Gaussian 09 GINC-KIMIK2025 CBGUSER 000005546 EM64L-G09RevD.01 14-Apr-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 242.17529999999988 0 1 AuxInfo=1/0/N:19,17,18,14,15,10,8,9,12,13,11,16,5,6,7,1,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2,19.2/rA:30N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s2s3s9;s2s5s8;s4s6s9;s10;s10;s3s4s7;s14;s15;s17s18;s14;s15;s17;s18;s19;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24465.inp" -scrdir="/scratch/" chk=000005546.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 000005546 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 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 14 14 15 15 17 17 18 18 19 8 9 11 12 11 16 13 16 12 25 26 13 27 28 16 29 30 10 12 11 13 14 15 17 20 18 21 19 22 19 23 24 1.342 1.3469 1.3385 1.347 1.3385 1.3462 1.3452 1.3377 1.4127 1.0128 1.0122 1.4192 1.0125 1.0126 1.4116 1.0106 1.0106 1.4439 1.3678 1.3963 1.3818 1.3963 1.3963 1.3949 1.0875 1.3949 1.0875 1.3949 1.0862 1.3948 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 11 11 13 12 12 25 13 13 27 16 16 29 1 1 10 1 1 11 8 8 14 2 2 3 2 2 5 4 4 6 10 10 17 10 10 18 3 3 4 14 14 19 15 15 19 17 17 18 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 9 12 16 16 25 26 26 27 28 28 29 30 30 10 12 12 11 13 13 14 15 15 3 9 9 5 8 8 6 9 9 17 20 20 18 21 21 4 7 7 19 22 22 19 23 23 18 24 24 117.1994 118.6765 117.4239 114.1745 116.6185 118.948 117.4792 117.0346 118.2284 118.4756 119.4631 119.4634 121.0734 114.8874 121.1327 123.9798 122.2692 121.7185 116.0124 120.0773 120.1297 119.793 119.7537 119.1336 121.1127 118.5525 121.5886 119.8588 117.4223 124.6516 117.926 120.1056 120.8364 119.058 120.1014 120.8319 119.0667 126.6249 116.6231 116.7521 119.9988 120.0096 119.9915 120.0039 120.0095 119.9866 119.9973 119.9994 120.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 12 12 11 11 16 16 11 11 16 16 13 13 25 25 26 26 27 27 28 28 29 29 30 30 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 8 8 15 15 8 8 14 14 10 10 20 20 10 10 21 21 14 14 22 22 15 15 23 23 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 9 9 11 11 12 12 11 11 16 16 13 13 16 16 12 12 12 12 13 13 13 13 16 16 16 16 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 12 11 13 3 9 5 8 2 9 4 7 6 9 3 7 2 8 2 8 4 9 4 9 3 4 3 4 14 15 14 15 2 5 2 5 2 3 2 3 4 6 4 6 17 20 17 20 18 21 18 21 19 22 19 22 19 23 19 23 18 24 18 24 17 24 17 24 -179.9964 0.0002 0.0 179.9991 -179.971 0.0195 179.9902 -0.0197 179.9998 0.0096 0.0064 -179.9913 -179.9859 -0.0002 -0.011 179.9867 -0.399 179.6107 149.7165 -30.2738 -0.6167 179.3966 -152.4364 27.5769 -179.9569 0.0451 -0.0469 179.9551 -90.0011 90.0268 90.0023 -89.9697 0.0098 179.9997 -179.9939 -0.0039 -0.0101 179.9802 179.9908 -0.019 -179.9848 0.0009 0.0143 180.0 -179.9809 0.0285 -0.0087 -179.9993 179.9763 -0.0407 0.0041 179.9872 0.009 -179.9992 179.9997 -0.0084 0.0002 179.9949 -179.9831 0.0116 -0.0046 179.9971 -179.9964 0.0053 0.0 179.9983 -179.9947 0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8214 LenP2D= 27179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.46D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00594 0.00737 0.01233 0.01441 0.01534 0.01542 0.01546 0.01830 0.01996 0.02074 0.02133 0.02141 0.02152 0.02155 0.02156 0.02158 0.02160 0.02253 0.02289 0.02332 0.02377 0.02429 0.02727 0.02895 0.03123 0.04053 0.05110 0.14481 0.15740 0.15910 0.15979 0.15997 0.15999 0.16001 0.16003 0.16013 0.16047 0.16105 0.21095 0.22001 0.22194 0.23148 0.23636 0.24531 0.24811 0.24957 0.24998 0.25074 0.25103 0.25387 0.25680 0.31278 0.35076 0.35121 0.35261 0.35270 0.35295 0.37094 0.40105 0.41912 0.42295 0.42586 0.43441 0.43942 0.44782 0.45500 0.45621 0.45645 0.45811 0.45878 0.45922 0.46229 0.46549 0.47256 0.48062 0.50673 0.52115 0.52792 0.53423 0.54050 0.56016 0.56753 0.57329 0.57756 RFO step: Lambda=-1.80296263D-07. 1 2 3 0.00197764 0.00000156 0.00000000 0.00000072 0.00000033 0.00000033 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 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 2.55475 2.58824 2.60456 2.56518 2.59598 2.58033 2.55894 2.62575 2.60777 1.92600 1.92103 2.58359 1.92166 1.92703 2.59748 1.92004 1.92097 2.81165 2.77375 2.72947 2.74288 2.68781 2.69134 2.66448 2.06893 2.66900 2.07157 2.67477 2.07084 2.67167 2.07085 2.07027 2.07157 2.05612 2.01321 2.02425 2.04115 2.12554 2.10516 2.09064 2.05998 2.13159 2.08215 2.07148 2.12955 2.05647 2.07121 2.15524 2.13989 2.09580 2.04702 2.08421 2.13108 2.06714 2.07951 2.07956 2.12398 2.01985 2.14431 2.11845 2.09272 2.11733 2.07312 2.10871 2.06806 2.10642 2.10555 2.09335 2.08268 2.24052 2.03549 2.00718 2.09956 2.08991 2.09371 2.10066 2.08745 2.09499 2.08455 2.09963 2.09897 -3.10831 0.05749 0.01322 3.12083 -3.12631 0.03328 -3.06704 0.03864 -3.11210 0.01102 -0.00286 3.13891 -3.12924 0.00563 -0.00554 3.13587 0.02986 -3.07640 3.01112 -0.09515 0.01293 -3.12211 3.10817 -0.02687 3.14027 -0.00117 -0.00006 -3.14150 -0.66082 2.43818 2.45531 -0.72887 -0.08759 3.01612 3.07967 -0.09981 -0.06235 3.09772 3.11234 -0.01078 -3.10752 0.02743 0.00186 3.13681 3.11933 -0.02253 0.01876 -3.12310 -3.11355 -0.03321 -0.01415 3.06619 -0.00702 3.13242 3.13484 -0.00890 -0.00222 3.12564 -3.08293 0.04493 -0.00965 3.14084 3.13409 0.00140 0.01423 -3.13626 -3.11357 0.01913 0.00005 0.00002 0.00005 0.00000 0.00002 -0.00003 -0.00008 0.00005 -0.00002 -0.00006 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00003 0.00012 0.00000 -0.00002 -0.00003 0.00001 0.00004 -0.00001 0.00007 0.00000 -0.00005 0.00001 0.00000 0.00002 0.00004 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00003 -0.00001 0.00005 -0.00001 0.00001 0.00002 0.00001 -0.00007 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00004 -0.00001 0.00005 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00007 0.00004 -0.00002 0.00000 -0.00015 0.00010 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00008 0.00007 -0.00002 0.00002 0.00000 -0.00006 0.00008 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00043 0.00006 -0.00004 -0.00003 0.00000 -0.00009 -0.00005 0.00012 0.00013 0.00021 -0.00020 -0.00017 -0.00006 0.00019 0.00000 -0.00004 0.00027 0.00010 0.00003 -0.00014 0.00021 -0.00004 0.00032 0.00008 0.00000 0.00004 -0.00013 -0.00010 0.00028 0.00033 0.00067 0.00072 -0.00010 0.00008 -0.00050 -0.00031 0.00005 -0.00003 0.00004 -0.00004 -0.00018 0.00007 -0.00017 0.00008 -0.00008 -0.00007 -0.00014 -0.00012 0.00008 -0.00033 0.00013 -0.00028 0.00004 0.00001 0.00003 0.00000 -0.00004 -0.00009 0.00037 0.00032 0.00006 -0.00007 0.00009 -0.00004 -0.00006 0.00007 -0.00001 0.00012 0.00006 -0.00002 0.00009 -0.00009 0.00006 -0.00006 -0.00017 0.00010 0.00006 -0.00011 0.00000 -0.00002 -0.00002 -0.00004 -0.00006 -0.00001 0.00001 0.00010 0.00000 0.00015 0.00034 0.00005 -0.00011 -0.00011 0.00006 0.00013 -0.00005 0.00017 -0.00002 -0.00013 0.00002 -0.00001 -0.00002 0.00007 0.00005 0.00003 0.00031 -0.00031 -0.00004 0.00005 -0.00004 0.00002 -0.00005 0.00005 0.00000 -0.00007 0.00001 0.00005 -0.00001 0.00007 -0.00007 0.00011 -0.00019 0.00005 0.00014 -0.00009 -0.00004 0.00013 -0.00005 -0.00004 0.00016 0.00001 -0.00016 -0.00006 -0.00001 0.00007 0.00002 -0.00001 0.00001 0.00002 0.00006 -0.00008 0.00002 0.00000 -0.00002 -0.00006 -0.00010 0.00016 0.00002 -0.00005 0.00004 0.00086 0.00119 -0.00045 -0.00066 0.00079 0.00051 -0.00089 0.00026 -0.00024 0.00005 0.00056 0.00035 -0.00063 0.00002 -0.00060 -0.00039 0.00073 -0.00040 0.00045 -0.00068 -0.00026 -0.00089 0.00056 -0.00007 0.00048 0.00030 0.00084 0.00065 0.00049 -0.00028 0.00014 -0.00064 -0.00116 0.00005 -0.00080 0.00041 -0.00045 -0.00074 -0.00025 -0.00053 0.00070 0.00133 0.00050 0.00113 -0.00042 -0.00034 0.00033 0.00042 0.00063 0.00110 -0.00014 0.00033 -0.00037 -0.00014 -0.00046 -0.00023 -0.00002 -0.00029 -0.00048 -0.00076 0.00021 0.00030 -0.00002 0.00006 -0.00002 -0.00011 0.00026 0.00017 0.00011 0.00001 0.00008 -0.00004 0.00005 -0.00005 -0.00015 0.00010 -0.00001 -0.00011 0.00000 -0.00008 -0.00002 -0.00004 -0.00007 -0.00001 0.00001 0.00007 0.00001 0.00014 0.00030 0.00004 -0.00006 -0.00010 0.00005 0.00010 -0.00003 0.00016 -0.00001 -0.00011 0.00002 0.00000 0.00004 0.00011 0.00003 0.00004 0.00016 -0.00021 -0.00003 0.00003 -0.00002 0.00003 -0.00004 0.00004 0.00000 -0.00004 -0.00007 0.00011 -0.00002 0.00009 -0.00007 0.00005 -0.00011 0.00003 0.00013 -0.00011 -0.00002 0.00013 -0.00004 -0.00004 0.00013 0.00000 -0.00013 -0.00005 -0.00004 0.00009 0.00003 -0.00001 -0.00002 0.00001 0.00006 -0.00007 0.00003 -0.00001 -0.00003 -0.00005 -0.00008 0.00013 0.00001 -0.00004 0.00003 0.00129 0.00125 -0.00049 -0.00069 0.00078 0.00042 -0.00094 0.00038 -0.00011 0.00026 0.00036 0.00018 -0.00069 0.00021 -0.00060 -0.00042 0.00100 -0.00030 0.00048 -0.00082 -0.00005 -0.00093 0.00088 0.00001 0.00049 0.00033 0.00071 0.00055 0.00077 0.00005 0.00081 0.00008 -0.00126 0.00014 -0.00130 0.00010 -0.00040 -0.00077 -0.00020 -0.00058 0.00051 0.00140 0.00032 0.00121 -0.00051 -0.00041 0.00019 0.00029 0.00071 0.00077 0.00000 0.00005 -0.00033 -0.00013 -0.00044 -0.00023 -0.00005 -0.00038 -0.00011 -0.00044 0.00028 0.00023 0.00007 0.00002 -0.00008 -0.00004 0.00025 0.00029 2.55486 2.58824 2.60464 2.56514 2.59604 2.58028 2.55879 2.62585 2.60776 1.92589 1.92104 2.58351 1.92165 1.92699 2.59741 1.92003 1.92098 2.81172 2.77377 2.72961 2.74318 2.68785 2.69128 2.66438 2.06898 2.66910 2.07154 2.67493 2.07083 2.67156 2.07087 2.07027 2.07161 2.05623 2.01324 2.02429 2.04132 2.12533 2.10513 2.09067 2.05997 2.13162 2.08211 2.07152 2.12956 2.05642 2.07114 2.15535 2.13986 2.09590 2.04695 2.08426 2.13098 2.06716 2.07964 2.07945 2.12396 2.01998 2.14427 2.11841 2.09285 2.11733 2.07299 2.10865 2.06802 2.10651 2.10558 2.09335 2.08265 2.24053 2.03554 2.00711 2.09960 2.08990 2.09368 2.10061 2.08737 2.09512 2.08456 2.09959 2.09900 -3.10702 0.05874 0.01273 3.12014 -3.12553 0.03370 -3.06799 0.03902 -3.11221 0.01128 -0.00250 3.13909 -3.12993 0.00584 -0.00614 3.13545 0.03086 -3.07670 3.01160 -0.09597 0.01288 -3.12304 3.10905 -0.02686 3.14075 -0.00084 0.00065 -3.14094 -0.66005 2.43823 2.45611 -0.72879 -0.08885 3.01625 3.07838 -0.09971 -0.06274 3.09695 3.11214 -0.01136 -3.10701 0.02883 0.00218 3.13802 3.11882 -0.02294 0.01896 -3.12280 -3.11284 -0.03244 -0.01415 3.06624 -0.00736 3.13229 3.13441 -0.00913 -0.00227 3.12526 -3.08303 0.04449 -0.00938 3.14107 3.13416 0.00142 0.01415 -3.13630 -3.11332 0.01943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000023 0.008922 0.001978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.430732e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 14 14 15 15 17 17 18 18 19 8 9 11 12 11 16 13 16 12 25 26 13 27 28 16 29 30 10 12 11 13 14 15 17 20 18 21 19 22 19 23 24 1.3519 1.3696 1.3783 1.3574 1.3737 1.3655 1.3541 1.3895 1.38 1.0192 1.0166 1.3672 1.0169 1.0197 1.3745 1.016 1.0165 1.4879 1.4678 1.4444 1.4515 1.4223 1.4242 1.41 1.0948 1.4124 1.0962 1.4154 1.0958 1.4138 1.0958 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 8 11 11 13 12 12 25 13 13 27 16 16 29 1 1 10 1 1 11 8 8 14 2 2 3 2 2 5 4 4 6 10 10 17 10 10 18 3 3 4 14 14 19 15 15 19 17 17 18 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 9 12 16 16 25 26 26 27 28 28 29 30 30 10 12 12 11 13 13 14 15 15 3 9 9 5 8 8 6 9 9 17 20 20 18 21 21 4 7 7 19 22 22 19 23 23 18 24 24 118.6922 117.8069 115.3486 115.9811 116.9495 121.7846 120.6167 119.785 118.0284 122.1309 119.2986 118.6869 122.0144 117.8268 118.6717 123.4859 122.6066 120.0807 117.2856 119.4162 122.1021 118.4382 119.147 119.1499 121.6948 115.729 122.86 121.3782 119.9038 121.3139 118.7812 120.82 118.491 120.689 120.6393 119.9402 119.3286 128.3722 116.6247 115.0031 120.296 119.7432 119.9607 120.3592 119.6021 120.0339 119.4361 120.2999 120.262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 12 12 11 11 16 16 11 11 16 16 13 13 25 25 26 26 27 27 28 28 29 29 30 30 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 8 8 15 15 8 8 14 14 10 10 20 20 10 10 21 21 14 14 22 22 15 15 23 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 9 9 11 11 12 12 11 11 16 16 13 13 16 16 12 12 12 12 13 13 13 13 16 16 16 16 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 12 11 13 3 9 5 8 2 9 4 7 6 9 3 7 2 8 2 8 4 9 4 9 3 4 3 4 14 15 14 15 2 5 2 5 2 3 2 3 4 6 4 6 17 20 17 20 18 21 18 21 19 22 19 22 19 23 19 23 18 24 18 24 17 24 17 -178.0931 3.2939 0.7577 178.8105 -179.1245 1.9066 -175.7287 2.2141 -178.31 0.6316 -0.1639 179.8465 -179.2925 0.3225 -0.3174 179.6724 1.7109 -176.265 172.5243 -5.4516 0.7408 -178.884 178.0852 -1.5395 179.9241 -0.067 -0.0035 -179.9946 -37.8621 139.6977 140.6788 -41.7614 -5.0183 172.8109 176.4524 -5.7184 -3.5721 177.4863 178.3238 -0.6178 -178.0478 1.5714 0.1065 179.7258 178.7243 -1.2909 1.075 -178.9402 -178.3933 -1.9031 -0.8106 175.6797 -0.4023 179.4746 179.6133 -0.5099 -0.1271 179.0859 -176.6386 2.5744 -0.5531 179.9567 179.5704 0.0801 0.8153 -179.6942 -178.3943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.17529999999988 AuxInfo=1/0/N:19,17,18,14,15,10,8,9,12,13,11,16,5,6,7,1,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2,19.2/rA:30N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s2s3s9;s2s5s8;s4s6s9;s10;s10;s3s4s7;s14;s15;s17s18;s14;s15;s17;s18;s19;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.767222 0.000000 3.619356 2.315448 0.000000 3.636326 4.101558 2.397971 0.000000 3.644196 2.372551 4.687979 6.272759 0.000000 2.756681 4.756860 4.114841 2.362652 6.300806 0.000000 5.438324 4.662399 2.346952 2.341392 7.034917 4.703853 0.000000 1.341962 2.369704 4.044161 4.710169 2.406379 4.097935 6.180305 0.000000 1.346851 2.358202 2.381766 2.415156 4.077537 2.400048 4.091590 2.295032 0.000000 2.348710 3.714051 5.486684 5.967842 2.878262 4.913458 7.589142 1.443864 3.587329 0.000000 2.402482 1.338486 1.338491 2.763072 3.596185 3.655601 3.569048 2.705777 1.396337 4.148683 0.000000 2.360058 1.346979 3.537112 4.893315 1.412678 4.919597 5.856637 1.367827 2.664926 2.482601 2.310023 0.000000 2.383355 3.585606 2.695692 1.345242 5.457211 1.419151 3.543982 3.581999 1.381822 4.731990 2.356184 4.044601 0.000000 3.205789 4.551656 6.303027 6.714515 3.528861 5.537490 8.364219 2.460684 4.417370 1.396250 4.996506 3.347168 5.475912 0.000000 3.206730 4.552461 6.303805 6.715476 3.528982 5.538522 8.364900 2.461381 4.418364 1.396308 4.997404 3.347707 5.476963 2.415900 0.000000 4.026706 3.526206 1.346206 1.337680 5.870279 3.554716 1.411644 4.804425 2.680034 6.197530 2.294257 4.603640 2.252314 6.985651 6.986471 0.000000 4.447634 5.876386 7.676229 7.998423 4.557838 6.609115 9.727099 3.739358 5.724684 2.418511 6.358774 4.611208 6.718503 1.394921 2.789722 8.337960 0.000000 4.448298 5.876953 7.676836 7.999229 4.557842 6.610001 9.727668 3.739771 5.725435 2.418488 6.359444 4.611534 6.719361 2.789649 1.394897 8.338629 2.415900 0.000000 4.953457 6.437570 8.278121 8.568924 4.993419 7.084837 10.341672 4.236544 6.277409 2.792680 6.940658 5.127817 7.260896 2.416009 2.416011 8.938029 1.394862 1.394818 0.000000 3.300245 4.438451 6.055669 6.491693 3.676701 5.472274 8.052000 2.695872 4.324907 2.165404 4.829071 3.407214 5.334684 1.087542 3.407729 6.720389 2.145271 3.877086 3.395145 0.000000 3.301700 4.439866 6.057005 6.493293 3.676953 5.473923 8.053127 2.696898 4.326557 2.165387 4.830615 3.408118 5.336422 3.407666 1.087516 6.721766 3.877134 2.145322 3.395165 4.317100 0.000000 5.262151 6.642161 8.402733 8.691146 5.312574 7.277026 10.412668 4.612864 6.491671 3.402578 7.117882 5.421157 7.432674 2.154315 3.875875 9.044155 1.086153 3.400135 2.154069 2.466390 