Gaussian 09 GINC-KIMIK2198 CBGUSER 000012132 EM64L-G09RevD.01 17-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 196.16319999999996 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,3,7,5,6,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:28NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s5;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s3;s3;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-191979.inp" -scrdir="/scratch/" chk=000012132.chk nprocshared=24 mem=100GB #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 000012132 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 3 3 3 3 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 4 5 19 4 6 4 7 17 18 6 8 9 10 11 12 20 13 21 14 22 15 23 13 24 25 16 26 16 27 28 1.3671 1.3714 1.0115 1.3143 1.3759 1.4749 1.5223 1.0985 1.0984 1.3922 1.3952 1.4051 1.3798 1.3797 1.3987 1.0841 1.4004 1.0853 1.3949 1.0858 1.3948 1.0858 1.3968 1.0872 1.0871 1.3948 1.0861 1.3949 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 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 4 4 5 4 4 4 4 7 7 17 1 1 2 1 1 6 2 2 5 3 3 10 5 5 12 6 6 13 7 7 14 7 7 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15 1 1 1 2 3 3 3 3 3 3 4 4 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 5 19 19 6 7 17 18 17 18 18 2 3 3 6 8 8 5 9 9 10 11 11 12 20 20 13 21 21 14 22 22 15 23 23 13 24 24 12 25 25 16 26 26 16 27 27 15 28 28 107.7794 126.2783 125.9421 105.0481 114.5009 110.3075 109.096 109.0461 108.8287 104.5841 111.9586 121.2932 126.7482 104.3857 132.2903 123.324 110.8282 130.0091 119.1627 118.8935 118.9025 122.204 116.7456 121.8659 121.3885 118.4973 121.0487 120.454 118.8978 121.5384 119.5636 118.9028 121.5375 119.5597 121.2522 119.3243 119.4235 121.0182 119.4223 119.5595 119.9932 120.0012 120.0056 119.9932 120.0108 119.996 120.009 119.9938 119.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 19 19 4 4 19 19 6 6 4 4 7 7 17 17 18 18 4 4 17 17 18 18 1 1 8 8 1 1 6 6 2 2 5 5 3 3 11 11 3 3 10 10 5 5 20 20 6 6 21 21 7 7 22 22 7 7 23 23 8 8 24 24 10 10 26 26 11 11 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 4 4 5 5 5 5 4 4 6 6 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 2 3 2 3 6 8 6 8 1 3 5 9 1 2 1 2 1 2 10 11 10 11 10 11 2 9 2 9 12 20 12 20 13 21 13 21 14 22 14 22 15 23 15 23 13 24 13 24 12 25 12 25 16 26 16 26 16 27 16 27 9 25 9 25 15 28 15 28 14 28 14 28 0.0089 179.9929 179.9146 -0.1014 -0.0091 179.9884 -179.9152 0.0823 -0.0045 -179.9874 -0.0015 179.9984 90.0175 -90.001 -33.421 146.5605 -147.7666 32.2149 90.0047 -89.9745 -145.8824 34.1384 -32.3565 147.6643 0.0067 -179.9933 -179.9911 0.009 -179.9928 0.0022 0.0042 179.9993 179.989 -0.0008 -0.011 179.9992 -179.9799 -0.1011 -0.0015 179.8774 179.9869 0.0518 0.0084 -179.9267 -0.0153 179.992 179.9896 -0.003 0.0002 -179.995 179.9901 -0.0052 -0.0066 179.9638 -179.8879 0.0825 -0.0072 -179.9836 179.9291 -0.0473 0.0135 -179.9913 -179.9939 0.0013 0.0077 179.9855 -179.9628 0.0151 -0.0007 -179.9785 179.9757 -0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6562 LenP2D= 22151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.56D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00115 0.01604 0.01821 0.02027 0.02053 0.02075 0.02095 0.02107 0.02117 0.02119 0.02124 0.02144 0.02148 0.02157 0.02160 0.02173 0.02208 0.02243 0.02286 0.02297 0.02414 0.04009 0.04928 0.06432 0.10244 0.14486 0.15077 0.15552 0.15993 0.16000 0.16001 0.16002 0.16004 0.16013 0.16027 0.16130 0.21215 0.21592 0.22005 0.22019 0.22395 0.22708 0.23966 0.24163 0.24736 0.25881 0.29150 0.30619 0.33930 0.34190 0.34718 0.35143 0.35175 0.35270 0.35275 0.35304 0.35371 0.35404 0.35527 0.36206 0.39674 0.40518 0.41764 0.42588 0.43092 0.44378 0.45445 0.45772 0.45867 0.46133 0.46364 0.46687 0.48357 0.49357 0.51328 0.52130 0.61535 RFO step: Lambda=-7.49524861D-08. 