Gaussian 09 GINC-KIMIK2073 CBGUSER 000097338 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.18729999999988 0 1 AuxInfo=1/0/N:19,17,18,12,13,15,16,10,11,14,9,5,6,7,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;;s5;s2s5;s1s3s6;s7;s5;s6;s10;s11s12;s1s4;s9;s9;s15;s16;s17s18;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22947.inp" -scrdir="/scratch/" chk=000097338.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 000097338 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 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 1 1 1 2 3 3 4 5 5 5 6 6 7 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 2 8 14 7 4 8 14 6 7 10 8 11 9 15 16 12 20 13 21 13 22 23 24 17 25 18 26 19 27 19 28 29 1.3547 1.3707 1.3633 1.3071 1.3812 1.3152 1.3145 1.4058 1.5056 1.3975 1.4433 1.3958 1.4768 1.3897 1.3896 1.3969 1.0855 1.3943 1.0867 1.3953 1.0866 1.0863 1.0806 1.3949 1.0867 1.3948 1.0867 1.3947 1.0861 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 8 1 4 3 6 6 7 5 5 8 2 2 5 1 1 3 7 7 15 5 5 12 6 6 13 10 10 13 11 11 12 1 1 4 9 9 17 9 9 18 15 15 19 16 16 19 17 17 18 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 14 14 7 8 14 7 10 10 8 11 11 5 9 9 3 6 6 15 16 16 12 20 20 13 21 21 13 22 22 12 23 23 4 24 24 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29 126.8855 127.6074 105.5058 115.7248 107.5175 107.6844 117.1155 119.6075 123.2677 116.9153 120.4413 122.6384 124.342 116.2694 119.3884 109.5633 118.9962 131.4383 119.6414 119.6168 120.7417 119.7327 121.9297 118.3366 119.6078 121.0728 119.3187 120.4381 119.7773 119.7847 120.1633 119.9354 119.9002 109.7291 123.5876 126.6832 119.6313 120.889 119.4797 119.635 120.8911 119.4738 119.9949 120.0078 119.9972 119.9904 120.0102 119.9994 120.0066 120.0049 119.9886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 2 2 14 14 2 2 8 8 1 1 8 4 4 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 2 2 5 5 7 7 16 16 7 7 15 15 5 5 20 20 6 6 21 21 10 10 22 22 9 9 25 25 9 9 26 26 15 15 27 27 16 16 28 28 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 2 2 8 8 8 8 14 14 14 14 7 7 4 8 8 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 7 3 6 3 6 4 24 4 24 5 9 14 1 6 1 24 8 11 8 11 2 9 2 9 12 20 12 20 1 3 1 3 13 21 13 21 15 16 15 16 17 25 17 25 18 26 18 26 13 22 13 22 12 23 12 23 11 23 11 23 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 29 -0.124 -179.6499 -179.5678 0.9137 0.0425 -179.4761 179.5587 -0.3426 -0.0478 -179.9491 -1.1998 178.6853 -0.0082 -0.0219 179.4163 0.0354 179.9329 -0.806 179.9837 178.123 -1.0873 1.6936 -178.1881 -177.1927 2.9256 1.0399 -179.3306 179.8997 -0.4708 -0.3334 -179.7283 178.8581 -0.5367 0.4183 -179.8874 -178.7456 0.9487 -89.8994 90.1165 89.9918 -89.9924 -179.98 0.0049 0.004 179.9889 179.9896 -0.0115 0.0056 -179.9955 -0.3368 179.6615 -179.9795 0.0188 0.2944 179.9352 -179.4053 0.2355 -0.3368 -179.9778 179.6649 0.024 -0.0137 179.9904 -179.9989 0.0053 -0.0053 -179.9928 179.9957 0.0082 0.014 179.9995 -179.9902 -0.0046 -0.0044 -179.99 179.9831 -0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 8185 LenP2D= 27444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.87D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00563 0.01268 0.01619 0.01771 0.01798 0.01971 0.01977 0.02079 0.02104 0.02139 0.02146 0.02154 0.02154 0.02156 0.02157 0.02157 0.02160 0.02177 0.02180 0.02196 0.02307 0.02392 0.02476 0.02850 0.03174 0.04367 0.14218 0.14722 0.15861 0.15993 0.15999 0.16000 0.16004 0.16018 0.16062 0.16081 0.20267 0.21114 0.21984 0.22018 0.22033 0.23283 0.23645 0.24259 0.24511 0.24866 0.25713 0.27255 0.30651 0.32340 0.34306 0.35055 0.35195 0.35202 0.35233 0.35251 0.35270 0.35282 0.35366 0.35498 0.36069 0.37444 0.38943 0.41144 0.42257 0.42495 0.43114 0.43328 0.43785 0.45806 0.46069 0.46409 0.46686 0.46886 0.47546 0.47832 0.49735 0.50919 0.56548 0.59491 0.61518 RFO step: Lambda=-1.68425694D-06. 1 2 3 0.00223603 0.00000421 0.00000000 0.00000177 0.00000051 0.00000051 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 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 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 2.62684 2.66495 2.62442 2.54138 2.70136 2.56433 2.55462 2.72338 2.78819 2.69559 2.72332 2.68171 2.82345 2.68515 2.68357 2.65436 2.06548 2.65263 2.06743 2.68735 2.06921 2.06929 2.05000 2.66746 2.06992 2.66547 2.06828 2.67214 2.07000 2.67324 2.06983 2.07014 2.22013 2.21393 1.84847 2.00904 1.86166 1.88313 2.07904 2.05936 2.14393 2.04312 2.10995 2.12952 2.15805 1.98237 2.14276 1.91465 2.05430 2.31387 2.12058 2.08386 2.07740 2.10639 2.08747 2.08907 2.08932 2.07022 2.12355 2.10348 2.08912 2.09055 2.09667 2.09427 2.09205 1.91687 2.15945 2.20686 2.10067 2.09415 2.08754 2.10308 2.07582 2.10429 2.09900 2.08834 2.09580 2.09754 2.08981 2.09583 2.08850 2.09654 2.09812 -0.03578 -3.13267 -3.10648 0.06060 -0.00209 -3.11820 3.10783 -0.02969 0.00327 -3.13426 -0.03182 3.11378 0.00183 0.00020 3.11116 -0.00319 3.13419 -0.04261 3.13526 3.05581 -0.04950 0.07111 -3.07485 -3.02512 0.11211 0.04332 -3.07378 3.14003 0.02292 -0.01624 -3.12526 3.08862 -0.02039 0.01859 -3.13722 -3.08489 0.04249 -2.30495 0.78035 0.84061 -2.35728 3.09862 0.00101 0.01312 -3.08450 -3.10567 0.03437 -0.01897 3.12107 -0.00668 -3.13939 3.11040 -0.02231 0.01943 3.13977 -3.10750 0.01284 -0.02566 3.13715 3.10704 -0.01333 0.00253 -3.12867 3.10032 -0.03089 0.00916 -3.13340 -3.13085 0.00978 -0.01252 3.13563 3.11864 -0.01639 0.00669 -3.14147 -3.13393 0.00110 0.00001 0.00024 -0.00002 0.00011 0.00005 0.00034 0.00003 0.00019 -0.00003 0.00010 -0.00013 0.00002 -0.00015 0.00006 -0.00011 -0.00003 0.00005 -0.00003 