -0.26009 -0.23624 -0.23440 -0.22936 -0.21347 -0.20244 -0.19249 -0.10009 -0.04683 -0.04112 -0.03915 -0.01494 0.02367 0.03686 0.07260 0.08604 0.08933 0.09721 0.10019 0.10449 0.10847 0.11205 0.11810 0.12138 0.12690 0.12980 0.13358 0.13726 0.13916 0.15480 0.16106 0.16703 0.17570 0.17813 0.19016 0.20107 0.20477 0.21238 0.22309 0.22635 0.23885 0.24053 0.24519 0.26088 0.26413 0.26716 0.27522 0.27944 0.28243 0.28691 0.29846 0.30321 0.30525 0.31352 0.31877 0.32239 0.32338 0.33638 0.34271 0.34652 0.35071 0.35727 0.36001 0.36489 0.36727 0.37408 0.37763 0.37908 0.38381 0.39168 0.39517 0.39819 0.40637 0.41256 0.41367 0.41751 0.42203 0.42805 0.43666 0.44540 0.45799 0.46031 0.47535 0.47760 0.48834 0.49337 0.50943 0.52009 0.52197 0.54272 0.55291 0.56870 0.58180 0.60413 0.60778 0.62062 0.62445 0.63590 0.64046 0.65402 0.65728 0.66216 0.68499 0.69727 0.71276 0.73454 0.73609 0.77377 0.77825 0.83475 0.84743 0.86603 0.87484 0.88985 0.89504 0.90754 0.91073 0.93084 0.94005 0.94062 0.96356 0.97781 0.98570 0.99073 1.00886 1.02413 1.03938 1.04063 1.05845 1.08042 1.09826 1.12035 1.12968 1.13654 1.14181 1.15670 1.18708 1.20471 1.24133 1.27603 1.28694 1.30919 1.35222 1.37080 1.44705 1.48434 1.50381 1.56136 1.64882 1.69492 22.27168 22.32575 22.45712 22.47360 22.51093 22.54459 22.55155 22.55743 22.59103 22.59920 22.63388 22.64854 22.67863 22.68306 22.75605 22.77186 22.78032 31.54764 41.46706 41.56319 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 O O 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 -0.442072 -0.254921 -0.266373 -0.435923 0.465094 -0.315816 0.145759 -0.344766 -0.368072 -0.367506 -0.226997 -0.238588 0.466777 -0.273512 -0.252751 -0.377095 -0.384190 -0.237655 -0.237931 -0.235228 0.262210 0.224188 0.225227 0.223752 0.281206 0.220846 0.271847 0.227472 0.224741 0.264411 0.230439 0.239155 0.237182 0.355992 0.230035 0.230718 0.232345 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 O O N C C C C C C C C C C C C C C C C C -0.086080 -0.254921 -0.266373 0.050476 0.465094 0.133163 0.145759 -0.063560 -0.147226 -0.095659 0.000475 -0.013847 0.466777 -0.009101 -0.022312 -0.137940 -0.147008 -0.007620 -0.007212 -0.002882 0.00000 -1.72913062e-01 9.45710207e-01 -2.65937092e-01 4.00698587e+02 6.30120833e-01 1.79949850e+02 -3.07995870e+00 -1.13695997e+01 1.09596451e+02 -8.6978 -3.4545 -0.0010 -0.0007 -0.0006 3.9804 26.1848 29.0177 30.4634 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 26.0983 28.9776 30.4431 46.3111 61.0288 90.5057 93.7982 118.8890 137.7360 180.5787 220.3176 240.9379 256.8147 273.9914 307.3472 353.9497 390.8596 402.7963 403.1385 422.4143 444.7468 490.1615 502.8049 509.9688 556.8743 581.9231 614.8183 615.7370 645.9840 677.9714 688.7652 700.2442 742.1933 762.4744 774.0303 825.4351 828.1863 849.3953 854.8374 893.7436 900.2842 910.0439 929.6582 933.0637 964.2239 981.4293 984.5462 987.9530 988.2074 996.8371 1009.1675 1015.2451 1025.6073 1031.9185 