Gaussian 09 GINC-KIMIK2027 CBGUSER 000035390 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 174.13449999999995 0 1 AuxInfo=1/0/N:8,9,4,5,14,12,13,10,11,6,7,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:31O1NCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s6;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s2;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14477.inp" -scrdir="/scratch/" chk=000035390.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035390 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 7 7 27 28 4 5 6 7 8 15 16 9 17 18 10 11 19 20 21 22 23 24 12 25 13 26 14 29 14 30 31 1.2307 1.3797 1.0146 1.0144 1.5654 1.5659 1.548 1.556 1.5275 1.0975 1.0972 1.526 1.0965 1.098 1.3675 1.3674 1.0955 1.0935 1.0936 1.0936 1.0953 1.0935 1.3949 1.0843 1.3948 1.0815 1.3947 1.0862 1.395 1.0862 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 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 7 7 27 4 4 4 5 5 6 3 3 3 8 8 15 3 3 3 9 9 17 3 3 10 1 1 2 4 4 4 19 19 20 5 5 5 22 22 23 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 27 28 28 5 6 7 6 7 7 8 15 16 15 16 16 9 17 18 17 18 18 10 11 11 2 3 3 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 14 29 29 14 30 30 13 31 31 120.697 122.8724 116.424 110.4162 113.5064 107.579 108.6683 108.3039 108.2214 115.4408 110.6914 110.4325 106.7591 106.4901 106.5562 115.495 110.2433 110.5362 108.5726 107.3409 103.9862 117.9558 117.9531 124.0911 122.1814 123.1032 114.7149 109.6155 111.7748 111.9041 106.9857 107.5746 108.78 111.5096 109.6356 112.2125 107.4096 108.5701 107.3018 117.9549 123.191 118.848 117.9576 125.3886 116.6533 120.0002 120.0123 119.9872 119.9972 120.0626 119.9401 119.999 120.0063 119.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 11 11 3 3 10 10 6 6 25 25 6 6 26 26 10 10 29 29 11 11 30 30 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 1 3 1 3 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 11 10 11 10 11 1 2 1 2 1 2 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 25 12 25 13 26 13 26 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 0.0241 179.7777 179.0513 -1.1951 55.8561 177.2556 -64.9849 178.1557 -60.4448 57.3147 -62.1423 59.2571 177.0167 67.7149 -55.7868 -170.1947 -57.3834 179.115 64.7071 -174.7323 61.766 -52.6419 179.3285 -0.6469 -57.4085 122.6161 59.993 -119.9824 116.7507 -63.0004 -2.6048 177.6441 -120.2402 60.0088 173.9998 -67.5548 54.7389 50.5032 168.9486 -68.7577 -63.0441 55.4013 177.695 -60.0143 -178.8347 62.0367 64.3621 -54.4584 -173.5869 176.2026 57.3822 -61.7464 -179.974 -0.8888 -0.0002 179.085 179.982 0.2358 0.0083 -179.738 -0.007 179.7821 -179.133 0.6561 -0.009 -179.9279 179.7595 -0.1593 0.0061 179.9313 -179.7831 0.1422 0.0021 -179.9231 179.921 -0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35325 LenC2= 6713 LenP2D= 23055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00256 0.00320 0.00406 0.00536 0.00741 0.01530 0.01831 0.01956 0.02148 0.02156 0.02158 0.02161 0.02226 0.02327 0.02408 0.02435 0.03267 0.03360 0.03856 0.04676 0.04775 0.04979 0.05356 0.05409 0.05477 0.05630 0.05702 0.07053 0.08622 0.08710 0.12433 0.12538 0.14328 0.15532 0.15605 0.15960 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16008 0.16042 0.16105 0.16617 0.16727 0.21761 0.22002 0.22100 0.22208 0.23472 0.24942 0.25774 0.26030 0.26349 0.27137 0.28402 0.29906 0.30722 0.32199 0.33936 0.33990 0.34057 0.34192 0.34245 0.34267 0.34400 0.34434 0.34471 0.34955 0.35254 0.35265 0.35376 0.35420 0.36261 0.42520 0.43246 0.45162 0.45211 0.45740 0.46502 0.48611 0.50682 0.51931 0.86904 RFO step: Lambda=-1.29258790D-07. 1 2 0.00124243 0.00000079 0.00000054 0.00000006 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 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 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 2.39463 2.61627 1.92701 1.92630 2.96653 2.95837 2.92405 2.95928 2.91617 2.09443 2.09152 2.91430 2.08590 2.09055 2.69168 2.68130 2.08918 2.08722 2.08596 2.08929 2.08880 2.08955 2.66360 2.07339 2.67557 2.06706 2.67540 2.07108 2.66709 2.07141 2.07056 2.06722 2.12003 2.08929 1.93888 1.95323 1.85555 1.91292 1.88056 1.92062 2.00973 1.89936 1.89013 1.90177 1.89765 1.85946 2.00078 1.88680 1.88931 1.93320 1.90641 1.84002 2.07461 2.15441 2.05398 2.11638 2.14919 2.01587 1.91866 1.94985 1.95250 1.87877 1.88711 1.87415 1.95590 1.92032 1.94898 1.87101 1.88460 1.87970 2.11904 2.08251 2.08161 2.11386 2.09894 2.07038 2.09753 2.09061 2.09504 2.10167 2.08682 2.09470 2.08028 2.10109 2.10181 0.00700 3.08697 3.02463 -0.17859 1.01332 -3.12942 -1.11468 -3.12543 -0.98497 1.02977 -1.02796 1.11249 3.12723 1.00632 -1.15923 3.13895 -1.16118 2.95646 0.97145 3.03224 0.86670 -1.11832 3.02373 -0.13853 -1.10035 2.02058 0.96470 -2.19756 1.68899 -1.38970 -0.39087 2.81364 -2.47574 0.72876 3.10351 -1.09506 1.00670 0.96435 3.04896 -1.13246 -1.05574 1.02888 3.13064 -1.14839 3.05493 0.96861 0.99229 -1.08758 3.10928 3.01148 0.93161 -1.15472 3.11910 -0.02969 -0.00302 3.13137 -3.11783 0.01815 0.00333 3.13930 0.00040 3.14052 -3.13400 0.00612 -0.00104 3.13793 -3.13710 0.00186 0.00198 -3.14002 -3.13813 0.00305 -0.00167 3.14033 -3.14062 0.00138 0.00001 -0.00003 -0.00001 0.00000 0.00007 -0.00003 0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00005 0.00001 0.00001 0.00002 -0.00005 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00004 0.00005 -0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00003 0.00004 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 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 -0.00001 0.00000 -0.00007 0.00008 0.00002 0.00000 0.00000 0.00008 0.00005 -0.00009 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00003 -0.00004 -0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00002 0.00005 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00014 -0.00003 0.00014 0.00006 -0.00010 0.00003 -0.00009 -0.00002 -0.00002 0.00013 -0.00003 -0.00009 0.00002 -0.00005 -0.00003 0.00005 0.00001 0.00002 0.00001 0.00000 -0.00012 0.00012 0.00008 0.00003 -0.00014 0.00000 -0.00006 0.00012 -0.00003 -0.00007 0.00004 0.00007 -0.00002 0.00002 -0.00001 -0.00001 -0.00006 -0.00009 0.00007 0.00002 -0.00006 0.00009 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0.00159 0.00158 -0.00120 -0.00038 -0.00098 -0.00016 -0.00123 -0.00041 -0.00159 -0.00069 -0.00154 -0.00063 -0.00139 -0.00049 -0.00071 -0.00067 -0.00073 -0.00071 -0.00067 -0.00073 -0.00056 -0.00052 -0.00058 0.00058 0.00060 0.00057 0.00078 0.00080 0.00077 0.00067 0.00069 0.00066 0.00060 0.00047 -0.00018 -0.00030 -0.00064 -0.00071 0.00017 0.00010 0.00008 0.00006 0.00020 0.00019 -0.00006 0.00004 0.00000 0.00011 0.00003 -0.00010 0.00005 -0.00009 -0.00004 0.00010 -0.00015 -0.00001 2.39465 2.61619 1.92698 1.92629 2.96670 2.95824 2.92418 2.95935 2.91618 2.09440 2.09149 2.91429 2.08589 2.09053 2.69165 2.68130 2.08915 2.08718 2.08594 2.08926 2.08876 2.08953 2.66357 2.07337 2.67552 2.06701 2.67535 2.07106 2.66705 2.07139 2.07054 2.06721 2.12008 2.08935 1.93887 1.95352 1.85558 1.91298 1.88047 1.92033 2.00980 1.89941 1.89021 1.90163 1.89766 1.85940 2.00078 1.88689 1.88936 1.93331 1.90621 1.83997 2.07451 2.15460 2.05391 2.11640 2.14911 2.01588 1.91879 1.94987 1.95241 1.87872 1.88710 1.87415 1.95586 1.92029 1.94897 1.87103 1.88462 1.87974 2.11910 2.08251 2.08156 2.11387 2.09902 2.07028 2.09753 2.09059 2.09506 2.10170 2.08678 2.09470 2.08025 2.10112 2.10181 0.00727 3.08635 3.02581 -0.17829 1.01402 -3.12882 -1.11409 -3.12445 -0.98410 1.03063 -1.02715 1.11320 3.12793 1.00814 -1.15760 3.14056 -1.15976 2.95768 0.97266 3.03403 0.86828 -1.11674 3.02253 -0.13891 -1.10133 2.02042 0.96347 -2.19797 1.68739 -1.39039 -0.39240 2.81300 -2.47713 0.72827 3.10280 -1.09573 1.00597 0.96364 3.04830 -1.13319 -1.05630 1.02836 3.13006 -1.14780 3.05553 0.96918 0.99307 -1.08678 3.11005 3.01215 0.93229 -1.15406 3.11970 -0.02922 -0.00320 3.13107 -3.11847 0.01744 0.00350 3.13940 0.00048 3.14058 -3.13379 0.00631 -0.00110 3.13797 -3.13709 0.00198 0.00201 -3.14013 -3.13808 0.00296 -0.00171 3.14043 -3.14077 0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000017 0.005390 0.001242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.953452e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 7 7 27 28 4 5 6 7 8 15 16 9 17 18 10 11 19 20 21 22 23 24 12 25 13 26 14 29 14 30 31 1.2672 1.3845 1.0197 1.0194 1.5698 1.5655 1.5473 1.566 1.5432 1.1083 1.1068 1.5422 1.1038 1.1063 1.4244 1.4189 1.1055 1.1045 1.1038 1.1056 1.1053 1.1057 1.4095 1.0972 1.4159 1.0938 1.4158 1.096 1.4114 1.0961 1.0957 -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 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 7 7 27 4 4 4 5 5 6 3 3 3 8 8 15 3 3 3 9 9 17 3 3 10 1 1 2 4 4 4 19 19 20 5 5 5 22 22 23 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 27 28 28 5 6 7 6 7 7 8 15 16 15 16 16 9 17 18 17 18 18 10 11 11 2 3 3 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 14 29 29 14 30 30 13 31 31 118.4431 121.4688 119.7077 111.0898 111.9116 106.3152 109.6023 107.7482 110.0435 115.149 108.8253 108.2967 108.9637 108.7274 106.5392 114.6364 108.1059 108.2496 110.7645 109.2292 105.4252 118.8665 123.4388 117.6846 121.2596 123.1393 115.5008 109.931 111.7181 111.8703 107.6454 108.1233 107.381 112.065 110.026 111.6683 107.2008 107.9794 107.6988 121.4123 119.3193 119.2672 121.115 120.2603 118.6239 120.1797 119.7831 120.0371 120.4167 119.5657 120.0173 119.1913 120.3836 120.425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 28 28 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 11 11 3 3 10 10 6 6 25 25 6 6 26 26 10 10 29 29 11 11 30 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 1 3 1 3 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 11 10 11 10 11 1 2 1 2 1 2 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 25 12 25 13 26 13 26 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 0.4011 176.8703 173.2983 -10.2325 58.0587 -179.3023 -63.8663 -179.0737 -56.4348 59.0012 -58.8978 63.7412 179.1772 57.6576 -66.4187 179.8485 -66.531 169.3926 55.6599 173.7344 49.658 -64.0748 173.2468 -7.9372 -63.0454 115.7705 55.2733 -125.9108 96.7717 -79.6237 -22.395 161.2096 -141.8496 41.755 177.8182 -62.7423 57.6798 55.2533 174.6928 -64.8851 -60.4893 58.9502 179.3724 -65.7977 175.0345 55.4971 56.8539 -62.3139 178.1487 172.5449 53.3771 -66.1604 178.7111 -1.7013 -0.173 179.4145 -178.6383 1.0397 0.1907 179.8687 0.023 179.9384 -179.5647 0.3507 -0.0593 179.7899 -179.7425 0.1067 0.1135 -179.91 -179.8017 0.1748 -0.0957 179.9278 -179.9442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:8,9,4,5,14,12,13,10,11,6,7,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:31O1NCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s6;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s2;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286210 0.000000 2.455081 2.473857 0.000000 3.459746 2.981464 1.565430 0.000000 2.758441 3.793873 1.565936 2.571571 0.000000 3.479579 2.956122 1.547977 2.603813 2.529861 0.000000 1.230664 1.379697 1.556022 2.518556 2.530582 2.514714 0.000000 3.608103 3.645759 2.615025 1.527527 3.073307 3.986484 3.071716 0.000000 4.281594 5.067982 2.614990 3.191194 1.526045 3.042935 3.935027 3.788009 0.000000 3.641955 3.503182 2.500239 3.860472 2.994537 1.367543 3.002807 5.108676 3.526575 0.000000 4.659400 3.618846 2.500124 2.822573 3.581753 1.367448 3.547711 4.348446 3.716845 2.415874 0.000000 4.963341 4.530200 3.782051 4.969684 4.291824 2.367353 4.292500 6.336431 4.529342 1.394895 2.789687 0.000000 5.751577 4.620235 3.781874 4.214295 4.720200 2.367210 4.689846 5.741014 4.678838 2.789644 1.394783 2.415961 0.000000 5.877307 5.006000 4.281298 5.111415 5.007574 2.733321 4.991425 6.601589 5.024126 2.415864 2.416010 1.394702 1.395023 0.000000 3.846526 2.664794 2.206652 1.097542 3.530663 2.870471 2.751227 2.122447 4.194771 4.157840 2.776136 5.120251 4.078652 5.088361 0.000000 4.404551 3.972285 2.203107 1.097209 2.856299 2.842462 3.486034 2.118651 2.908758 4.141748 2.720791 5.094632 4.025225 5.047752 1.759196 0.000000 2.707357 4.086512 2.200614 2.778596 1.096503 3.490533 2.779792 2.685061 2.144074 4.010548 4.482101 5.347388 5.709454 6.070481 3.783509 3.170621 0.000000 2.615353 4.014592 2.205454 3.523975 1.097983 2.811633 2.710861 4.032575 2.129134 2.747118 4.063063 4.022686 5.014273 4.997939 4.371490 3.887669 1.729116 0.000000 4.609829 4.325282 3.543711 2.157974 4.097680 4.759437 4.005286 1.095453 4.614607 5.982549 4.857872 7.126026 6.211806 7.223478 2.383609 2.461103 3.726133 5.096215 0.000000 3.891059 4.442245 2.953451 2.183679 2.824842 4.357261 3.588559 1.093534 3.322612 5.370885 4.832277 6.632409 6.204150 6.986519 3.048200 2.441956 2.198827 3.798520 1.759470 0.000000 3.035102 3.225838 2.858891 2.185320 3.374137 4.315702 2.721273 1.093585 4.416452 5.289771 4.863082 6.579714 6.241737 6.984387 2.536259 3.052592 2.855008 4.134854 1.766180 1.778126 0.000000 4.811715 5.327195 2.891547 2.890482 2.179136 3.428913 4.321489 3.381634 1.093612 4.222928 3.771265 5.175922 4.814308 5.427903 3.891975 2.313532 2.526222 3.056718 4.009310 2.875410 4.220085 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13244 0.85924 0.97041 0.83730 1.03938 1.27606 1.09265 0.31835 0.40877 0.28583 1.15911 0.83125 0.82500 0.72221 1.12469 0.99791 1.02708 0.43043 0.23237 0.26671 1.17435 0.81379 0.71966 0.59927 0.86158 0.84909 0.87665 -0.05204 0.03051 -0.00998 1.17426 0.81414 0.72179 0.64520 0.87860 0.91627 0.87476 0.08889 0.18862 0.15518 1.17426 0.81416 0.72241 0.65042 0.92564 0.86938 0.87646 0.19491 0.07491 0.15127 1.17433 0.81379 0.75374 0.37564 0.90240 0.80871 0.91406 -0.13823 0.11571 -0.17279 1.17455 0.81393 0.78931 0.25686 0.77262 0.89586 0.81433 0.13697 0.14730 0.06107 1.17419 0.81428 0.72180 0.70529 0.86953 0.93327 0.92713 0.13543 0.24207 0.21967 1.17420 0.81431 0.72285 0.69180 0.92503 0.88090 0.92256 0.22732 0.14860 0.22419 1.17428 0.81398 0.75077 0.52463 0.93768 0.80652 0.91839 0.05276 0.20554 0.19853 1.17428 0.81396 0.74839 0.54153 0.93576 0.80838 0.92017 0.02445 0.24127 0.22653 1.17438 0.81406 0.75483 0.52925 0.93367 0.78662 0.90445 0.02907 0.22175 0.12121 1.17438 0.81404 0.75378 0.52682 0.93377 0.78543 0.90546 0.04219 0.21083 0.12441 1.17437 0.81412 0.75478 0.51958 0.94472 0.79337 0.89097 0.14685 0.19213 0.01654 0.52089 0.28468 0.51861 0.26219 0.51820 0.24617 0.51773 0.25680 0.51510 0.27113 0.51623 0.25572 0.51501 0.24256 0.51763 0.26914 0.51499 0.26522 0.51500 0.24913 0.51960 0.21703 0.52401 0.20769 0.49209 0.18360 0.49502 0.18270 0.52110 0.24649 0.52182 0.24802 0.52055 0.24635 1.8433 -0.3048 -3.0503 3.5770 -86.7971 -83.3633 -80.6536 4.4287 5.6516 -4.0042 -3.1924 0.2413 2.9510 4.4287 5.6516 -4.0042 58.1615 37.6796 -2.9554 -1.3889 -3.8198 -10.4859 16.3738 4.3161 -15.0084 18.8048 -2018.7157 -803.1653 -670.5010 12.1547 0.4104 -50.8258 -30.4217 -11.2437 10.2133 -517.0763 -462.5439 -248.4344 1.2961 21.4976 