0.00004 0.00009 0.00002 0.00003 0.00002 0.00012 0.00002 0.00009 0.00003 0.00004 0.00002 0.00002 0.00004 0.00003 0.00006 -0.00003 -0.00003 -0.00008 -0.00003 0.00003 0.00005 0.00001 -0.00006 -0.00004 -0.00004 0.00008 0.00002 0.00009 -0.00011 -0.00007 -0.00001 0.00008 -0.00027 0.00022 0.00005 -0.00002 -0.00008 0.00010 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00011 -0.00005 -0.00005 -0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00004 -0.00004 -0.00004 -0.00009 0.00004 0.00000 0.00008 0.00004 -0.00004 -0.00001 -0.00008 -0.00005 0.00009 -0.00001 -0.00001 -0.00004 0.00000 0.00006 0.00002 0.00005 0.00001 0.00006 0.00002 -0.00009 0.00001 -0.00011 -0.00001 -0.00005 -0.00004 -0.00003 -0.00001 0.00000 -0.00005 0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00011 -0.00010 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00005 0.00004 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00003 0.00004 0.00003 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00005 0.00001 -0.00002 -0.00002 -0.00006 0.00012 0.00000 0.00000 0.00002 0.00005 0.00002 0.00009 0.00000 -0.00005 0.00001 -0.00001 0.00006 0.00003 0.00003 -0.00004 0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00003 0.00010 0.00001 0.00007 0.00002 -0.00005 0.00003 0.00003 -0.00007 0.00006 0.00002 0.00013 -0.00001 0.00003 -0.00009 -0.00007 0.00016 0.00011 0.00008 -0.00019 -0.00004 -0.00024 0.00028 0.00002 0.00001 -0.00002 0.00043 -0.00037 -0.00006 0.00002 0.00010 -0.00012 -0.00001 -0.00002 0.00003 0.00004 -0.00009 0.00005 -0.00004 -0.00001 0.00005 -0.00007 -0.00004 0.00011 0.00002 -0.00008 0.00004 0.00004 -0.00005 0.00001 0.00001 0.00003 -0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00027 -0.00021 -0.00019 -0.00058 0.00021 -0.00017 0.00006 0.00023 -0.00034 -0.00017 0.00038 -0.00093 -0.00019 -0.00002 0.00045 0.00033 0.00016 0.00035 0.00028 0.00039 0.00032 -0.00070 0.00073 -0.00073 0.00069 -0.00023 0.00004 -0.00019 0.00008 0.00022 -0.00028 0.00030 -0.00020 -0.00019 -0.00006 -0.00027 -0.00014 -0.00059 -0.00084 -0.00188 -0.00214 0.00013 0.00060 0.00039 0.00086 -0.00026 -0.00039 -0.00049 -0.00062 0.00000 0.00006 -0.00026 -0.00021 -0.00004 -0.00003 -0.00017 -0.00016 0.00013 0.00012 0.00008 0.00007 -0.00001 0.00021 -0.00048 -0.00027 0.00020 0.00025 0.00033 0.00038 -0.00028 -0.00007 -0.00050 -0.00029 0.00019 -0.00002 0.00014 -0.00007 -0.00011 0.00065 -0.00028 0.00032 0.00010 0.00090 -0.00013 0.00074 -0.00014 0.00040 -0.00033 0.00003 -0.00032 0.00006 -0.00033 -0.00026 0.00011 -0.00029 0.00006 0.00005 -0.00004 0.00002 0.00003 0.00017 -0.00006 -0.00015 0.00004 -0.00013 -0.00001 0.00009 0.00000 -0.00003 0.00045 -0.00036 -0.00008 -0.00043 -0.00013 0.00006 0.00032 -0.00017 -0.00015 -0.00030 -0.00021 0.00057 0.00014 0.00027 -0.00039 -0.00023 -0.00009 0.00033 -0.00165 0.00149 0.00016 0.00013 -0.00077 0.00062 0.00015 -0.00006 -0.00009 -0.00005 0.00018 -0.00012 0.00017 -0.00017 0.00001 0.00038 -0.00016 -0.00023 -0.00006 0.00001 0.00011 -0.00013 -0.00002 0.00015 -0.00009 -0.00012 0.00021 0.00016 0.00003 -0.00019 -0.00004 0.00023 -0.00019 -0.00263 -0.00291 0.00162 0.00132 0.00185 0.00154 -0.00189 -0.00086 -0.00213 -0.00111 0.00338 -0.00061 -0.00045 -0.00089 -0.00053 0.00163 0.00057 0.00144 -0.00011 0.00146 -0.00009 -0.00299 0.00136 -0.00302 0.00134 -0.00125 -0.00060 -0.00122 -0.00056 -0.00066 -0.00104 0.00089 0.00051 0.00103 0.00072 -0.00058 -0.00089 0.00288 0.00294 -0.00107 -0.00101 -0.00023 -0.00166 -0.00033 -0.00176 -0.00017 0.00054 -0.00017 0.00054 0.00167 0.00155 0.00100 0.00088 -0.00063 -0.00013 -0.00031 0.00018 -0.00072 -0.00121 -0.00060 -0.00109 0.00015 0.00015 0.00157 0.00157 0.00086 -0.00026 0.00014 -0.00098 0.00054 0.00144 0.00054 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-0.00044 -0.00132 0.00119 0.00031 0.00084 0.00066 -0.00085 -0.00103 0.00229 0.00210 -0.00296 -0.00315 -0.00010 -0.00105 0.00006 -0.00090 -0.00042 0.00015 -0.00065 -0.00008 0.00167 0.00161 0.00073 0.00067 -0.00067 -0.00016 -0.00048 0.00002 -0.00058 -0.00109 -0.00052 -0.00102 0.00014 0.00036 0.00108 0.00130 0.00106 -0.00002 0.00048 -0.00060 0.00026 0.00137 0.00004 0.00114 -0.00086 -0.00196 0.00022 -0.00088 2.62672 2.66554 2.62426 2.54171 2.70146 2.56525 2.55454 2.72414 2.78814 2.69598 2.72295 2.68175 2.82312 2.68527 2.68327 2.65414 2.06555 2.65237 2.06750 2.68740 2.06919 2.06932 2.05004 2.66762 2.06989 2.66542 2.06832 2.67208 2.07000 2.67329 2.06986 2.07014 2.22051 2.21363 1.84840 2.00873 1.86152 1.88322 2.07927 2.05912 2.14394 2.04293 2.10981 2.12990 2.15814 1.98241 2.14264 1.91444 2.05422 2.31418 2.11935 2.08498 2.07749 2.10654 2.08680 2.08957 2.08946 2.07015 2.12349 2.10347 2.08921 2.09047 2.09680 2.09409 2.09211 1.91719 2.15925 2.20674 2.10063 2.09408 2.08768 2.10299 2.07575 2.10445 2.09893 2.08825 2.09596 2.09768 2.08987 2.09563 2.08846 2.09678 2.09792 -0.03814 -3.13579 -3.10505 0.06133 -0.00002 -3.11683 3.10601 -0.03032 0.00079 -3.13554 -0.02807 3.11223 0.00119 -0.00070 3.11108 -0.00123 3.13492 -0.04083 3.13543 3.05766 -0.04927 0.06742 -3.07277 -3.02886 0.11414 0.04185 -3.07434 3.13862 0.02244 -0.01668 -3.12657 3.08982 -0.02007 0.01944 -3.13655 -3.08574 0.04146 -2.30266 0.78245 0.83765 -2.36042 3.09852 -0.00004 0.01318 -3.08539 -3.10609 0.03452 -0.01962 3.12099 -0.00501 -3.13778 3.11114 -0.02164 0.01875 3.13961 -3.10799 0.01287 -0.02625 3.13606 3.10652 -0.01436 0.00267 -3.12831 3.10140 -0.02959 0.01022 -3.13341 -3.13037 0.00918 -0.01226 3.13700 3.11868 -0.01525 0.00583 3.13976 -3.13371 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000343 0.000066 0.008059 