4.963277 0.000000 5.263074 6.643049 8.403696 8.692401 5.312606 7.278356 10.413578 4.613412 6.492790 3.402479 7.118918 5.421642 7.433979 3.875698 2.154206 9.045212 3.400012 1.086049 2.153891 4.963125 2.466445 4.296900 0.000000 6.012109 7.510412 9.363841 9.609498 5.968361 8.033572 11.417326 5.322548 7.344222 3.878683 8.026519 6.191555 8.290167 3.400158 3.400172 10.011527 2.154029 2.154030 1.086003 4.289324 4.289377 2.480791 2.480678 0.000000 4.430118 2.525598 4.736031 6.618124 1.012811 6.961373 7.045273 3.296177 4.627190 3.889417 3.858979 2.074503 5.972953 4.490918 4.487731 6.018947 5.495253 5.492558 5.932744 4.538543 4.532966 6.190642 6.186428 6.871286 0.000000 3.976215 3.237053 5.529150 6.945017 1.012202 6.708522 7.866570 2.655530 4.647246 2.634240 4.370145 2.098670 6.018573 2.960640 3.304823 6.655339 3.816767 4.089424 4.306574 3.152180 3.713526 4.494130 4.902199 5.222333 1.731016 0.000000 3.768030 5.626795 4.664228 2.515957 7.284186 1.012494 4.762854 5.108529 3.299893 5.909400 4.437665 5.891398 2.084548 6.491123 6.495692 3.840555 7.521762 7.525734 7.989264 6.392011 6.400080 8.147897 8.154312 8.904026 7.912289 7.710783 0.000000 2.486517 4.894827 4.678673 3.232532 6.109846 1.012617 5.546463 3.778228 2.614173 4.353746 3.980912 4.800399 2.097333 4.815095 5.019005 4.320050 5.798510 5.968946 6.312268 4.760167 5.122531 6.412243 6.684498 7.223587 6.869505 6.371200 1.740173 0.000000 6.004450 5.563187 3.263516 2.530486 7.929941 4.799224 1.010607 6.883685 4.679200 8.252251 4.386790 6.696189 3.863102 9.005619 9.006496 2.101777 10.345493 10.346247 10.954505 8.688628 8.690099 11.014993 11.016208 12.016511 7.995415 8.734052 4.642041 5.705613 0.000000 5.996065 4.746075 2.532732 3.256900 7.080053 5.599042 1.010580 6.564838 4.665286 8.003006 3.865521 6.036387 4.349097 8.784326 8.785103 2.101758 10.164619 10.165264 10.789048 8.454028 8.455355 10.849395 10.850449 11.873310 6.945072 7.957039 5.731927 6.398355 1.759789 0.000000 0.9637681 0.2122545 0.1853122 -13.99057 -13.97004 -9.99745 -9.98585 -9.98575 -9.96405 -9.94233 -9.93181 -9.91692 -9.91079 -9.91005 -9.90919 -9.90889 -9.90857 -0.94634 -0.91568 -0.86759 -0.84613 -0.83239 -0.80025 -0.79296 -0.78844 -0.72999 -0.68813 -0.68545 -0.63692 -0.61581 -0.58246 -0.55861 -0.55785 -0.52620 -0.52338 -0.51074 -0.47993 -0.47818 -0.46067 -0.44894 -0.43308 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AuxInfo=1/0/N:19,17,18,14,15,10,8,9,12,13,11,16,5,6,7,1,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2,19.2/rA:30N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s2s3s9;s2s5s8;s4s6s9;s10;s10;s3s4s7;s14;s15;s17s18;s14;s15;s17;s18;s19;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855158 0.000000 3.718364 2.373000 0.000000 3.682267 4.198155 2.480053 0.000000 3.688497 2.318044 4.690385 6.306786 0.000000 2.796428 4.858099 4.201149 2.355588 6.359585 0.000000 5.460324 4.703352 2.331521 2.331200 7.019992 4.686329 0.000000 1.351918 2.481783 4.170186 4.786659 2.483567 4.148152 6.242371 0.000000 1.369637 2.434174 2.461365 2.446112 4.092813 2.426271 4.091558 2.341270 0.000000 2.432966 3.849223 5.656823 6.099420 3.010311 5.032455 7.698987 1.487862 3.694135 0.000000 2.468636 1.378272 1.373735 2.820237 3.579319 3.720643 3.564378 2.797239 1.444372 4.284493 0.000000 2.426167 1.357434 3.598256 4.970240 1.379970 5.006469 5.888557 1.467807 2.716041 2.603467 2.342604 0.000000 2.444485 3.735198 2.834135 1.354131 5.541628 1.367177 3.555091 3.674763 1.451470 4.875942 2.472876 4.166021 0.000000 2.926416 4.937102 6.488345 6.499318 4.246648 5.010285 8.343385 2.513069 4.268899 1.422327 5.146787 3.789188 5.186835 0.000000 3.654478 4.481363 6.511086 7.215323 3.071015 6.267602 8.651358 2.548386 4.809457 1.424196 5.170937 3.175078 6.051381 2.445534 0.000000 4.086244 3.585537 1.365451 1.389486 5.872327 3.594190 1.374529 4.893149 2.717222 6.338301 2.314677 4.656401 2.326555 6.972175 7.326052 0.000000 4.298172 6.230685 7.878534 7.854589 5.208804 6.213894 9.739884 3.814735 5.656004 2.462929 6.527201 4.998476 6.523301 1.409981 2.823336 8.367210 0.000000 4.823283 5.878789 7.898878 8.456516 4.308838 7.264313 10.005907 3.839215 6.074688 2.464422 6.547810 4.553410 7.229298 2.821589 1.412373 8.665112 2.443184 0.000000 5.090816 6.634270 8.506617 8.745963 5.239547 7.251223 10.502682 4.340083 6.437795 2.852751 7.135596 5.314932 7.441162 2.450520 2.451946 9.132918 1.415429 1.413788 0.000000 2.658023 4.959830 6.192670 5.916438 4.696490 4.305201 7.864523 2.696209 3.892229 2.169634 4.928468 4.011626 4.606146 1.094832 3.432643 6.515197 2.182300 3.916326 3.446538 0.000000 3.956732 4.159246 6.259674 7.250671 2.668687 6.609221 8.452093 2.779641 4.899360 2.188257 4.998995 2.960597 6.208772 3.442578 1.096228 7.188596 3.918205 2.171006 3.438846 4.341786 0.000000 4.972230 7.096019 8.599242 8.346457 6.187125 6.526412 10.337005 4.685220 6.299205 3.452049 7.280911 5.919375 7.006940 2.173022 3.919172 8.976704 1.095843 3.437681 2.180265 2.512454 5.013932 0.000000 5.761840 6.540495 8.630074 9.329032 4.805671 8.226070 10.775612 4.719294 6.954419 3.453104 7.311743 5.243126 8.141327 3.917262 2.173652 9.462246 3.438314 1.095845 2.179577 5.011913 2.491015 