4.2323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:8,9,4,5,14,12,13,10,11,6,7,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:31O1NCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s6;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s2;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311551 0.000000 2.495537 2.497174 0.000000 3.325840 3.151021 1.569819 0.000000 2.812269 3.778608 1.565502 2.585293 0.000000 3.666542 2.865863 1.547340 2.582928 2.543701 0.000000 1.267183 1.384472 1.565986 2.509548 2.529376 2.550987 0.000000 3.300463 3.838903 2.627679 1.543169 3.115135 3.984890 3.024273 0.000000 4.323058 5.081509 2.615714 3.099094 1.542182 3.146662 3.944507 3.678691 0.000000 3.973664 3.248143 2.559524 3.904142 3.111573 1.424377 3.051526 5.174776 3.827405 0.000000 4.911194 3.755537 2.612878 2.933365 3.639083 1.418884 3.717926 4.474852 3.776654 2.433112 0.000000 5.336283 4.319192 3.871377 5.051635 4.409318 2.471512 4.384028 6.434673 4.854342 1.409518 2.818736 0.000000 6.071630 4.715727 3.909622 4.347007 4.799662 2.468628 4.875361 5.889441 4.816541 2.812739 1.415851 2.438326 0.000000 6.257506 4.960013 4.409912 5.238305 5.121072 2.863626 5.153965 6.744261 5.284731 2.448976 2.453567 1.415758 1.411366 0.000000 3.735658 2.874473 2.194440 1.108323 3.535845 2.787567 2.751118 2.172869 4.108777 4.109340 2.840934 5.111742 4.161811 5.141105 0.000000 4.291254 4.119827 2.186368 1.106785 2.835303 2.799074 3.475303 2.168658 2.755802 4.178117 2.767898 5.168969 4.114120 5.150814 1.775318 0.000000 2.461264 4.016472 2.177897 2.852059 1.103809 3.482148 2.644200 2.797671 2.191740 4.053082 4.580971 5.406719 5.817216 6.170080 3.843663 3.268217 0.000000 2.925756 3.937346 2.181589 3.530055 1.106272 2.722282 2.768913 4.125340 2.173924 2.737013 3.985311 3.984427 4.930000 4.938329 4.353733 3.824895 1.758356 0.000000 4.323623 4.610159 3.569953 2.183288 4.127534 4.764487 4.000994 1.105547 4.453460 6.053629 4.987087 7.232285 6.368597 7.374768 2.477177 2.506597 3.843723 5.174213 0.000000 3.501357 4.546460 2.931856 2.205160 2.823099 4.354021 3.475481 1.104508 3.188393 5.442327 4.956537 6.738941 6.356442 7.137382 3.104670 2.522976 2.283178 3.853042 1.783944 0.000000 2.691550 3.410769 2.895566 2.206558 3.468866 4.322584 2.678799 1.103841 4.379994 5.350876 5.000154 6.665664 6.391234 7.119154 2.567804 3.103261 2.975010 4.312531 1.788829 1.779554 0.000000 4.694009 5.407623 2.948213 2.835421 2.209461 3.659560 4.306302 3.189615 1.105607 4.613906 4.035586 5.640625 5.179972 5.889020 3.866642 2.270468 2.544742 3.107162 3.757517 2.633075 4.076963 0.000000 4.866199 5.935581 3.559469 4.126997 2.183489 4.090287 4.712339 4.485405 1.105348 4.525186 4.788166 5.493926 5.715047 6.031039 5.170301 3.810103 2.548184 2.469175 5.264395 3.792930 5.119230 1.779593 0.000000 4.928754 5.259357 2.863591 3.419229 2.204598 2.812446 4.320903 4.350646 1.105740 3.415492 3.178379 4.189578 3.999146 4.447439 4.256194 2.906578 3.118540 2.576374 5.052978 4.057821 5.091668 1.788783 1.785385 0.000000 3.451924 3.208391 2.738011 4.265823 2.974671 2.182480 2.829456 5.301596 3.964143 1.097190 3.430245 2.168569 3.909859 3.437976 4.591271 4.696555 3.745712 2.299554 6.288923 5.463076 5.316744 4.852840 4.487616 3.789420 0.000000 5.194823 4.098262 2.844005 2.542153 3.911280 2.184937 4.026828 4.028010 3.881732 3.434193 1.093841 3.912307 2.164480 3.433135 2.336780 2.155437 4.722879 4.511030 4.325806 4.582455 4.690787 3.830786 4.954667 3.400662 4.348390 0.000000 2.534605 1.019730 3.436035 4.027744 4.584276 3.852597 2.073992 4.472622 5.972743 4.054142 4.739334 5.048586 5.617177 5.758727 3.703865 5.050849 4.667979 4.656451 5.201350 5.183681 3.829775 6.303134 6.764746 6.214780 3.850899 5.077518 0.000000 3.228984 1.019353 2.654672 3.202886 4.101015 2.511751 2.104591 4.204854 5.207560 2.954411 3.099390 3.798672 3.914085 4.219594 2.709792 4.009356 4.553804 4.280086 4.863896 4.983812 3.986943 5.520025 6.145970 5.182816 3.232226 3.483533 1.763292 0.000000 5.861403 4.964303 4.732506 6.027758 5.106838 3.459053 5.052702 7.343631 5.606138 2.173139 3.914667 1.095969 3.434126 2.181487 6.115252 6.195440 6.053486 4.483209 8.196773 7.597571 7.495212 6.488644 6.102926 4.971846 2.490317 5.008273 5.555986 4.532702 0.000000 7.021548 5.571493 4.787435 4.952299 5.697849 3.454947 5.799819 6.476380 5.545055 3.908846 2.176631 3.434859 1.096144 2.177465 4.658334 4.573917 6.695732 5.924560 6.800261 6.984020 7.055994 5.760976 6.451691 4.681124 5.005984 2.480736 6.457136 4.706119 4.344951 0.000000 7.303357 5.934610 5.505489 6.302614 6.174046 3.959316 6.211332 7.819816 6.257408 3.443252 3.448109 2.184972 2.181454 1.095692 6.157111 6.165823 7.234100 5.934525 8.417065 8.216706 8.201563 6.866852 6.943806 5.352571 4.342938 4.336414 6.672592 5.152694 2.518549 2.514599 0.000000 1.0241173 0.5103276 0.4591124 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35325 LenC2= 6698 LenP2D= 22917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.67D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.303349779703 -596.323035688462 -0.019685908759 -596.537849311618 -0.214813623156 -595.618234871248 0.919614440370 -596.560835851010 -0.942600979762 -596.655033123551 -0.094197272540 -596.656061188722 -0.001028065171 -596.656215536815 -0.000154348093 -596.656235496518 -0.000019959703 -596.656211264819 0.000024231700 -596.656210079765 0.000001185054 -596.656211768404 -0.000001688639 -596.656211726818 0.000000041586 -596.656211787069 -0.000000060251 -596.656211788704 -0.000000001635 -596.656211788703 0.000000000001 -596.656211788696 0.000000000007 -596.656211789 17 5.943605741756e+02 -3.236706119680e+03 1.121654739997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.25191582e-01 -1.19913048e-01 -1.20007337e+00 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 8 7 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 -0.027451027 0.016468897 0.037115309 0.001500255 0.005071832 -0.009145657 -0.005714166 -0.006947823 0.005992181 0.000116582 -0.001029013 0.003182266 -0.001694855 0.003182323 0.001845473 -0.073686144 -0.007673820 -0.007490084 0.021685001 -0.015004150 -0.027940479 -0.002399737 0.000562365 0.000496918 0.000034907 -0.002056609 -0.002125457 0.025121438 0.013192913 0.021519073 0.029239362 -0.008032956 -0.023651693 0.005926218 0.006133355 0.011914086 0.011059532 -0.003391080 -0.009438258 0.014668227 -0.000187607 -0.002393829 0.005092468 0.003786508 -0.004411004 0.006541809 -0.004448785 0.000388461 -0.005644755 0.002781532 -0.002151176 0.001814030 0.007051694 0.000923857 -0.002453868 -0.001998092 -0.006066148 -0.002966354 -0.003036717 0.005461212 -0.004242668 0.005759176 0.002656820 -0.000776884 -0.006132757 -0.005958485 -0.002425659 -0.003341709 0.005267769 0.007209230 -0.000079138 -0.001144536 -0.006966704 0.001306616 0.003793820 -0.008729250 -0.002308148 -0.001767635 -0.003488220 0.003517706 0.004291703 0.003896660 -0.003928352 -0.000605669 0.003844725 0.002716236 0.004938444 0.004049664 -0.002349768 -0.005301396 0.006840183 0.000415370 -0.000195884 0.073686144 0.012274532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.671958956024 -596.671983273787 -0.000024317763 -596.671982868390 0.000000405397 -596.671983442090 -0.000000573700 -596.671983455513 -0.000000013423 -596.671983469188 -0.000000013674 -596.671983469646 -0.000000000458 -596.671983469665 -0.000000000020 -596.671983469657 0.000000000008 -596.671983470 9 5.935162038219e+02 -3.211320367588e+03 1.109440479369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 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 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 -18.729455 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0.460246 0.474410 0.479066 0.498315 0.509611 0.527422 0.538109 0.561585 0.568260 0.584687 0.589425 0.598996 0.614814 0.623912 0.641730 0.650819 0.656920 0.692419 0.722620 0.783586 0.813766 0.829247 0.863739 0.875610 0.900956 0.921206 0.935135 0.949340 0.960779 0.974649 0.990892 1.010523 1.021687 1.051372 1.053206 1.069703 1.103846 1.108256 1.119622 1.129509 1.150419 1.166089 1.178456 1.192503 1.213206 1.242573 1.309393 1.317864 1.354733 1.373966 1.424135 1.483648 1.523523 1.758404 22.320505 22.486571 22.552855 22.558210 22.588928 22.606953 22.644686 22.664447 22.682593 22.697103 22.744603 22.778707 31.474963 41.585383 29.117182 22.045424 15.957429 15.957887 15.954953 15.955454 15.955420 15.956234 15.954423 15.954371 15.957472 15.957445 15.956783 15.957250 2.481469 2.108077 1.489001 1.420320 1.529252 1.569737 1.425943 1.500821 1.312169 1.557520 1.504221 1.500023 1.439210 1.177969 1.197004 1.331491 1.149218 1.119382 1.211220 1.408904 1.169782 1.218038 1.034691 1.994237 1.378441 1.157646 1.146514 1.215927 1.279460 1.255465 1.239373 1.280567 1.323996 1.314910 1.370237 1.320414 1.743698 2.244026 1.407566 1.422861 2.118439 1.304369 1.536320 1.234894 1.111326 1.153103 1.297660 1.174881 1.123154 1.195768 1.197711 1.163822 1.103472 1.116027 1.204798 1.226615 1.209147 1.074376 1.105601 1.294749 1.272028 1.562574 1.162828 1.350828 1.539289 1.337230 1.073539 1.234255 1.309317 1.415886 1.541623 1.351944 1.414182 1.524307 1.521817 1.623991 1.719635 1.501318 1.600334 1.461242 1.638925 1.772603 1.879265 1.714047 1.888050 1.919223 2.247163 1.916825 2.190880 2.190330 2.064904 2.118941 2.510363 2.127072 2.030938 2.356503 2.751136 2.182857 2.167988 1.993379 2.025434 1.940914 2.168294 1.972331 2.196578 2.922745 1.782098 2.215326 1.998941 2.326045 2.722011 2.513070 2.638331 2.901258 2.686812 2.673396 2.976795 2.919521 2.977807 2.982149 3.044582 2.869940 2.993865 3.056681 2.975622 3.097330 2.730442 2.767345 2.656949 2.778545 2.735941 2.628077 2.581993 2.700265 2.614515 2.585262 2.703443 2.692645 2.746995 2.992549 2.820359 3.097343 2.996070 3.193483 3.041414 5.203596 57.408177 57.401256 57.408087 57.406778 57.408069 57.407857 57.395580 57.379080 57.397082 57.391915 57.399533 57.381688 80.073698 105.842384 5.935162038219D+02 PT1937S Fri May 5 15:46:44 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 O N 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 -0.220420 -0.616780 0.137133 -0.457724 -0.453826 0.452648 0.137201 -0.742650 -0.731760 -0.383069 -0.434709 -0.269307 -0.271109 -0.247426 0.194434 0.219198 0.235632 0.225469 0.213768 0.228046 0.242425 0.213229 0.219789 0.235877 0.263368 0.268300 0.324314 0.322286 0.232411 0.230157 0.233095 0.00000 -9.91204 -9.91159 -9.91113 -9.90982 -9.90845 -9.89957 -9.88613 -9.87826 -9.87683 -0.94187 -0.82435 -0.78504 -0.74186 -0.68178 -0.67724 -0.66794 -0.62357 -0.56690 -0.54926 -0.54407 -0.53603 -0.49893 -0.47859 -0.46501 -0.42583 -0.41666 -0.41014 -0.39726 -0.38563 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1.42413 1.48365 1.52352 1.75840 22.32050 22.48657 22.55286 22.55821 22.58893 22.60695 22.64469 22.66445 22.68259 22.69710 22.74460 22.77871 31.47496 41.58538 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 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 -18.72946 -14.01754 -9.99866 -9.92620 -9.92104 -9.91204 -9.91159 -9.91113 -9.90982 -9.90845 -9.89957 -9.88613 -9.87826 -9.87683 -0.94187 -0.82435 -0.78504 -0.74186 -0.68178 -0.67724 -0.66794 -0.62357 -0.56690 -0.54926 -0.54407 -0.53603 -0.49893 -0.47859 -0.46501 -0.42583 -0.41666 -0.41014 -0.39726 -0.38563 -0.37830 -0.37364 -0.35302 -0.34382 -0.33619 -0.33053 -0.32550 -0.31730 -0.30946 -0.30687 -0.29923 -0.29273 -0.27564 -0.27229 -0.23278 -0.23198 -0.22232 -0.19483 -0.04656 -0.04278 -0.02215 0.05835 0.08344 0.08605 0.08689 0.10532 0.10743 0.11893 0.12614 0.13138 0.13320 0.14567 0.14856 0.15379 0.15816 0.16221 0.16755 0.17158 0.17875 0.18833 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0.12849 1.17442 0.81415 0.75458 0.54239 0.93723 0.79985 0.86626 0.13891 0.16833 0.04832 0.51458 0.27916 0.51539 0.27026 0.51128 0.23842 0.51577 0.27299 0.51085 0.28043 0.51174 0.26341 0.50984 0.24072 0.51269 0.27082 0.51058 0.27077 0.51034 0.25700 0.51583 0.24182 0.51884 0.23095 0.48888 0.18523 0.48907 0.17482 0.51603 0.25639 0.51617 0.25823 0.51573 0.25429 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 O N 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 -0.254499 -0.614334 0.155514 -0.441555 -0.438391 0.353778 0.147237 -0.734020 -0.727708 -0.358497 -0.415207 -0.252611 -0.245942 -0.244444 0.206263 0.214350 0.250306 0.211240 0.208718 0.224843 0.249438 0.216488 0.218652 0.232661 0.242348 0.250212 0.325886 0.336110 0.227588 0.225594 0.229982 0.00000 1.09213453e+00 2.02226776e-02 -9.21966770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7759 0.0514 -2.3434 3.6332 -89.5269 -81.1300 -82.6819 5.4900 4.4811 -1.7777 -5.0806 3.3163 1.7643 5.4900 4.4811 -1.7777 78.1320 43.6481 7.3180 2.4482 -6.6892 -12.3711 16.1715 3.2296 -9.3397 17.5694 -2188.3607 -839.1231 -627.1353 8.5681 27.0628 -76.8197 -32.1406 2.6681 9.2485 -550.0105 -480.8327 -246.1577 3.1514 21.6481 -5.4115 0 -596.6719835 5.636E-9 2.384E-5 -3.7773061,2.4655553,1.3117508,4.0816598,3.3315695,-1.32166 C01 [X(C12H17N1O1)] 1.0921345 0.0202227 -0.9219668 @ -0.000043006 -0.000028122 -0.000035816 0.000012317 -0.000032017 -0.000004593 -0.000034884 -0.000033570 -0.000006536 -0.000030538 -0.000021712 -0.000008131 -0.000032691 0.000026020 -0.000038840 0.000049705 -0.000030335 0.000055790 0.000100668 0.000092562 0.000066187 -0.000002545 -0.000004897 -0.000035030 0.000020495 -0.000005241 0.000010759 -0.000015388 0.000013863 -0.000016382 0.000001566 0.000015304 -0.000013063 -0.000008192 0.000011622 -0.000006778 -0.000005408 0.000001316 0.000022158 0.000006810 -0.000010580 0.000006281 -0.000011083 -0.000027089 0.000005369 -0.000014240 -0.000001509 -0.000006294 0.000000718 0.000010626 -0.000003776 -0.000009318 -0.000011872 0.000009433 -0.000006441 0.000011006 0.000016141 0.000008096 0.000005117 -0.000025219 0.000004960 -0.000002890 -0.000010809 0.000006210 0.000012051 0.000010066 -0.000008197 0.000017664 -0.000011114 -0.000013479 0.000005958 0.000010721 0.000002386 0.000009439 -0.000011246 0.000038431 0.000005754 0.000019019 0.000004493 -0.000011458 -0.000008092 -0.000002516 -0.000003295 -0.000015417 -0.000008653 -0.000008612 0.000001781 -0.000000104 -0.000001469 0.000015881 -0.000010174 -0.000003633 0.000007551 174.13449999999995 AuxInfo=1/0/N:8,9,4,5,14,12,13,10,11,6,7,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:31O1NCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s6;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s2;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000035390 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:8,9,4,5,14,12,13,10,11,6,7,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:31O1NCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s6;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s2;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31820.inp" -scrdir="/scratch/" chk=000035390-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 000035390 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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| 0.000205 0.000055 0.040472 