1 2 3 0.00244253 0.00000310 0.00000000 0.00000186 0.00000008 0.00000008 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 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 D69 D70 D71 D72 2.65376 2.65043 1.92568 2.54057 2.67677 2.84722 2.88779 2.09392 2.08834 2.71871 2.66412 2.67033 2.68372 2.67844 2.66862 2.06955 2.66571 2.06781 2.66753 2.07313 2.67361 2.07372 2.69466 2.07054 2.07015 2.67506 2.07087 2.67046 2.07082 2.07045 1.88097 2.18229 2.21809 1.83628 1.99371 1.90884 1.85200 1.90968 1.93765 1.85641 1.95834 2.13483 2.18936 1.82515 2.32123 2.13680 1.92402 2.26618 2.09297 2.10332 2.10874 2.07106 2.03712 2.13422 2.11184 2.05927 2.09901 2.12490 2.10623 2.08239 2.09456 2.10838 2.08472 2.09007 2.12156 2.08132 2.08030 2.11863 2.08633 2.07822 2.09839 2.09104 2.09376 2.09577 2.09178 2.09563 2.08654 2.09837 2.09827 0.00379 3.10846 3.08416 -0.09435 -0.00625 3.13309 -3.08500 0.05433 0.00053 -3.10277 -0.00461 -3.13934 0.74676 -2.43678 -1.39998 1.69966 2.88732 -0.29623 0.95840 -2.19508 3.10469 -0.04879 -1.13479 1.99491 0.00680 -3.14088 -3.13284 0.00267 -3.14151 0.00136 -0.00251 3.14037 3.13313 -0.00859 -0.00103 3.14044 3.12608 -0.01212 -0.00388 3.14110 -3.12624 0.00909 0.00369 3.13901 0.00084 -3.14039 3.14117 -0.00006 -0.00058 3.14104 3.14114 -0.00043 0.00220 -3.13679 3.14038 0.00138 -0.00180 3.13866 -3.13711 0.00335 0.00069 -3.14093 -3.14127 0.00030 -0.00024 -3.14042 3.13874 -0.00143 0.00004 3.14022 -3.14042 -0.00024 -0.00002 0.00005 0.00001 0.00009 0.00003 -0.00004 0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00004 0.00002 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00004 0.00005 0.00003 0.00007 0.00000 -0.00003 -0.00006 0.00001 0.00000 0.00006 -0.00010 0.00000 -0.00001 0.00001 -0.00001 -0.00005 -0.00001 0.00009 -0.00002 0.00000 0.00000 -0.00001 0.00006 0.00000 -0.00006 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00020 0.00007 0.00000 0.00003 0.00011 0.00001 0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00018 0.00008 0.00010 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00006 -0.00006 0.00012 -0.00005 0.00007 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00003 -0.00006 0.00003 0.00000 0.00020 0.00000 0.00021 -0.00002 0.00014 -0.00003 0.00013 0.00003 -0.00019 -0.00004 -0.00009 0.00010 0.00034 0.00015 0.00039 0.00011 0.00035 0.00099 0.00120 0.00096 0.00117 0.00105 0.00127 0.00004 0.00008 -0.00010 -0.00006 -0.00013 -0.00013 0.00006 0.00006 0.00008 0.00005 0.00003 0.00000 0.00020 0.00023 -0.00001 0.00002 -0.00024 -0.00028 -0.00003 -0.00007 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00003 0.00002 0.00000 0.00003 0.00003 0.00007 0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00008 0.00001 0.00014 0.00004 -0.00013 0.00011 0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00009 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00010 0.00004 0.00002 0.00000 