4.346401 0.000000 6.158519 7.716646 9.601611 9.793839 6.231242 8.209155 11.586164 5.435585 7.513502 3.948287 8.230888 6.388554 8.476028 3.443739 3.444989 10.215092 2.183655 2.181770 1.095541 4.354008 4.342245 2.515431 2.514442 0.000000 4.473527 2.451596 4.708178 6.635391 1.019196 7.004328 7.012221 3.385246 4.634153 4.028136 3.823580 2.053754 6.047404 5.246957 4.023595 5.997297 6.202549 5.213400 6.193146 5.646798 3.490035 7.169148 5.601692 7.152766 0.000000 4.036523 3.257459 5.616591 7.044775 1.016567 6.808999 7.934864 2.709588 4.709978 2.696862 4.425916 2.101320 6.150984 3.847028 2.491809 6.737366 4.593528 3.541902 4.473172 4.464395 2.234837 5.582747 4.001462 5.404760 1.768475 0.000000 3.812965 5.758668 4.796911 2.564047 7.357015 1.016901 4.806557 5.164657 3.354584 6.018133 4.538900 5.995919 2.069902 5.913132 7.245310 3.938462 7.053113 8.200360 8.126271 5.156800 7.592246 7.274224 9.160136 9.046290 7.973437 7.823281 0.000000 2.400246 4.932048 4.757015 3.264656 6.085998 1.019738 5.570346 3.700825 2.572400 4.334584 4.003115 4.798551 2.054093 4.151976 5.578734 4.379949 5.280954 6.461127 6.344941 3.452605 6.041705 5.557287 7.445217 7.269524 6.842385 6.395878 1.782412 0.000000 6.007071 5.603864 3.256820 2.487188 7.911609 4.749280 1.016041 6.926953 4.662972 8.344115 4.380320 6.722834 3.833492 8.878659 9.355532 2.070877 10.260004 10.675860 11.092435 8.322065 9.216524 10.787258 11.477970 12.161240 7.961076 8.796073 4.651029 5.715276 0.000000 6.030609 4.782621 2.496172 3.260116 7.067667 5.594413 1.016535 6.642878 4.676078 8.125440 3.859347 6.071226 4.381220 8.880721 8.985500 2.064971 10.281065 10.373170 10.966249 8.472448 8.688034 10.936444 11.087053 12.058947 6.913621 8.032805 5.785572 6.428876 1.777855 0.000000 0.9226819 0.2085541 0.1742927 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8164 LenP2D= 26927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.95D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -845.782377438784 -845.882465209472 -0.100087770687 -846.021887936551 -0.139422727079 -846.025706335440 -0.003818398889 -846.054272544358 -0.028566208918 -846.057954120068 -0.003681575710 -846.058304516979 -0.000350396911 -846.058321365027 -0.000016848048 -846.058327559407 -0.000006194379 -846.058225639034 0.000101920373 -846.058225423196 0.000000215838 -846.058225930875 -0.000000507679 -846.058226022162 -0.000000091288 -846.058226042510 -0.000000020347 -846.058226043067 -0.000000000557 -846.058226043128 -0.000000000061 -846.058226043150 -0.000000000023 -846.058226043 17 8.433758863373e+02 -4.638602881316e+03 1.615831535248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.24362757e-01 4.40620354e-01 -5.27485026e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009720929 0.013234474 -0.001758225 0.015662239 -0.040750119 0.001142984 -0.028528749 -0.024514725 -0.000611672 0.004599187 0.031567427 0.001701388 -0.017028791 0.013489546 -0.001084248 -0.015199517 -0.027139826 -0.004201541 0.027253023 0.007685982 -0.000262591 0.004216437 0.058612806 -0.000376769 0.019008760 -0.004082804 -0.000963373 0.014216404 -0.003319059 0.000401773 -0.007186732 -0.011357077 0.002796024 -0.006337123 -0.070388632 -0.003075342 -0.009885741 0.089155059 -0.002181401 0.000990198 -0.001452179 -0.011766996 0.001232665 -0.000495651 0.012246949 -0.044874716 -0.037072700 0.002343412 0.006143581 0.001722307 -0.009490122 0.004594139 0.001611364 0.009395920 0.013122523 0.003217804 -0.000530544 -0.005029601 -0.000583224 -0.004022937 -0.004819115 -0.001175712 0.003349458 0.003096753 0.000996478 -0.005747791 0.003021449 0.000898845 0.005756517 0.006618246 0.001623303 -0.000043847 -0.005087264 -0.005394911 -0.000367211 0.007902334 0.002896038 0.002422732 -0.005829330 0.002995685 -0.000531048 0.009433522 -0.001309631 0.005424959 -0.002145215 0.004844283 0.000092080 0.001119505 -0.005515152 -0.000058538 0.089155059 0.017902057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -846.097243492603 -846.097372628367 -0.000129135764 -846.097367915916 0.000004712451 -846.097373965518 -0.000006049602 -846.097348135600 0.000025829919 -846.097347950489 0.000000185111 -846.097348334160 -0.000000383671 -846.097348369883 -0.000000035723 -846.097348396663 -0.000000026780 -846.097348396953 -0.000000000290 -846.097348397015 -0.000000000062 -846.097348397034 -0.000000000019 -846.097348397 12 8.421428853701e+02 -4.593727837739e+03 1.594218379988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.00213 -0.01395 -0.00626 0.00615 0.00713 0.00246 -0.02241 -0.02196 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|30 H 1S|2S 1.15971 0.83031 0.87987 0.76431 0.96025 1.12842 0.84506 -0.07232 0.26554 0.27793 1.15970 0.83034 0.88120 0.75498 0.92855 1.11381 0.89898 -0.13544 0.27474 0.29657 1.15969 0.83037 0.88150 0.73293 0.93171 1.07534 0.94266 -0.03394 0.21891 0.30743 1.15964 0.83047 0.87631 0.72344 1.00795 1.00969 0.94272 0.10119 0.13459 0.31021 1.15907 0.83129 0.81951 0.75567 0.99285 0.97224 1.18586 0.18348 0.22028 0.51615 1.15905 0.83133 0.82055 0.74452 1.00894 0.97487 1.17284 0.19095 0.20994 0.50315 1.15908 0.83133 0.82431 0.72537 0.95715 1.01602 1.17901 0.18385 0.19835 0.50729 