0.013504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.931082e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.6917318951 174 404 174 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:8,9,4,5,14,12,13,10,11,6,7,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:31O1NCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s6;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s2;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311552 0.000000 2.495537 2.497175 0.000000 3.325840 3.151022 1.569819 0.000000 2.812269 3.778609 1.565503 2.585293 0.000000 3.666541 2.865862 1.547340 2.582928 2.543701 0.000000 1.267183 1.384472 1.565986 2.509548 2.529376 2.550986 0.000000 3.300463 3.838904 2.627678 1.543169 3.115135 3.984890 3.024273 0.000000 4.323057 5.081509 2.615713 3.099093 1.542181 3.146662 3.944506 3.678691 0.000000 3.973663 3.248142 2.559524 3.904142 3.111573 1.424377 3.051526 5.174776 3.827405 0.000000 4.911194 3.755536 2.612878 2.933366 3.639083 1.418884 3.717926 4.474852 3.776654 2.433112 0.000000 5.336282 4.319192 3.871377 5.051635 4.409318 2.471511 4.384027 6.434673 4.854342 1.409518 2.818735 0.000000 6.071630 4.715727 3.909622 4.347007 4.799662 2.468628 4.875361 5.889442 4.816540 2.812739 1.415851 2.438326 0.000000 6.257505 4.960012 4.409912 5.238305 5.121072 2.863625 5.153964 6.744261 5.284730 2.448975 2.453567 1.415758 1.411365 0.000000 3.735658 2.874472 2.194439 1.108323 3.535845 2.787567 2.751118 2.172869 4.108776 4.109339 2.840934 5.111742 4.161811 5.141105 0.000000 4.291254 4.119827 2.186368 1.106785 2.835303 2.799074 3.475302 2.168658 2.755802 4.178117 2.767899 5.168969 4.114120 5.150813 1.775318 0.000000 2.461264 4.016472 2.177897 2.852059 1.103809 3.482148 2.644200 2.797671 2.191739 4.053082 4.580971 5.406719 5.817216 6.170079 3.843663 3.268217 0.000000 2.925755 3.937345 2.181589 3.530055 1.106272 2.722281 2.768912 4.125340 2.173924 2.737013 3.985311 3.984427 4.930000 4.938328 4.353733 3.824895 1.758356 0.000000 4.323624 4.610159 3.569953 2.183288 4.127534 4.764487 4.000994 1.105548 4.453460 6.053629 4.987087 7.232285 6.368598 7.374767 2.477178 2.506597 3.843724 5.174213 0.000000 3.501357 4.546460 2.931855 2.205160 2.823099 4.354021 3.475480 1.104508 3.188393 5.442327 4.956537 6.738940 6.356442 7.137381 3.104670 2.522976 2.283178 3.853042 1.783944 0.000000 2.691550 3.410768 2.895565 2.206558 3.468866 4.322583 2.678799 1.103840 4.379993 5.350876 5.000154 6.665663 6.391234 7.119153 2.567803 3.103261 2.975011 4.312531 1.788829 1.779554 0.000000 4.694009 5.407623 2.948212 2.835421 2.209461 3.659560 4.306301 3.189615 1.105607 4.613906 4.035586 5.640624 5.179972 5.889019 3.866642 2.270467 2.544742 3.107162 3.757517 2.633075 4.076963 0.000000 4.866198 5.935581 3.559468 4.126997 2.183488 4.090287 4.712339 4.485405 1.105348 4.525186 4.788166 5.493926 5.715047 6.031039 5.170301 3.810103 2.548183 2.469176 5.264395 3.792930 5.119229 1.779593 0.000000 4.928754 5.259357 2.863591 3.419229 2.204599 2.812446 4.320903 4.350646 1.105740 3.415492 3.178379 4.189579 3.999146 4.447439 4.256194 2.906578 3.118540 2.576375 5.052978 4.057821 5.091668 1.788783 1.785385 0.000000 3.451923 3.208391 2.738012 4.265823 2.974671 2.182480 2.829455 5.301596 3.964143 1.097190 3.430245 2.168569 3.909859 3.437976 4.591271 4.696555 3.745712 2.299553 6.288923 5.463075 5.316744 4.852839 4.487616 3.789420 0.000000 5.194823 4.098263 2.844006 2.542154 3.911281 2.184937 4.026828 4.028011 3.881733 3.434193 1.093841 3.912307 2.164480 3.433134 2.336781 2.155438 4.722879 4.511031 4.325806 4.582456 4.690788 3.830786 4.954668 3.400663 4.348391 0.000000 2.534605 1.019730 3.436035 4.027744 4.584276 3.852596 2.073992 4.472621 5.972742 4.054143 4.739334 5.048586 5.617178 5.758727 3.703864 5.050849 4.667979 4.656451 5.201350 5.183680 3.829775 6.303133 6.764746 6.214780 3.850900 5.077519 0.000000 3.228984 1.019353 2.654673 3.202886 4.101016 2.511751 2.104591 4.204854 5.207560 2.954412 3.099390 3.798672 3.914086 4.219594 2.709791 4.009357 4.553805 4.280087 4.863897 4.983812 3.986942 5.520024 6.145970 5.182817 3.232227 3.483534 1.763292 0.000000 5.861403 4.964303 4.732507 6.027758 5.106839 3.459053 5.052702 7.343632 5.606138 2.173140 3.914667 1.095969 3.434126 2.181487 6.115252 6.195440 6.053486 4.483209 8.196774 7.597571 7.495212 6.488644 6.102927 4.971846 2.490317 5.008273 5.555986 4.532703 0.000000 7.021548 5.571492 4.787435 4.952300 5.697849 3.454948 5.799819 6.476381 5.545055 3.908846 2.176631 3.434860 1.096144 2.177465 4.658334 4.573917 6.695733 5.924561 6.800261 6.984020 7.055994 5.760976 6.451692 4.681124 5.005985 2.480735 6.457136 4.706119 4.344952 0.000000 7.303356 5.934609 5.505489 6.302614 6.174046 3.959316 6.211332 7.819816 6.257408 3.443252 3.448108 2.184971 2.181454 1.095692 6.157111 6.165823 7.234100 5.934524 8.417065 8.216706 8.201562 6.866851 6.943806 5.352572 4.342938 4.336414 6.672591 5.152694 2.518548 2.514599 