0.002237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.945498e-06 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 1 1 1 2 3 3 4 5 5 5 6 6 7 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 2 8 14 7 4 8 14 6 7 10 8 11 9 15 16 12 20 13 21 13 22 23 24 17 25 18 26 19 27 19 28 29 1.3901 1.4102 1.3888 1.3448 1.4295 1.357 1.3518 1.4411 1.4754 1.4264 1.4411 1.4191 1.4941 1.4209 1.4201 1.4046 1.093 1.4037 1.094 1.4221 1.095 1.095 1.0848 1.4116 1.0954 1.4105 1.0945 1.414 1.0954 1.4146 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 2 2 8 1 4 3 6 6 7 5 5 8 2 2 5 1 1 3 7 7 15 5 5 12 6 6 13 10 10 13 11 11 12 1 1 4 9 9 17 9 9 18 15 15 19 16 16 19 17 17 18 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 14 14 7 8 14 7 10 10 8 11 11 5 9 9 3 6 6 15 16 16 12 20 20 13 21 21 13 22 22 12 23 23 4 24 24 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29 127.2039 126.8489 105.9093 115.1095 106.6653 107.8953 119.1201 117.9928 122.8381 117.0621 120.8913 122.0126 123.6469 113.5817 122.771 109.7012 117.7029 132.5748 121.5002 119.3964 119.0262 120.6871 119.6032 119.6949 119.7095 118.6151 121.6702 120.5205 119.6979 119.7796 120.1304 119.9927 119.8658 109.8285 123.7274 126.4436 120.3594 119.9859 119.6071 120.4974 118.9357 120.5669 120.2641 119.6529 120.0803 120.1804 119.7374 120.0821 119.6625 120.1232 120.2133 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 8 14 2 2 14 14 2 2 8 8 1 1 8 4 4 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 2 2 5 5 7 7 16 16 7 7 15 15 5 5 20 20 6 6 21 21 10 10 22 22 9 9 25 25 9 9 26 26 15 15 27 27 16 16 28 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 2 2 8 8 8 8 14 14 14 14 7 7 4 8 8 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 7 3 6 3 6 4 24 4 24 5 9 14 1 6 1 24 8 11 8 11 2 9 2 9 12 20 12 20 1 3 1 3 13 21 13 21 15 16 15 16 17 25 17 25 18 26 18 26 13 22 13 22 12 23 12 23 11 23 11 23 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 -2.0502 -179.4885 -177.9881 3.4719 -0.1195 -178.6594 178.0657 -1.7013 0.1871 -179.5799 -1.8234 178.4063 0.1047 0.0117 178.2562 -0.183 179.5761 -2.4416 179.6374 175.0849 -2.836 4.0741 -176.1762 -173.3263 6.4234 2.4823 -176.1147 179.9105 1.3135 -0.9307 -179.064 176.9652 -1.1681 1.0653 -179.7492 -176.7512 2.4343 -132.0641 44.7106 48.1633 -135.062 177.5381 0.0578 0.7517 -176.7286 -177.9419 1.969 -1.0868 178.8241 -0.3828 -179.8738 178.2129 -1.2781 1.113 179.8958 -178.0469 0.7359 -1.4703 179.7454 178.0203 -0.764 0.1452 -179.2597 177.635 -1.7698 0.525 -179.5304 -179.3844 0.5602 -0.7171 179.6586 178.6851 -0.9391 0.3833 180.0072 -179.5612 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 236.18729999999988 AuxInfo=1/0/N:19,17,18,12,13,15,16,10,11,14,9,5,6,7,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;;s5;s2s5;s1s3s6;s7;s5;s6;s10;s11s12;s1s4;s9;s9;s15;s16;s17s18;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.354690 0.000000 2.194538 3.504572 0.000000 2.190100 3.503608 1.381212 0.000000 2.744709 2.489163 3.703872 4.535116 0.000000 2.424898 2.889082 2.515105 3.601610 1.405789 0.000000 2.254091 1.307120 4.028183 4.413360 1.505625 2.484467 0.000000 1.370706 2.437845 1.315234 2.175126 2.428261 1.443341 2.745970 0.000000 3.601532 2.366090 5.498425 5.791117 2.574935 3.831883 1.476839 4.222396 0.000000 4.141460 3.755981 4.919362 5.873458 1.397542 2.422944 2.555098 3.717391 2.999962 0.000000 3.717514 4.284860 3.072465 4.393508 2.431659 1.395834 3.782251 2.490933 5.004421 2.803577 0.000000 5.002175 4.905524 5.217956 6.382489 2.416825 2.785000 3.822954 4.226930 4.396456 1.396939 2.417819 0.000000 4.835053 5.118077 4.460327 5.760997 2.796951 2.411511 4.300926 3.753699 5.227441 2.423466 1.394268 1.395295 0.000000 1.363348 2.438863 2.176852 1.314490 4.086907 3.544692 3.561109 2.176400 4.801939 5.482880 4.663969 6.258415 5.920122 0.000000 4.417751 3.217113 6.283363 6.544465 3.406850 4.636185 2.478354 5.041991 1.389664 3.638569 5.734507 4.960442 5.864025 5.543055 0.000000 4.433801 3.218413 6.317264 6.573987 3.406483 4.656322 2.478003 5.069431 1.389614 3.598507 5.751951 4.932166 5.862427 5.562322 2.415870 0.000000 5.735225 4.466281 7.657248 7.876162 4.652922 5.954384 3.758338 6.407981 2.407041 4.636158 6.996324 5.914220 6.974598 6.815552 1.394933 2.789729 0.000000 5.747472 4.467085 7.684990 7.900575 4.652630 5.970034 3.758028 6.429503 2.406954 4.604826 7.010615 5.890585 6.973285 6.831081 2.789732 1.394829 2.416066 0.000000 6.296789 4.974812 8.271683 8.475030 5.164215 6.521287 4.256101 7.001363 2.779262 5.047410 7.555116 6.326489 7.467572 7.376900 2.415854 2.415959 1.394726 1.395014 0.000000 4.790189 4.119808 5.861066 6.702689 2.176238 3.420935 2.817857 4.602244 2.686645 1.085480 3.888540 2.137564 3.393821 6.153326 3.174033 3.095039 3.913154 3.849441 4.205313 0.000000 4.107866 4.935265 2.835248 4.216385 3.422728 2.166840 4.650922 2.750001 5.964651 3.890211 1.086740 3.397491 2.146831 4.786602 6.695676 6.722131 7.995336 8.017477 8.581855 4.974987 0.000000 6.058699 5.867278 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27 H 1S 2S 28 H 1S 2S 29 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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AuxInfo=1/0/N:19,17,18,12,13,15,16,10,11,14,9,5,6,7,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;;s5;s2s5;s1s3s6;s7;s5;s6;s10;s11s12;s1s4;s9;s9;s15;s16;s17s18;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.390065 0.000000 2.262833 3.608256 0.000000 2.242738 3.587438 1.429499 0.000000 2.752674 2.486840 3.781459 4.608906 0.000000 2.440322 2.926455 2.562097 3.664026 1.441150 0.000000 2.308129 1.344843 4.138419 4.520307 1.475446 