1.17428 0.81399 0.75677 0.42452 0.90486 0.86724 0.82583 -0.11369 0.11452 0.25630 1.17417 0.81412 0.75263 0.36670 0.86025 0.91172 0.87204 0.04106 0.08437 0.24005 1.17436 0.81384 0.75317 0.46670 0.89790 0.83630 0.86676 -0.10719 0.07470 -0.09002 1.17437 0.81407 0.77601 0.32317 0.89013 0.88972 0.78791 -0.08750 0.24337 0.21517 1.17443 0.81405 0.77367 0.31465 0.87949 0.88476 0.77617 0.01333 0.12507 0.18780 1.17442 0.81398 0.77989 0.26526 0.90723 0.87180 0.76677 0.05589 0.05378 0.16926 1.17440 0.81399 0.75425 0.55838 0.92649 0.81410 0.86515 0.09798 0.17985 0.19877 1.17437 0.81402 0.74878 0.56594 0.91252 0.83350 0.86990 0.05652 0.25784 0.19314 1.17445 0.81427 0.78343 0.25301 0.86670 0.87306 0.78248 0.02416 0.27400 0.19993 1.17442 0.81413 0.75545 0.52672 0.91192 0.82583 0.86583 -0.00287 0.21107 0.14528 1.17442 0.81414 0.75524 0.52356 0.91717 0.81762 0.86888 0.06302 0.15264 0.14424 1.17442 0.81417 0.75608 0.53116 0.93305 0.81540 0.85185 0.14528 0.15202 0.06482 0.51349 0.23260 0.51576 0.20948 0.51579 0.25581 0.51591 0.25457 0.51560 0.25247 0.48592 0.18099 0.48946 0.16820 0.48836 0.18564 0.48206 0.16952 0.48940 0.18340 0.48806 0.17916 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 N N N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.039077 -0.003419 -0.046606 -0.096206 -0.636416 -0.616155 -0.581759 -0.024632 -0.117126 0.313471 -0.026421 0.056585 0.141720 -0.383350 -0.426525 -0.045488 -0.227783 -0.230934 -0.238243 0.253910 0.274764 0.228403 0.229527 0.231929 0.333091 0.342339 0.325995 0.348424 0.327199 0.332784 0.00000 9.39686301e-01 5.30563748e-01 -2.76372108e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3884 1.3486 -0.7025 2.8314 -84.2085 -98.5904 -110.2686 -8.9099 2.0645 -6.0187 13.4806 -0.9012 -12.5794 -8.9099 2.0645 -6.0187 -75.5889 14.0124 4.4836 14.8918 2.4211 13.3738 13.2505 4.6898 -12.8642 -14.2283 -4749.1833 -1015.3129 -338.4235 144.4430 -38.6816 -163.4075 108.3297 -45.4689 175.1190 -1232.8278 -1125.6864 -267.7054 -21.6909 -1.7325 1.1228 0 -846.0973484 8.684E-9 4.375E-5 10.0225173,-0.6700275,-9.3524899,-6.6243125,1.5349374,-4.4747532 C01 [X(C12H11N7)] 0.9396863 0.5305637 -0.2763721 @ -0.000015165 -0.000004335 -0.000046974 0.000050205 0.000016812 0.000010534 -0.000043246 0.000044995 -0.000009439 0.000091640 0.000046646 -0.000032345 -0.000043513 -0.000028283 0.000061155 0.000009973 -0.000040072 -0.000017856 0.000023667 0.000009748 -0.000001327 0.000027780 -0.000022439 0.000071667 0.000102749 -0.000018265 0.000013791 0.000062011 -0.000009756 -0.000001366 -0.000057580 -0.000026730 -0.000006776 -0.000004558 -0.000065168 -0.000094143 -0.000192356 0.000134557 0.000061878 0.000030098 0.000025295 -0.000009374 -0.000065408 -0.000007475 -0.000008842 -0.000016941 -0.000083771 0.000031622 -0.000068385 0.000002031 -0.000037958 0.000085917 0.000023713 -0.000044968 0.000008045 -0.000040829 0.000086329 -0.000013754 0.000001107 -0.000001127 0.000003090 -0.000000861 -0.000006310 0.000002748 -0.000011904 -0.000004990 -0.000009568 0.000004806 0.000019393 0.000001620 -0.000001414 -0.000008563 0.000029456 0.000045422 -0.000009565 0.000004899 0.000012492 -0.000001422 0.000005548 -0.000005390 -0.000007879 -0.000007551 -0.000010516 -0.000012915 0.000001942 0.000004674 -0.000006760 -0.000003362 0.000004912 0.000014530 242.17529999999988 AuxInfo=1/0/N:19,17,18,14,15,10,8,9,12,13,11,16,5,6,7,1,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2,19.2/rA:30N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s2s3s9;s2s5s8;s4s6s9;s10;s10;s3s4s7;s14;s15;s17s18;s14;s15;s17;s18;s19;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000005546 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H11N7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.17529999999988 0 1 AuxInfo=1/0/N:19,17,18,14,15,10,8,9,12,13,11,16,5,6,7,1,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2,19.2/rA:30N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s2s3s9;s2s5s8;s4s6s9;s10;s10;s3s4s7;s14;s15;s17s18;s14;s15;s17;s18;s19;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25610.inp" -scrdir="/scratch/" chk=000005546-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 000005546 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 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000213 0.000058 0.026188 0.008065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.518033e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1311.2692296264 212 500 212 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 242.17529999999988 AuxInfo=1/0/N:19,17,18,14,15,10,8,9,12,13,11,16,5,6,7,1,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2,19.2/rA:30N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s2s3s9;s2s5s8;s4s6s9;s10;s10;s3s4s7;s14;s15;s17s18;s14;s15;s17;s18;s19;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855158 0.000000 3.718364 2.373001 0.000000 3.682267 4.198155 2.480053 0.000000 3.688498 2.318045 4.690386 6.306787 0.000000 2.796428 4.858098 4.201149 2.355588 6.359586 0.000000 5.460323 4.703352 2.331520 2.331199 7.019992 4.686328 0.000000 1.351918 2.481783 4.170186 4.786659 2.483567 4.148152 6.242371 0.000000 1.369638 2.434173 