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:8,9,4,5,14,12,13,10,11,6,7,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:31O1NCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s6;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s2;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0241175 0.5103276 0.4591125 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= 7021 NPrTT= 35325 LenC2= 6698 LenP2D= 22917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.67D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.338714426140 -596.315170926405 0.023543499735 -596.533954715431 -0.218783789026 -596.436108931859 0.097845783572 -596.637286526075 -0.201177594216 -596.670938213575 -0.033651687500 -596.671524087524 -0.000585873949 -596.671905080861 -0.000380993337 -596.671923353442 -0.000018272581 -596.671925674426 -0.000002320984 -596.671992584645 -0.000066910218 -596.671992846072 -0.000000261427 -596.671992820243 0.000000025829 -596.671992886561 -0.000000066317 -596.671992892550 -0.000000005990 -596.671992893084 -0.000000000533 -596.671992893160 -0.000000000076 -596.671992893182 -0.000000000022 -596.671992893 18 5.935161873815e+02 -3.211320478414e+03 1.109440566244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596595. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 2.63D+02 7.54D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 6.90D+01 1.44D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 1.96D-01 4.76D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 6.97D-05 7.02D-04. 47 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 9.48D-09 1.62D-05. 4 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 1.17D-12 1.29D-07. 1 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 6.73D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 424 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.933 1.813 113.539 -5.482 11.414 120.064 291.842 -0.274 187.551 -28.270 42.985 234.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1786.900S Fri May 5 15:54:20 2017 -18.72946 -14.01755 -9.99867 -9.92620 -9.92104 -9.91204 -9.91158 -9.91113 -9.90982 -9.90844 -9.89957 -9.88613 -9.87826 -9.87683 -0.94187 -0.82435 -0.78504 -0.74186 -0.68178 -0.67724 -0.66794 -0.62357 -0.56690 -0.54926 -0.54406 -0.53603 -0.49893 -0.47859 -0.46501 -0.42583 -0.41666 -0.41014 -0.39726 -0.38563 -0.37830 -0.37364 -0.35302 -0.34382 -0.33619 -0.33053 -0.32549 -0.31729 -0.30945 -0.30687 -0.29923 -0.29273 -0.27564 -0.27229 -0.23277 -0.23198 -0.22232 -0.19483 -0.04656 -0.04278 -0.02215 0.05835 0.08344 0.08605 0.08689 0.10532 0.10743 0.11894 0.12614 0.13138 0.13320 0.14568 0.14856 0.15379 0.15816 0.16220 0.16755 0.17158 0.17875 0.18833 0.19023 0.19914 0.21074 0.22275 0.22565 0.23138 0.23839 0.24594 0.25503 0.26313 0.26559 0.29209 0.30188 0.30613 0.31845 0.32255 0.32405 0.33595 0.34756 0.35331 0.35477 0.36939 0.37380 0.38051 0.39737 0.40452 0.40621 0.41543 0.42709 0.43244 0.44827 0.45154 0.46024 0.47442 0.47906 0.49831 0.50961 0.52743 0.53811 0.56160 0.56827 0.58468 0.58944 0.59900 0.61481 0.62392 0.64172 0.65082 0.65694 0.69242 0.72261 0.78358 0.81377 0.82925 0.86374 0.87561 0.90096 0.92121 0.93514 0.94933 0.96078 0.97466 0.99090 1.01052 1.02169 1.05139 1.05321 1.06970 1.10385 1.10826 1.11961 1.12951 1.15042 1.16609 1.17846 1.19251 1.21321 1.24258 1.30940 1.31788 1.35473 1.37397 1.42414 1.48364 1.52353 1.75841 22.32051 22.48657 22.55286 22.55821 22.58893 22.60696 22.64469 22.66445 22.68260 22.69710 22.74460 22.77871 31.47496 41.58538 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 O N 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 -0.254488 -0.614255 0.155387 -0.441410 -0.438315 0.353761 0.147126 -0.734013 -0.727674 -0.358358 -0.415286 -0.252658 -0.245978 -0.244438 0.206241 0.214334 0.250294 0.211231 0.208710 0.224837 0.249419 0.216484 0.218644 0.232657 0.242344 0.250233 0.325879 0.336110 0.227598 0.225606 0.229979 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 O N C C C C C C C C C C C C -0.254488 0.047734 0.155387 -0.020835 0.023210 0.353761 0.147126 -0.051046 -0.059890 -0.116014 -0.165054 -0.025060 -0.020372 -0.014459 0.00000 1.10035026e+00 -4.99318741e-02 -9.10900650e-01 1.66932925e+02 1.81302992e+00 1.13539016e+02 -5.48174761e+00 1.14138596e+01 1.20063622e+02 -16.2361 -11.0359 -0.0004 0.0004 0.0006 10.4214 36.7331 55.6016 78.9876 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.6395 55.5545 78.9522 97.5947 120.6189 150.3229 177.5308 195.8678 216.3173 252.3840 309.1129 314.7412 326.1628 355.7468 381.3474 402.6305 412.9004 492.7374 535.5177 557.5565 577.6756 604.5827 616.7247 668.6329 705.9895 724.7890 752.6294 764.3923 797.1123 854.1099 878.1019 906.0792 925.7687 942.3293 978.0610 989.7203 995.8407 1026.0273 1027.5412 1046.9403 1056.4015 1074.5225 1083.5679 1104.0789 1141.9105 1159.5070 1173.5919 1196.7737 1204.8109 1276.3489 1279.5865 1307.5383 1322.9275 1332.4553 1336.5755 1375.1248 1391.8390 1399.3466 1432.0615 1463.6611 1469.3652 1479.3401 1480.9954 1482.5950 1488.4544 1494.4332 1576.7387 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