2.514634 0.000000 1.410232 2.508318 1.356985 2.235504 2.458355 1.441121 2.815349 0.000000 3.649451 2.376687 5.619410 5.891448 2.606870 3.902933 1.494104 4.306904 0.000000 4.175863 3.784150 5.002107 5.964993 1.426444 2.457927 2.548380 3.755919 3.061328 0.000000 3.758221 4.345176 3.118227 4.474122 2.488119 1.419098 3.823970 2.501779 5.092657 2.840214 0.000000 5.042237 4.945093 5.293636 6.478107 2.460248 2.820966 3.828094 4.259803 4.464783 1.404629 2.448835 0.000000 4.878172 5.173659 4.515724 5.849016 2.854827 2.441052 4.329601 3.773801 5.314639 2.454415 1.403713 1.422084 0.000000 1.388781 2.485248 2.249128 1.351849 4.124149 3.588170 3.637139 2.234094 4.859845 5.544691 4.733200 6.328498 5.992740 0.000000 4.734547 3.561729 6.525578 6.929251 3.195950 4.558243 2.543600 5.199659 1.420919 3.173916 5.546620 4.467815 5.505030 5.976199 0.000000 4.234693 2.886309 6.370935 6.407855 3.765869 4.960775 2.516327 5.143355 1.420082 4.240216 6.204771 5.629148 6.481469 5.233467 2.448220 0.000000 5.994956 4.721921 7.891502 8.208489 4.565445 5.953492 3.834603 6.570257 2.457431 4.383104 6.916171 5.612393 6.768339 7.167424 1.411557 2.823536 0.000000 5.609967 4.237727 7.764361 7.774908 4.979224 6.265547 3.816619 6.525728 2.457487 5.203926 7.451931 6.570466 7.580287 6.563276 2.825583 1.410507 2.445512 0.000000 6.367877 4.999986 8.439481 8.585560 5.307626 6.688727 4.335698 7.142897 2.842383 5.265899 7.763080 6.565980 7.708028 7.426861 2.450286 2.448853 1.414037 1.414620 0.000000 4.805895 4.118116 5.938476 6.779225 2.183981 3.452535 2.781665 4.634942 2.717464 1.093005 3.932582 2.165347 3.441967 6.193224 2.561817 3.797883 3.558933 4.526600 4.430631 0.000000 4.116163 4.972910 2.823677 4.252320 3.467791 2.167452 4.681382 2.720001 6.039315 3.933863 1.094035 3.451878 2.186301 4.819064 6.555289 7.104684 7.942860 8.399866 8.771788 5.026052 0.000000 6.105363 5.910529 6.373335 7.570609 3.449517 3.915754 4.712289 5.354040 5.108663 2.167012 3.437322 1.094981 2.183592 7.408379 4.902466 6.224623 5.863314 7.001609 6.845626 2.488658 4.356277 0.000000 5.865262 6.246284 5.210181 6.604737 3.949783 3.435461 5.424607 4.665968 6.384945 3.442395 2.169385 2.184555 1.095020 6.897840 6.501428 7.548951 7.721090 8.617767 8.696806 4.339965 2.525590 2.511242 0.000000 2.185989 2.832708 3.304239 2.178671 4.905809 4.568228 4.142072 3.279307 5.137123 6.321573 5.778226 7.226583 6.998336 1.084812 6.294941 5.270039 7.353721 6.501480 7.450684 6.849749 5.901543 8.287717 7.934380 0.000000 4.814493 3.860585 6.328660 6.887599 2.996796 4.247103 2.768202 5.035485 2.185077 2.825125 5.066509 3.942738 4.935697 6.088802 1.095356 3.443261 2.172568 3.920242 3.439044 2.380375 6.065034 4.357886 5.874549 6.538316 0.000000 3.889960 2.669276 6.026815 5.914870 3.978574 4.960591 2.705224 4.913950 2.172214 4.664802 6.251052 6.001293 6.690212 4.716294 3.435914 1.094484 3.917922 2.181189 3.444023 4.403364 7.053926 6.687059 7.758105 4.661066 4.342890 0.000000 6.866277 5.652359 8.654631 9.042704 5.264897 6.627349 4.713912 7.340940 3.446930 4.901137 7.466569 5.981460 7.184590 8.053693 2.173097 3.918812 1.095396 3.439702 2.179926 4.041165 8.500757 6.088252 8.061292 8.273332 2.494832 5.013120 0.000000 6.263866 4.926078 8.449182 8.336942 5.892139 7.119208 4.688152 7.270829 3.447040 6.160909 8.330292 7.513368 8.500550 7.083306 3.920882 2.172989 3.439616 1.095305 2.180396 5.493659 9.246889 7.937216 9.536303 6.894557 5.015476 2.510433 4.347360 0.000000 7.441087 6.064800 9.530277 9.647567 6.380751 7.772869 5.431127 8.237276 3.937848 6.252934 8.820114 7.505374 8.701363 8.464505 3.442580 3.441939 2.180449 2.181941 1.095472 5.351882 9.840806 7.690427 9.661947 8.430775 4.342285 4.351092 2.512885 2.514896 0.000000 0.6279496 0.2890465 0.2056921 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 8148 LenP2D= 27247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.25D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -795.255176191403 -795.230429706154 0.024746485249 -795.416117883940 -0.185688177785 -795.457239470296 -0.041121586356 -795.485934067217 -0.028694596921 -795.488060854456 -0.002126787239 -795.488337850142 -0.000276995685 -795.488367562445 -0.000029712303 -795.488373171319 -0.000005608874 -795.488337348916 0.000035822403 -795.488337572355 -0.000000223439 -795.488337593216 -0.000000020861 -795.488337754472 -0.000000161256 -795.488337768241 -0.000000013769 -795.488337769285 -0.000000001044 -795.488337769353 -0.000000000068 -795.488337769379 -0.000000000026 -795.488337769359 0.000000000020 -795.488337769 18 7.929372160155e+02 -4.417057914888e+03 1.544773820165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28654849e+00 1.44067542e+00 2.12802860e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 7 7 7 7 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 -0.006286435 -0.005025327 0.000764645 -0.015853284 -0.023457968 -0.000694287 0.044352896 0.021185914 -0.001270505 0.036170594 -0.018941150 -0.000185483 -0.020827146 -0.033653752 0.001388841 0.015844881 -0.012050673 -0.000037415 0.001732424 0.037677323 -0.000078025 -0.015298445 0.038958332 -0.000793245 0.016254953 -0.000926266 0.001124445 -0.010025935 0.011860858 -0.001064329 0.013809185 0.009386055 -0.000270990 -0.012876606 0.006060569 0.000480177 0.011308354 0.004362744 -0.000298960 -0.021928219 -0.035623286 0.001139160 -0.002212119 0.000834625 -0.015016969 -0.002866453 0.001309180 0.014861760 -0.005863784 -0.000006134 -0.010384395 -0.006298901 0.000289642 0.010130316 -0.013122019 0.000224710 0.000100132 -0.006373685 -0.003758163 0.000010001 0.004654938 -0.004587797 -0.000097540 -0.003056631 0.004968931 0.000262941 0.003613994 0.004768258 -0.000154181 -0.001023471 -0.002693870 0.000069561 0.004465204 -0.000465305 -0.004172162 0.004412786 -0.000367018 0.004269329 -0.002986603 -0.000256170 -0.005643501 -0.003144808 -0.000093441 0.005631162 -0.006575666 0.000019177 -0.000070484 0.044352896 0.012809738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -795.506917861302 -795.507169593383 -0.000251732081 -795.507167913948 0.000001679435 -795.507170725498 -0.000002811550 -795.507292468120 -0.000121742622 -795.507291977594 0.000000490526 -795.507292733960 -0.000000756367 -795.507292818639 -0.000000084678 -795.507292854345 -0.000000035707 -795.507292855273 -0.000000000928 -795.507292855377 -0.000000000104 -795.507292855414 -0.000000000038 -795.507292855425 -0.000000000011 -795.507292855 13 7.916737110728e+02 -4.377669868826e+03 1.525907056744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.111135 -14.066344 -14.026927 -14.021957 -9.983636 -9.981441 -9.968189 -9.956420 -9.955081 -9.939754 -9.935879 -9.935700 -9.933802 -9.931626 -9.927251 -9.925196 -9.924791 -9.923653 -9.923279 -1.011207 -0.928218 -0.823478 -0.807546 -0.785101 -0.764710 -0.724717 -0.705078 -0.699581 -0.692804 -0.629443 -0.614168 -0.592809 -0.564690 -0.560432 -0.551163 -0.525555 -0.503764 -0.483291 -0.458920 -0.447478 -0.446384 -0.439173 -0.420198 -0.416378 -0.412235 -0.404830 -0.392331 -0.391021 -0.364283 -0.352493 -0.349883 -0.337992 -0.335824 -0.321042 -0.318885 -0.286544 -0.279705 -0.278548 -0.253925 -0.250745 -0.243521 -0.229047 -0.223189 -0.210139 -0.109510 -0.084908 -0.064992 -0.054808 -0.030735 -0.008644 0.008759 0.072321 0.078201 0.080055 0.092917 0.096176 0.107009 0.112426 0.114895 0.118946 0.121774 0.127792 0.136106 0.142464 0.146124 0.155226 0.171237 0.177171 0.187175 0.190023 0.197939 0.202791 0.214570 0.225353 0.228694 0.239358 0.249840 0.259130 0.262393 0.268472 0.272731 0.278440 0.287273 0.296516 0.300730 0.305136 0.311009 0.323726 0.327708 0.335357 0.339303 0.341480 0.343883 0.350408 0.356949 0.364462 0.371056 0.377764 0.379829 0.383101 0.389149 0.396945 0.400236 0.401406 0.414180 0.416799 0.422763 0.429586 0.442560 0.450868 0.461492 0.472753 0.485378 0.490300 0.491846 0.500115 0.519368 0.525777 0.535692 0.551022 0.560840 0.579435 0.590142 0.595269 0.601056 0.606152 0.615353 0.626638 0.628946 0.639705 0.653491 0.674297 0.682322 0.706156 0.714617 0.734336 0.740247 0.756015 0.805573 0.814248 0.827428 0.866839 0.887539 0.892072 0.911642 0.928630 0.929258 0.953905 0.961725 0.987628 0.995854 1.024677 1.032124 1.095722 1.101892 1.113041 1.125798 1.145446 1.172480 1.180002 1.194939 1.221715 1.241249 1.287146 1.329916 1.344518 1.401768 1.460508 1.472690 1.480675 1.511035 22.252610 22.404778 22.462997 22.488726 22.536572 22.537831 22.554293 22.612527 22.622906 22.659309 22.665226 22.688264 22.702899 22.759506 22.762078 31.406046 31.464601 31.521280 31.538045 22.043688 22.046352 22.048298 22.047245 15.953103 15.950669 15.953570 15.952660 15.953303 15.953791 15.953849 15.955506 15.955549 15.954091 15.954348 15.955834 15.955960 15.954469 15.955753 1.885015 1.961698 1.679602 1.702339 1.778473 1.853073 1.729777 1.785810 1.668276 1.621476 1.762530 1.682352 1.594876 1.455299 1.658678 1.634641 1.390700 1.505914 1.137592 1.513064 1.250543 1.383577 1.453198 1.369727 1.416734 1.452512 1.278413 1.374833 1.193235 1.079154 1.249181 1.401513 1.385431 1.194162 1.459143 1.400020 1.216648 1.567715 1.748233 1.817953 1.248690 1.207284 1.466737 1.516030 2.206964 1.686244 1.620533 1.434569 1.398443 1.792348 1.915478 1.874878 2.014523 1.641492 1.458965 2.204321 1.713474 1.618661 1.206516 2.083535 1.241072 1.354350 1.212136 1.304083 1.373916 1.411845 1.626667 1.358448 1.550253 1.544823 1.099729 1.223452 1.045187 1.685655 1.232540 1.341598 1.330759 1.704184 1.387424 1.691971 1.385271 1.538222 1.918877 1.607807 1.515695 1.894231 1.329578 1.721355 1.676404 1.695423 1.659679 1.918743 1.854224 1.625718 1.695553 1.708198 1.708063 1.922531 1.770870 1.579820 1.614662 1.812113 2.173969 1.880185 2.236506 2.186526 1.907584 2.437768 1.966911 1.782137 1.795442 2.659269 2.237908 2.331167 2.058704 2.282445 1.956265 2.016052 2.149643 2.113050 2.411518 2.074822 1.956001 2.512641 2.122961 2.222368 2.641314 2.988766 2.356527 2.313147 2.116770 2.146707 2.461280 2.250727 2.274930 2.263414 2.213322 2.291842 2.195539 2.596526 2.282773 2.389446 2.475233 2.777157 2.799748 2.828457 2.857689 2.883781 2.922203 2.800597 2.873498 2.897691 2.983201 2.869072 2.900443 2.754606 2.935188 2.616063 2.628556 3.092811 3.129267 2.795382 2.833925 2.688070 3.092677 2.750672 3.524867 3.820866 2.934702 3.498981 3.505841 4.111465 57.413005 57.405681 57.404133 57.410860 57.408030 57.409020 57.401463 57.406289 57.403956 57.395931 57.402592 57.395785 57.393233 57.380654 57.380787 80.087471 80.076052 80.052382 80.058587 7.916737110728D+02 PT5003S 2017-06-28T12:19:13.000+02:00 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 N N N N 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 -0.268391 0.056216 -0.091561 -0.064455 0.205478 0.244257 -0.153171 0.097197 0.377824 -0.357234 -0.395006 -0.246760 -0.220213 -0.252895 -0.390328 -0.391675 -0.228632 -0.229371 -0.240016 0.264680 0.283865 0.241493 0.245063 0.289268 0.253457 0.254438 0.238667 0.238765 0.239040 0.00000 -9.98144 -9.96819 -9.95642 -9.95508 -9.93975 -9.93588 -9.93570 -9.93380 -9.93163 -9.92725 -9.92520 -9.92479 -9.92365 -9.92328 -1.01121 -0.92822 -0.82348 -0.80755 -0.78510 -0.76471 -0.72472 -0.70508 -0.69958 -0.69280 -0.62944 -0.61417 -0.59281 -0.56469 -0.56043 -0.55116 -0.52556 -0.50376 -0.48329 -0.45892 -0.44748 -0.44638 -0.43917 -0.42020 -0.41638 -0.41224 -0.40483 -0.39233 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 1.15929 0.83086 0.84501 0.69765 0.94123 1.02025 1.10023 0.15113 0.15183 0.39926 1.16000 0.82994 0.90445 0.83100 0.82903 1.10729 0.90153 -0.00128 0.19412 0.26853 1.16010 0.82989 0.91304 0.81460 1.05999 0.86304 0.88753 0.23707 0.06841 0.28273 1.16017 0.82992 0.91880 0.82801 1.06644 0.87846 0.84882 0.19498 0.07996 0.28761 1.17431 0.81379 0.74639 0.48617 0.90716 0.91035 0.79532 -0.16806 -0.09110 0.22665 1.17431 0.81378 0.75262 0.45359 0.92012 0.91588 0.78401 -0.24077 -0.04538 0.20357 1.17438 0.81374 0.76305 0.47242 0.92877 0.86921 0.76924 -0.07227 0.08428 0.25088 1.17432 0.81378 0.77222 0.31715 0.84712 0.88513 0.85552 0.05612 -0.04832 0.21062 1.17434 0.81388 0.75305 0.44036 0.88785 0.83852 0.88154 -0.12906 0.09497 -0.10575 1.17438 0.81394 0.75406 0.57202 0.95614 0.90843 0.74765 0.18745 0.01825 0.22925 1.17437 0.81400 0.75244 0.57758 0.95881 0.90674 0.75088 0.17409 0.05736 0.21568 1.17441 0.81412 0.75526 0.53560 0.91562 0.93903 0.75144 -0.01088 0.13371 0.24059 1.17443 0.81411 0.75790 0.54236 0.92207 0.93889 0.73738 0.00766 0.08938 0.23400 1.17438 0.81416 0.78319 0.40895 0.83647 0.90565 0.84321 0.09472 0.13669 0.21063 1.17439 0.81399 0.75253 0.55890 0.92475 0.80896 0.87819 0.07090 0.24042 0.18244 1.17440 0.81399 0.75494 0.56171 0.92730 0.79922 0.87883 0.06610 0.19264 0.20587 1.17441 0.81414 0.75498 0.52631 0.91787 0.80619 0.88151 0.02399 0.19232 0.13982 1.17441 0.81413 0.75550 0.52969 0.91953 0.80827 0.87713 0.01999 0.20488 0.12344 1.17443 0.81415 0.75696 0.53858 0.94252 0.79613 0.85927 0.14459 0.16247 0.04480 0.51435 0.21266 0.51011 0.21018 0.51480 0.24784 0.51448 0.24503 0.50559 0.20788 0.51600 0.21751 0.51325 0.23010 0.51544 0.25104 0.51526 0.25126 0.51527 0.24971 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 N N N N 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 -0.296748 -0.024580 -0.116398 -0.093176 0.199018 0.268261 -0.053691 0.116331 0.350284 -0.361580 -0.381942 -0.248904 -0.218185 -0.208047 -0.405472 -0.374992 -0.231554 -0.226975 -0.233905 0.272990 0.279707 0.237367 0.240492 0.286534 0.266489 0.256651 0.233520 0.233485 0.235022 0.00000 -2.35184035e+00 1.42464309e+00 -1.34432655e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9778 3.6211 -0.3417 6.9973 -120.2661 -99.1898 -107.7303 12.1275 -1.6678 -5.8529 -11.2041 9.8723 1.3318 12.1275 -1.6678 -5.8529 -182.0366 29.4444 -8.2511 7.7039 55.2489 -15.4440 -9.7646 -11.5196 -3.4088 13.3848 -4712.7531 -1776.4651 -331.6837 307.9870 -65.0044 26.0930 137.5170 -20.5878 185.2264 -1168.9064 -805.2172 -408.9692 10.6249 -36.7774 -14.1238 0 -795.5072929 4.086E-9 1.22E-4 -8.3299557,7.3397823,0.9901734,9.0164768,-1.2399612,-4.3514561 C01 [X(C15H10N4)] -2.3518403 1.4246431 -0.1344327 @ -0.000191607 -0.000182176 -0.000061837 0.000034762 -0.000208466 -0.000238248 0.000333748 -0.000117727 -0.000049682 0.000014638 -0.000102268 -0.000072378 -0.000160398 -0.000148456 -0.000080200 0.000288808 -0.000116400 0.000145129 -0.000170867 0.000244609 0.000296304 -0.000218248 0.000454647 0.000000237 0.000074061 -0.000195512 0.000272793 -0.000021176 0.000199964 -0.000175427 -0.000053667 0.000066357 -0.000025133 -0.000058813 -0.000040884 0.000029550 0.000045757 -0.000070796 0.000019182 0.000008242 0.000137420 0.000117291 0.000150164 0.000034423 -0.000127628 0.000074832 0.000026107 -0.000150880 -0.000099685 0.000023714 0.000019446 -0.000027816 0.000066183 0.000022743 -0.000019172 0.000064609 0.000025505 -0.000060085 -0.000086199 -0.000039630 0.000037433 0.000008274 -0.000007419 -0.000002736 0.000021546 0.000046632 0.000033872 0.000009739 -0.000026945 -0.000006096 -0.000013992 0.000049567 0.000042150 0.000051327 0.000027439 0.000026526 -0.000034749 0.000002616 -0.000001359 -0.000004477 -0.000029560 -0.000047139 -0.000004895 0.000017113 -0.000026132 -0.000081923 -0.000006581 236.18729999999988 AuxInfo=1/0/N:19,17,18,12,13,15,16,10,11,14,9,5,6,7,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;;s5;s2s5;s1s3s6;s7;s5;s6;s10;s11s12;s1s4;s9;s9;s15;s16;s17s18;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000097338 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.18729999999988 0 1 AuxInfo=1/0/N:19,17,18,12,13,15,16,10,11,14,9,5,6,7,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;;s5;s2s5;s1s3s6;s7;s5;s6;s10;s11s12;s1s4;s9;s9;s15;s16;s17s18;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23918.inp" -scrdir="/scratch/" chk=000097338-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 000097338 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 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| 0.000433 0.000128 0.011678 0.003493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.582564e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.5818204799 210 496 210 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 236.18729999999988 AuxInfo=1/0/N:19,17,18,12,13,15,16,10,11,14,9,5,6,7,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;;s5;s2s5;s1s3s6;s7;s5;s6;s10;s11s12;s1s4;s9;s9;s15;s16;s17s18;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.390065 0.000000 2.262833 3.608255 0.000000 2.242738 3.587438 1.429499 0.000000 2.752674 2.486840 3.781459 4.608905 0.000000 2.440322 2.926454 2.562097 3.664026 1.441150 0.000000 2.308129 1.344842 4.138419 4.520307 1.475446 2.514635 0.000000 1.410233 2.508318 1.356984 2.235503 2.458355 1.441120 2.815350 0.000000 3.649451 2.376687 5.619410 5.891448 2.606870 3.902933 1.494103 