0.00002 0.00008 -0.00002 -0.00008 0.00000 0.00003 0.00005 0.00011 -0.00016 -0.00005 -0.00001 0.00006 0.00024 -0.00020 -0.00010 0.00002 -0.00001 -0.00017 0.00017 -0.00006 -0.00002 0.00008 0.00007 0.00002 -0.00008 -0.00007 0.00007 0.00000 -0.00001 -0.00004 0.00006 0.00002 0.00004 -0.00006 0.00008 0.00001 -0.00010 -0.00003 0.00010 -0.00007 -0.00004 0.00003 0.00001 0.00004 -0.00003 -0.00001 -0.00011 0.00025 -0.00014 -0.00001 -0.00006 0.00007 0.00006 -0.00008 0.00002 -0.00016 -0.00052 -0.00020 -0.00057 0.00043 0.00020 0.00047 0.00024 -0.00020 0.00019 0.00048 0.00004 0.00029 -0.00013 0.00051 0.00010 0.00034 -0.00008 0.00206 0.00203 0.00197 0.00195 0.00182 0.00179 -0.00057 -0.00018 -0.00037 0.00002 0.00023 0.00007 -0.00004 -0.00019 0.00050 0.00034 0.00002 -0.00014 0.00013 0.00010 0.00016 0.00013 -0.00012 -0.00017 -0.00015 -0.00020 0.00000 0.00001 0.00016 0.00016 -0.00006 -0.00001 0.00011 0.00015 -0.00002 -0.00012 0.00001 -0.00009 0.00001 -0.00009 0.00005 -0.00004 0.00004 0.00000 0.00004 0.00000 -0.00013 -0.00009 -0.00002 0.00001 0.00013 0.00010 0.00023 0.00019 -0.00018 0.00008 0.00001 0.00018 0.00009 -0.00010 0.00019 0.00004 -0.00004 -0.00004 0.00000 0.00002 0.00006 -0.00019 0.00000 0.00000 -0.00001 -0.00001 -0.00010 -0.00002 0.00019 0.00002 0.00001 0.00000 0.00001 0.00013 -0.00002 -0.00014 -0.00001 0.00003 0.00008 0.00011 -0.00018 -0.00008 -0.00021 0.00013 0.00024 -0.00017 0.00001 0.00003 0.00001 -0.00015 0.00013 -0.00005 -0.00002 0.00007 0.00005 0.00000 -0.00005 -0.00025 0.00015 0.00010 -0.00002 -0.00003 0.00005 0.00000 0.00006 -0.00006 0.00002 -0.00004 0.00003 -0.00008 0.00017 -0.00009 -0.00003 0.00000 0.00003 0.00003 -0.00004 0.00001 -0.00011 0.00030 -0.00019 -0.00002 -0.00006 0.00009 0.00010 -0.00014 0.00004 -0.00016 -0.00032 -0.00020 -0.00036 0.00041 0.00035 0.00044 0.00037 -0.00017 0.00000 0.00044 -0.00005 0.00039 0.00021 0.00067 0.00049 0.00045 0.00027 0.00304 0.00323 0.00293 0.00312 0.00287 0.00306 -0.00053 -0.00010 -0.00047 -0.00004 0.00010 -0.00006 0.00002 -0.00013 0.00058 0.00039 0.00005 -0.00014 0.00033 0.00033 0.00015 0.00015 -0.00036 -0.00045 -0.00018 -0.00027 -0.00002 -0.00001 0.00013 0.00014 -0.00005 -0.00003 0.00014 0.00017 0.00002 -0.00009 0.00002 -0.00009 0.00004 -0.00006 0.00013 0.00003 0.00004 0.00001 0.00003 0.00000 -0.00017 -0.00013 -0.00005 -0.00001 0.00014 0.00010 0.00024 0.00020 2.65358 2.65052 1.92569 2.54074 2.67687 2.84712 2.88798 2.09396 2.08830 2.71867 2.66412 2.67035 2.68378 2.67825 2.66862 2.06955 2.66570 2.06781 2.66743 2.07312 2.67380 2.07374 2.69467 2.07054 2.07016 2.67519 2.07085 2.67032 2.07082 2.07048 1.88105 2.18240 2.21791 1.83619 1.99350 1.90896 1.85224 1.90951 1.93767 1.85644 1.95835 2.13468 2.18949 1.82510 2.32121 2.13687 1.92406 2.26618 2.09293 2.10307 2.10889 2.07116 2.03710 2.13419 2.11189 2.05928 2.09907 2.12484 2.10624 2.08235 2.09458 2.10830 2.08488 2.08999 2.12153 2.08133 2.08033 2.11866 2.08629 2.07823 2.09828 2.09134 2.09357 2.09575 2.09171 2.09572 2.08664 2.09823 2.09832 0.00363 3.10815 3.08396 -0.09470 -0.00584 3.13344 -3.08456 0.05471 0.00036 -3.10277 -0.00418 -3.13939 0.74716 -2.43657 -1.39931 1.70014 2.88776 -0.29596 0.96145 -2.19185 3.10762 -0.04567 -1.13192 1.99797 0.00627 -3.14097 -3.13331 0.00263 -3.14141 0.00131 -0.00248 3.14024 3.13371 -0.00820 -0.00098 3.14030 3.12641 -0.01179 -0.00373 3.14125 -3.12660 0.00864 0.00351 3.13874 