1061.3467 1085.2241 1088.8612 1113.5386 1160.8217 1174.2034 1175.9704 1179.0949 1192.0047 1204.8078 1223.4654 1224.3691 1289.0208 1298.6222 1329.8895 1331.3457 1335.7696 1343.9687 1357.5775 1369.6950 1382.4860 1386.6020 1440.1453 1442.7044 1464.8407 1484.6174 1486.2467 1496.8462 1549.9846 1581.3187 1588.8642 1608.9738 1610.5183 1639.9510 2987.2910 3014.1537 3081.5552 3101.3756 3102.2622 3124.3598 3128.3777 3128.8513 3135.3218 3139.0692 3141.2722 3152.0332 3157.6343 3167.1530 3169.5052 3201.4610 3555.5731 4.5383 5.3634 3.7802 5.2766 5.2882 6.3687 4.4660 3.0355 4.1614 4.9998 3.4386 4.6906 4.7743 2.8751 5.4780 1.4678 3.1790 2.7779 2.8726 2.9045 4.2849 2.9646 2.4907 3.1868 5.9399 3.9272 6.3445 6.2891 4.2250 4.2237 1.8755 1.7564 5.2021 1.8850 1.9526 1.2938 2.9165 1.2778 3.8081 1.6550 1.4814 2.2702 1.5663 2.5426 1.3805 1.3934 3.5762 1.5239 6.0000 1.3061 1.9851 1.6051 2.2126 2.3320 1.9941 1.6050 2.1439 2.3784 1.5770 1.0634 1.1134 1.7143 1.1212 1.1413 1.7737 1.8692 1.9480 1.6413 1.3457 1.2462 1.2762 1.7896 1.3574 1.2438 7.0269 6.8300 2.2931 2.4003 1.0885 2.1725 2.0969 1.1371 9.9763 5.6420 6.1845 5.9482 5.9778 5.5756 1.0650 1.0698 1.0986 1.0909 1.0927 1.0860 1.0878 1.0849 1.0907 1.0899 1.0915 1.0964 1.0937 1.1016 1.0985 1.0943 1.0660 0.0018 0.0027 0.0021 0.0067 0.0116 0.0307 0.0232 0.0253 0.0465 0.0961 0.0983 0.1604 0.1855 0.1272 0.3049 0.1083 0.2861 0.2655 0.2751 0.3053 0.4994 0.4197 0.3710 0.4883 1.0853 0.7835 1.4130 1.4048 1.0388 1.1438 0.5242 0.5074 1.6884 0.6457 0.6893 0.5194 1.1786 0.5432 1.6396 0.7789 0.7074 1.1078 0.7976 1.3042 0.7562 0.7907 2.0424 0.8763 3.4522 0.7647 1.1912 0.9748 1.3712 1.4631 1.3235 1.1137 1.4976 1.7376 1.2521 0.8639 0.9072 1.4042 0.9386 0.9761 1.5643 1.6509 1.9070 1.6308 1.4023 1.3014 1.3417 1.9045 1.4740 1.3748 7.9128 7.7370 2.8022 2.9435 1.3761 2.8213 2.7291 1.5011 14.1213 8.3124 9.1987 9.0726 9.1353 8.8350 5.5993 5.7266 6.1467 6.1823 6.1962 6.2459 6.2723 6.2577 6.3168 6.3276 6.3458 6.4178 6.4252 6.5106 6.5016 6.6084 7.9398 0.7967 0.9531 0.0710 1.3252 1.6240 2.2320 1.3590 5.1452 3.9712 2.9369 0.5770 2.1605 3.2817 5.2964 14.3456 158.2432 47.5798 0.2644 0.5115 1.6599 8.8558 17.8986 19.0717 9.9789 16.8532 14.0466 0.3863 0.5787 6.3546 11.7809 43.4822 51.3581 6.1526 59.0497 65.4315 1.5748 18.3704 0.4065 4.2807 4.4127 8.3440 5.2954 4.5339 23.2010 0.2175 0.1000 0.7361 0.2900 3.2083 6.6023 25.4940 72.7819 2.0476 22.7855 122.8658 13.3645 1.7348 77.4390 275.1878 0.5001 11.0885 39.2476 7.8741 7.0235 4.4498 33.4132 20.7561 70.1296 15.1643 8.9297 23.7610 186.7174 46.3272 41.1670 1.8344 29.4579 21.0292 7.4585 4.9478 107.3056 40.4533 31.4738 146.4443 12.6707 10.7793 71.0374 8.5704 134.1288 40.9034 45.5716 25.5651 5.1067 12.4323 5.5891 3.2611 2.5855 16.9051 13.2466 4.3294 33.8440 40.7350 36.1532 21.0418 1.3733 4.0183 8 8 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 0.12 0.02 0.12 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