4.306904 0.000000 4.175864 3.784150 5.002107 5.964993 1.426445 2.457927 2.548380 3.755919 3.061327 0.000000 3.758221 4.345175 3.118226 4.474121 2.488119 1.419097 3.823970 2.501778 5.092657 2.840215 0.000000 5.042237 4.945093 5.293636 6.478106 2.460249 2.820966 3.828095 4.259803 4.464783 1.404629 2.448835 0.000000 4.878172 5.173659 4.515723 5.849015 2.854828 2.441052 4.329601 3.773801 5.314638 2.454416 1.403713 1.422084 0.000000 1.388781 2.485248 2.249128 1.351849 4.124149 3.588170 3.637139 2.234095 4.859845 5.544691 4.733200 6.328498 5.992740 0.000000 4.734547 3.561729 6.525578 6.929251 3.195951 4.558243 2.543600 5.199660 1.420919 3.173916 5.546620 4.467816 5.505030 5.976199 0.000000 4.234693 2.886309 6.370934 6.407855 3.765869 4.960775 2.516327 5.143356 1.420083 4.240216 6.204771 5.629148 6.481469 5.233468 2.448219 0.000000 5.994956 4.721922 7.891502 8.208489 4.565446 5.953492 3.834603 6.570258 2.457431 4.383104 6.916171 5.612394 6.768339 7.167425 1.411557 2.823536 0.000000 5.609967 4.237727 7.764361 7.774908 4.979224 6.265547 3.816618 6.525728 2.457487 5.203926 7.451930 6.570466 7.580287 6.563275 2.825583 1.410507 2.445512 0.000000 6.367877 4.999986 8.439481 8.585560 5.307626 6.688727 4.335698 7.142897 2.842383 5.265900 7.763080 6.565981 7.708028 7.426862 2.450286 2.448853 1.414037 1.414620 0.000000 4.805896 4.118116 5.938476 6.779225 2.183982 3.452536 2.781666 4.634943 2.717464 1.093006 3.932583 2.165348 3.441968 6.193225 2.561817 3.797883 3.558933 4.526600 4.430631 0.000000 4.116163 4.972909 2.823677 4.252320 3.467791 2.167453 4.681382 2.720001 6.039315 3.933863 1.094035 3.451877 2.186300 4.819064 6.555289 7.104684 7.942860 8.399866 8.771788 5.026052 0.000000 6.105362 5.910529 6.373334 7.570609 3.449517 3.915754 4.712289 5.354040 5.108663 2.167011 3.437322 1.094980 2.183591 7.408379 4.902466 6.224623 5.863314 7.001609 6.845627 2.488658 4.356276 0.000000 5.865262 6.246283 5.210180 6.604736 3.949783 3.435461 5.424607 4.665967 6.384944 3.442394 2.169385 2.184554 1.095019 6.897840 6.501427 7.548950 7.721089 8.617766 8.696806 4.339965 2.525590 2.511241 0.000000 2.185989 2.832707 3.304239 2.178671 4.905808 4.568228 4.142071 3.279307 5.137123 6.321573 5.778225 7.226583 6.998336 1.084811 6.294942 5.270040 7.353722 6.501480 7.450684 6.849749 5.901543 8.287717 7.934380 0.000000 4.814492 3.860585 6.328659 6.887599 2.996796 4.247104 2.768202 5.035485 2.185076 2.825125 5.066510 3.942739 4.935698 6.088802 1.095355 3.443260 2.172568 3.920241 3.439043 2.380375 6.065034 4.357886 5.874549 6.538315 0.000000 3.889960 2.669277 6.026815 5.914870 3.978575 4.960591 2.705224 4.913951 2.172215 4.664803 6.251053 6.001294 6.690213 4.716294 3.435914 1.094485 3.917923 2.181189 3.444023 4.403365 7.053927 6.687059 7.758105 4.661066 4.342890 0.000000 6.866277 5.652360 8.654631 9.042704 5.264897 6.627350 4.713912 7.340941 3.446930 4.901137 7.466569 5.981460 7.184591 8.053693 2.173097 3.918811 1.095396 3.439702 2.179926 4.041165 8.500757 6.088252 8.061292 8.273332 2.494832 5.013121 0.000000 6.263866 4.926078 8.449182 8.336942 5.892139 7.119208 4.688151 7.270830 3.447040 6.160909 8.330292 7.513368 8.500551 7.083305 3.920881 2.172989 3.439616 1.095305 2.180396 5.493659 9.246889 7.937216 9.536302 6.894557 5.015475 2.510433 4.347359 0.000000 7.441086 6.064800 9.530276 9.647566 6.380751 7.772869 5.431126 8.237276 3.937848 6.252934 8.820113 7.505374 8.701363 8.464504 3.442579 3.441938 2.180449 2.181941 1.095471 5.351881 9.840805 7.690427 9.661946 8.430775 4.342284 4.351092 2.512885 2.514895 0.000000 C15H10N4 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 0 236.18729999999988 AuxInfo=1/0/N:19,17,18,12,13,15,16,10,11,14,9,5,6,7,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;;s5;s2s5;s1s3s6;s7;s5;s6;s10;s11s12;s1s4;s9;s9;s15;s16;s17s18;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6279497 0.2890465 0.2056921 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= 9045 NPrTT= 47400 LenC2= 8148 LenP2D= 27247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.25D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -795.284171825501 -795.203499093899 0.080672731602 -795.433339443287 -0.229840349388 -795.464387130804 -0.031047687517 -795.503853013625 -0.039465882821 -795.506719952249 -0.002866938624 -795.507190390955 -0.000470438706 -795.507223769287 -0.000033378332 -795.507230766061 -0.000006996775 -795.507292547516 -0.000061781455 -795.507292589168 -0.000000041652 -795.507292812455 -0.000000223286 -795.507292910919 -0.000000098465 -795.507292941470 -0.000000030551 -795.507292942978 -0.000000001508 -795.507292943053 -0.000000000075 -795.507292943073 -0.000000000020 -795.507292943071 0.000000000002 -795.507292943 18 7.916736452191e+02 -4.377669773720e+03 1.525907015078e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138713. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.04D-14 1.11D-09 XBig12= 6.54D+02 1.31D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.04D-14 1.11D-09 XBig12= 2.19D+02 3.55D+00. 87 vectors produced by pass 2 Test12= 1.04D-14 1.11D-09 XBig12= 1.08D+00 8.68D-02. 87 vectors produced by pass 3 Test12= 1.04D-14 1.11D-09 XBig12= 1.19D-03 2.52D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.11D-09 XBig12= 2.76D-07 5.44D-05. 17 vectors produced by pass 5 Test12= 1.04D-14 1.11D-09 XBig12= 3.61D-11 5.58D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.11D-09 XBig12= 3.64D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 443 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.014 9.467 224.620 -2.987 9.793 91.925 526.116 46.613 505.202 -10.275 31.277 164.