2.461364 2.446112 4.092813 2.426271 4.091557 2.341270 0.000000 2.432966 3.849222 5.656823 6.099420 3.010311 5.032455 7.698986 1.487862 3.694135 0.000000 2.468636 1.378272 1.373735 2.820236 3.579320 3.720642 3.564377 2.797239 1.444371 4.284492 0.000000 2.426168 1.357434 3.598256 4.970241 1.379971 5.006469 5.888557 1.467807 2.716041 2.603467 2.342605 0.000000 2.444484 3.735198 2.834135 1.354132 5.541629 1.367176 3.555091 3.674763 1.451470 4.875942 2.472876 4.166022 0.000000 2.926416 4.937102 6.488346 6.499318 4.246649 5.010285 8.343384 2.513069 4.268899 1.422327 5.146787 3.789189 5.186834 0.000000 3.654478 4.481363 6.511086 7.215323 3.071015 6.267602 8.651357 2.548386 4.809457 1.424196 5.170937 3.175078 6.051380 2.445535 0.000000 4.086244 3.585538 1.365451 1.389485 5.872328 3.594189 1.374528 4.893149 2.717222 6.338301 2.314677 4.656402 2.326555 6.972175 7.326052 0.000000 4.298173 6.230685 7.878535 7.854589 5.208804 6.213894 9.739884 3.814735 5.656004 2.462929 6.527201 4.998476 6.523301 1.409981 2.823336 8.367211 0.000000 4.823284 5.878789 7.898879 8.456516 4.308838 7.264313 10.005907 3.839215 6.074689 2.464422 6.547810 4.553411 7.229298 2.821590 1.412374 8.665112 2.443184 0.000000 5.090817 6.634270 8.506618 8.745963 5.239547 7.251223 10.502681 4.340083 6.437795 2.852751 7.135596 5.314932 7.441162 2.450520 2.451946 9.132918 1.415429 1.413788 0.000000 2.658024 4.959830 6.192670 5.916438 4.696490 4.305201 7.864523 2.696209 3.892230 2.169634 4.928468 4.011626 4.606146 1.094831 3.432642 6.515197 2.182300 3.916327 3.446538 0.000000 3.956732 4.159246 6.259675 7.250671 2.668687 6.609220 8.452092 2.779641 4.899360 2.188258 4.998995 2.960597 6.208772 3.442578 1.096228 7.188596 3.918205 2.171006 3.438846 4.341786 0.000000 4.972230 7.096018 8.599242 8.346457 6.187125 6.526411 10.337004 4.685219 6.299205 3.452049 7.280910 5.919374 7.006940 2.173022 3.919172 8.976703 1.095843 3.437680 2.180264 2.512454 5.013931 0.000000 5.761840 6.540494 8.630075 9.329032 4.805671 8.226070 10.775611 4.719293 6.954419 3.453104 7.311743 5.243126 8.141326 3.917262 2.173652 9.462246 3.438313 1.095844 2.179577 5.011913 2.491014 4.346401 0.000000 6.158519 7.716645 9.601611 9.793839 6.231242 8.209155 11.586164 5.435585 7.513503 3.948287 8.230888 6.388554 8.476028 3.443739 3.444989 10.215093 2.183654 2.181770 1.095541 4.354008 4.342245 2.515431 2.514442 0.000000 4.473528 2.451596 4.708178 6.635391 1.019196 7.004328 7.012220 3.385246 4.634153 4.028136 3.823580 2.053754 6.047404 5.246957 4.023596 5.997298 6.202549 5.213400 6.193146 5.646798 3.490036 7.169147 5.601692 7.152766 0.000000 4.036523 3.257459 5.616592 7.044776 1.016567 6.808999 7.934864 2.709588 4.709978 2.696862 4.425916 2.101320 6.150984 3.847028 2.491809 6.737366 4.593527 3.541901 4.473171 4.464394 2.234837 5.582746 4.001462 5.404760 1.768476 0.000000 3.812964 5.758667 4.796910 2.564047 7.357015 1.016901 4.806556 5.164657 3.354584 6.018132 4.538899 5.995919 2.069901 5.913132 7.245310 3.938461 7.053114 8.200360 8.126271 5.156800 7.592245 7.274224 9.160136 9.046290 7.973437 7.823281 0.000000 2.400246 4.932047 4.757014 3.264656 6.085998 1.019738 5.570346 3.700825 2.572400 4.334583 4.003114 4.798551 2.054092 4.151976 5.578734 4.379949 5.280955 6.461128 6.344941 3.452606 6.041704 5.557288 7.445217 7.269524 6.842385 6.395877 1.782412 0.000000 6.007070 5.603864 3.256820 2.487188 7.911609 4.749280 1.016042 6.926953 4.662972 8.344115 4.380320 6.722834 3.833492 8.878659 9.355531 2.070877 10.260004 10.675861 11.092435 8.322065 9.216524 10.787257 11.477969 12.161240 7.961076 8.796073 4.651028 5.715276 0.000000 6.030608 4.782621 2.496171 3.260115 7.067667 5.594413 1.016535 6.642877 4.676076 8.125439 3.859346 6.071226 4.381220 8.880720 8.985499 2.064970 10.281065 10.373170 10.966249 8.472447 8.688033 10.936443 11.087052 12.058946 6.913620 8.032805 5.785571 6.428875 1.777856 0.000000 C12H11N7 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 0 242.17529999999988 AuxInfo=1/0/N:19,17,18,14,15,10,8,9,12,13,11,16,5,6,7,1,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2,19.2/rA:30N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s2s3s9;s2s5s8;s4s6s9;s10;s10;s3s4s7;s14;s15;s17s18;s14;s15;s17;s18;s19;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9226820 0.2085541 0.1742927 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= 9316 NPrTT= 48637 LenC2= 8164 LenP2D= 26927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.95D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -845.831921049637 -845.866167946464 -0.034246896827 -846.044175595794 -0.178007649330 -846.050347046453 -0.006171450659 -846.093636123244 -0.043289076791 -846.096932753449 -0.003296630205 -846.097291706870 -0.000358953422 -846.097321411889 -0.000029705018 -846.097335282324 -0.000013870435 -846.097344753184 -0.000009470860 -846.097344412373 0.000000340811 -846.097344944537 -0.000000532164 -846.097344988854 -0.000000044317 -846.097345010446 -0.000000021591 -846.097345011102 -0.000000000656 -846.097345011138 -0.000000000036 -846.097345011156 -0.000000000018 -846.097345011 17 8.421429326192e+02 -4.593727745710e+03 1.594218238453e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735081. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 1.30D+03 2.23D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 2.47D+02 2.42D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 1.18D+00 1.13D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 8.86D-04 2.21D-03. 75 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 1.96D-07 2.88D-05. 15 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 2.11D-11 5.38D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 5.71D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.282 -6.067 186.697 0.687 -8.750 84.465 732.152 -38.670 420.368 1.071 -27.689 143.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1983.300S 2017-04-14T03:32:11.000+02:00 -14.01995 -14.01802 -14.01609 -14.00945 -13.99131 -13.98740 -13.97457 -9.99807 -9.99105 -9.98833 -9.96840 -9.95238 -9.93691 -9.92758 -9.91629 -9.91598 -9.91504 -9.91453 -9.91185 -0.92442 -0.89960 -0.86813 -0.85002 -0.82771 -0.79851 -0.78451 -0.77867 -0.71396 -0.68352 -0.67307 -0.61665 -0.60850 -0.57782 -0.55675 -0.54989 -0.52745 -0.51815 -0.50290 -0.48618 -0.47522 -0.46336 -0.44504 -0.43416 -0.41837 -0.41551 -0.41240 -0.40061 -0.40028 -0.38215 -0.37951 -0.36644 -0.33750 -0.33153 -0.31826 -0.30978 -0.30024 -0.28806 -0.25395 -0.24906 -0.23807 -0.23343 -0.21449 -0.21218 -0.20203 -0.18199 -0.18126 -0.08940 -0.05802 -0.04698 -0.02646 -0.01061 0.04370 0.07001 0.07008 0.07906 0.09006 0.09363 0.11264 0.11413 0.12474 0.12701 0.12867 0.13675 0.14571 0.15501 0.16530 0.17408 0.19328 0.19734 0.20179 0.20644 0.21327 0.21847 0.22719 0.24168 0.24693 0.25213 0.26257 0.26608 0.27302 0.28280 0.28861 0.29712 0.30412 0.32343 0.32930 0.33651 0.33805 0.34080 0.34868 0.35268 0.35830 0.36418 0.36937 0.36973 0.37857 0.38039 0.38949 0.39420 0.40555 0.41728 0.41939 0.42442 0.42586 0.43525 0.43843 0.45119 0.46363 0.46514 0.47226 0.48320 0.49116 0.49334 0.50338 0.51096 0.52806 0.53493 0.55349 0.57493 0.57920 0.58483 0.59993 0.60591 0.61619 0.62566 0.62943 0.63653 0.64742 0.66814 0.68325 0.69769 0.72034 0.73079 0.74072 0.74789 0.76452 0.76819 0.78630 0.80288 0.81509 0.84293 0.86339 0.89182 0.90027 0.90880 0.92672 0.93849 0.95844 0.96382 0.97670 0.98469 1.01723 1.02670 1.03570 1.05178 1.07780 1.10727 1.11355 1.13926 1.15066 1.16510 1.21229 1.22892 1.25223 1.31620 1.32928 1.36662 1.40184 1.46730 1.48023 1.49830 1.53594 1.58523 22.28545 22.38479 22.46772 22.48458 22.54595 22.57051 22.59172 22.62893 22.66936 22.68289 22.69401 22.76955 31.45931 31.47207 31.47552 31.53817 31.55848 31.57120 31.60310 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 N N N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.038988 -0.003349 -0.046618 -0.096209 -0.636392 -0.616126 -0.581803 -0.024907 -0.117104 0.313431 -0.026414 0.056576 0.141651 -0.383307 -0.426409 -0.045422 -0.227763 -0.230927 -0.238234 0.253924 0.274733 0.228400 0.229525 0.231922 0.333084 0.342332 0.325986 0.348412 0.327201 0.332794 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 N N N C C C C C C C C C C C C -0.038988 -0.003349 -0.046618 -0.096209 0.039024 0.058272 0.078193 -0.024907 -0.117104 0.313431 -0.026414 0.056576 0.141651 -0.129383 -0.151676 -0.045422 0.000637 -0.001402 -0.006312 0.00000 9.31348638e-01 6.01136376e-01 -1.10852575e-01 3.59282314e+02 -6.06693359e+00 1.86697005e+02 6.86844227e-01 -8.75009719e+00 8.44654923e+01 -6.1440 -0.0007 -0.0004 0.0005 2.3158 8.3509 37.5059 56.1489 77.6256 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5052 56.1265 77.6245 118.6093 122.3188 203.3298 208.7527 235.5345 250.7209 279.7517 293.1121 310.2136 382.7496 401.9432 424.1138 461.1832 469.0144 470.1546 472.8351 499.2286 527.0495 534.7574 555.6207 559.8741 581.1161 593.1401 614.8910 617.7863 660.6771 665.0236 670.9229 707.8749 717.9448 743.4628 761.7822 778.3364 805.7273 813.1246 861.1896 916.3577 932.5039 983.2265 984.2298 990.4886 999.1541 1022.4789 1039.3330 1055.2281 1083.0314 1132.3428 1173.2200 1178.9915 1190.8820 1229.1585 1290.1376 1310.1821 1323.7482 1355.1226 1376.0332 1407.4904 1412.6554 1430.9140 1455.2412 1471.7187 1487.3268 1506.1747 1535.1510 1555.8222 1581.4646 1594.7139 1607.2982 1611.0116 1618.9786 3122.9703 3130.5931 3143.1601 3154.7513 3167.1114 3524.9653 3529.3039 3557.8483 3686.1272 3688.1939 3719.7831 5.2027 4.1481 5.1422 5.8593 5.7187 5.2295 5.8254 5.0284 6.0131 8.1323 3.5367 3.3035 3.8865 2.5756 4.8513 2.5644 4.1176 1.3093 1.3511 3.4797 3.1390 1.5770 1.0700 5.8006 1.4994 4.7516 2.6573 1.3894 7.2103 6.4780 7.8011 1.9453 7.3062 3.5150 6.9176 2.9741 7.0934 10.2092 1.2564 3.0054 1.4091 1.6291 3.8523 3.0393 1.3634 2.2933 1.8059 3.6198 1.6343 2.1870 1.0584 3.4233 1.1169 4.4456 6.0084 2.5124 2.0079 8.6649 6.8647 5.9114 6.1506 2.5018 4.2872 3.3753 2.6242 3.5476 3.4229 3.3473 5.7174 1.5676 1.8818 3.1717 2.1056 1.0853 1.0875 1.0929 1.0955 1.1011 1.0443 1.0446 1.0439 1.1049 1.1049 1.1060 0.0043 0.0077 0.0183 0.0486 0.0504 0.1274 0.1496 0.1644 0.2227 0.3750 0.1790 0.1873 0.3355 0.2452 0.5141 0.3214 0.5337 0.1705 0.1780 0.5110 0.5137 0.2657 0.1946 1.0713 0.2983 0.9849 0.5919 0.3124 1.8543 1.6880 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