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1962S 2017-06-28T12:28:01.000+02:00 -14.11113 -14.06634 -14.02692 -14.02196 -9.98363 -9.98144 -9.96818 -9.95642 -9.95509 -9.93975 -9.93588 -9.93571 -9.93381 -9.93163 -9.92725 -9.92520 -9.92479 -9.92365 -9.92328 -1.01121 -0.92822 -0.82348 -0.80755 -0.78511 -0.76471 -0.72472 -0.70508 -0.69958 -0.69280 -0.62944 -0.61417 -0.59281 -0.56469 -0.56043 -0.55116 -0.52556 -0.50377 -0.48330 -0.45892 -0.44747 -0.44639 -0.43917 -0.42020 -0.41638 -0.41224 -0.40483 -0.39233 -0.39101 -0.36429 -0.35250 -0.34989 -0.33799 -0.33583 -0.32104 -0.31888 -0.28655 -0.27971 -0.27855 -0.25392 -0.25074 -0.24351 -0.22905 -0.22319 -0.21014 -0.10951 -0.08491 -0.06499 -0.05481 -0.03073 -0.00864 0.00876 0.07232 0.07819 0.08004 0.09292 0.09617 0.10702 0.11243 0.11491 0.11895 0.12178 0.12779 0.13611 0.14246 0.14612 0.15524 0.17130 0.17721 0.18717 0.19002 0.19794 0.20282 0.21460 0.22537 0.22871 0.23939 0.24985 0.25913 0.26240 0.26848 0.27271 0.27843 0.28726 0.29651 0.30075 0.30511 0.31104 0.32373 0.32775 0.33536 0.33931 0.34146 0.34389 0.35041 0.35695 0.36447 0.37105 0.37769 0.37982 0.38309 0.38916 0.39697 0.40023 0.40141 0.41418 0.41678 0.42274 0.42956 0.44256 0.45089 0.46150 0.47274 0.48540 0.49030 0.49186 0.50012 0.51936 0.52579 0.53571 0.55104 0.56087 0.57943 0.59014 0.59527 0.60108 0.60615 0.61536 0.62664 0.62896 0.63974 0.65354 0.67430 0.68236 0.70616 0.71463 0.73434 0.74027 0.75601 0.80557 0.81422 0.82743 0.86684 0.88752 0.89208 0.91163 0.92864 0.92926 0.95388 0.96173 0.98762 0.99582 1.02475 1.03214 1.09568 1.10189 1.11306 1.12578 1.14546 1.17253 1.18006 1.19493 1.22169 1.24126 1.28714 1.32993 1.34454 1.40178 1.46049 1.47270 1.48070 1.51106 22.25261 22.40478 22.46300 22.48872 22.53658 22.53783 22.55429 22.61253 22.62290 22.65932 22.66523 22.68826 22.70290 22.75951 22.76207 31.40605 31.46460 31.52128 31.53804 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 N N N N 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 -0.296778 -0.024673 -0.116449 -0.093176 0.198783 0.268286 -0.053495 0.116356 0.350220 -0.361408 -0.381944 -0.248923 -0.218186 -0.208002 -0.405429 -0.374869 -0.231621 -0.226998 -0.233902 0.272952 0.279726 0.237366 0.240492 0.286510 0.266466 0.256650 0.233540 0.233504 0.235003 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 N N N N C C C C C C C C C C C C C C C -0.296778 -0.024673 -0.116449 -0.093176 0.198783 0.268286 -0.053495 0.116356 0.350220 -0.088456 -0.102217 -0.011556 0.022306 0.078508 -0.138963 -0.118219 0.001918 0.006505 0.001101 0.00000 2.31266274e+00 1.47873931e+00 -2.07992817e-01 2.66014100e+02 9.46665552e+00 2.24619691e+02 -2.98652883e+00 9.79278741e+00 9.19251393e+01 -5.5794 -0.0005 -0.0002 0.0003 4.1796 9.6810 53.1808 64.9719 81.6665 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 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 53.1400 64.9398 81.6601 119.0334 140.0141 211.3776 220.3597 277.1951 282.9940 287.9432 393.4775 404.6806 425.8748 437.8639 473.4965 491.1052 510.2307 588.6250 614.6389 632.9255 639.4407 665.2983 674.4886 701.0699 703.5818 735.4853 754.4776 772.7796 781.7379 788.8911 800.1415 857.2127 899.1806 904.3825 925.7967 930.2772 949.6808 975.0820 985.0679 989.5119 999.8723 1007.6977 1021.4246 1028.7941 1052.6482 1085.9126 1105.9723 1129.9990 1164.3559 1175.3763 1183.2159 1192.8440 1210.9603 1239.9855 1282.7051 1306.9526 1322.7608 1348.6683 1375.3822 1378.7045 1394.7039 1419.9136 1435.8449 1454.5353 1464.2125 1489.0079 1548.5991 1566.9054 1586.8552 1612.1215 1623.9894 3129.3962 3137.4894 3140.4788 3149.2792 3155.5029 3159.7813 3170.0708 3171.5740 3178.1333 3270.6050 4.3527 5.2446 4.9769 5.1367 5.5179 5.7069 5.5369 5.3744 6.0859 5.7405 6.7976 2.9163 4.6939 5.1448 7.3318 4.0495 3.9271 6.8154 6.3582 6.2713 5.3041 4.4202 5.8988 3.2195 2.1891 6.6988 2.9435 1.6825 2.1747 1.7513 3.1924 1.2520 1.4702 6.8528 6.6985 1.6691 5.0679 1.3861 1.4284 5.1516 1.3238 1.3446 3.7215 2.2289 2.5159 1.6013 2.3886 2.0361 1.8201 1.0533 1.1741 1.1211 4.4336 3.0800 3.6165 2.1107 1.6387 3.3242 4.4773 5.0960 8.4389 3.3120 2.5466 3.5524 3.0643 2.7122 6.7119 7.2033 6.2092 6.1153 6.8118 1.0851 1.0881 1.0865 1.0930 1.0906 1.0963 1.0955 1.1007 1.0999 1.1005 0.0072 0.0130 0.0196 0.0429 0.0637 0.1502 0.1584 0.2433 0.2872 0.2804 0.6201 0.2814 0.5016 0.5812 0.9685 0.5754 0.6024 1.3913 1.4152 1.4802 1.2778 1.1527 1.5811 0.9323 0.6385 2.1350 0.9872 0.5920 0.7830 0.6422 1.2042 0.5420 0.7004 3.3024 3.3826 0.8511 2.6930 0.7765 0.8167 2.9719 0.7798 0.8045 2.2876 1.3899 1.6425 1.1125 1.7214 1.5318 1.4538 0.8574 0.9685 0.9398 3.8306 2.7902 3.5058 2.1242 1.6893 3.5624 4.9901 5.7071 9.6716 3.9343 3.0934 4.4281 3.8707 3.5430 9.4836 10.4200 9.2121 9.3641 10.5848 6.2611 6.3110 6.3137 6.3871 6.3983 6.4491 6.4861 6.5231 6.5458 6.9357 0.0919 0.7935 0.5553 0.3559 4.8235 1.8371 0.5116 1.6056 2.2270 1.2122 3.8233 0.5000 1.8626 1.4813 3.2811 3.2185 2.9709 16.3491 0.7182 3.4756 3.3285 19.4662 6.7101 49.4619 22.2269 25.3505 15.3957 0.0732 9.7753 80.4950 11.6229 2.3977 1.0740 12.3810 1.8350 4.4238 4.8357 1.1660 2.2262 1.1225 0.0018 0.4300 5.2408 8.3555 4.3337 10.1444 10.2387 38.3525 1.3210 0.0037 2.9410 3.2826 1.7212 40.5087 9.9528 18.6489 10.3688 23.9545 9.3215 15.6901 33.1083 4.2845 26.2406 35.7155 8.3608 0.3394 5.8233 5.7842 1.4531 1.4698 14.8609 1.7676 2.5922 2.7104 26.0588 8.2944 19.2484 1.2653 20.1393 16.3514 2.4240 7 7 7 7 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 0.02 0.01 -0.08 0.01 0.03 -0.12 0.02 -0.01 0.08 0.03 -0.01 0.00 -0.01 0.03 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