0.00082 -3.14040 3.14130 0.00008 -0.00063 3.14101 3.14129 -0.00026 0.00223 -3.13688 3.14040 0.00129 -0.00177 3.13860 -3.13698 0.00338 0.00072 -3.14092 -3.14124 0.00030 -0.00041 -3.14056 3.13869 -0.00145 0.00018 3.14032 -3.14018 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000016 0.008913 0.002443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.270888e-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 1 1 1 2 2 3 3 3 3 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 4 5 19 4 6 4 7 17 18 6 8 9 10 11 12 20 13 21 14 22 15 23 13 24 25 16 26 16 27 28 1.4043 1.4025 1.019 1.3444 1.4165 1.5067 1.5282 1.1081 1.1051 1.4387 1.4098 1.4131 1.4202 1.4174 1.4122 1.0952 1.4106 1.0942 1.4116 1.0971 1.4148 1.0974 1.426 1.0957 1.0955 1.4156 1.0959 1.4131 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 4 5 4 4 4 4 7 7 17 1 1 2 1 1 6 2 2 5 3 3 10 5 5 12 6 6 13 7 7 14 7 7 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15 1 1 1 2 3 3 3 3 3 3 4 4 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 5 19 19 6 7 17 18 17 18 18 2 3 3 6 8 8 5 9 9 10 11 11 12 20 20 13 21 21 14 22 22 15 23 23 13 24 24 12 25 25 16 26 26 16 27 27 15 28 28 107.7718 125.0359 127.0873 105.2109 114.2309 109.3682 106.112 109.4164 111.0194 106.3646 112.2045 122.3169 125.4411 104.5734 132.9967 122.4297 110.2379 129.8423 119.9186 120.5115 120.822 118.6631 116.7186 122.2821 120.9993 117.9877 120.2647 121.7476 120.6779 119.3124 120.0094 120.8012 119.4455 119.7523 121.5565 119.2511 119.1923 121.3887 119.5381 119.0733 120.2287 119.8076 119.9635 120.0789 119.8501 120.071 119.5499 120.228 120.2221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 19 19 4 4 19 19 6 6 4 4 7 7 17 17 18 18 4 4 17 17 18 18 1 1 8 8 1 1 6 6 2 2 5 5 3 3 11 11 3 3 10 10 5 5 20 20 6 6 21 21 7 7 22 22 7 7 23 23 8 8 24 24 10 10 26 26 11 11 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 4 4 5 5 5 5 4 4 6 6 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 2 3 2 3 6 8 6 8 1 3 5 9 1 2 1 2 1 2 10 11 10 11 10 11 2 9 2 9 12 20 12 20 13 21 13 21 14 22 14 22 15 23 15 23 13 24 13 24 12 25 12 25 16 26 16 26 16 27 16 27 9 25 9 25 15 28 15 28 14 28 14 0.217 178.1018 176.7095 -5.4057 -0.3579 179.5129 -176.7576 3.1131 0.0304 -177.7755 -0.2642 -179.8708 42.7865 -139.6174 -80.2129 97.3832 165.431 -16.9728 54.9124 -125.7686 177.8856 -2.7954 -65.0189 114.3002 0.3895 -179.959 -179.4985 0.153 -179.9954 0.0782 -0.1436 179.93 179.5151 -0.4921 -0.0591 179.9337 179.111 -0.6944 -0.2226 179.972 -179.1201 0.5208 0.2113 179.8522 0.0482 -179.931 179.9756 -0.0035 -0.0332 179.9683 179.9741 -0.0244 0.1262 -179.7248 179.9303 0.0792 -0.1034 179.8319 -179.7432 0.1921 0.0394 -179.962 -179.9814 0.0172 -0.014 -179.933 179.8368 -0.0822 0.0025 179.9215 -179.9326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,3,7,5,6,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:28NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s5;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s3;s3;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.222570 0.000000 2.477634 2.494400 0.000000 1.367057 1.314264 1.474881 0.000000 1.371408 2.278934 3.619075 2.212364 0.000000 2.183523 1.375882 3.581194 2.135252 1.392223 0.000000 3.348974 3.375547 1.522261 2.520856 4.456279 4.428553 0.000000 2.530298 3.608710 4.949175 3.589863 1.395216 2.453401 5.719472 0.000000 3.517853 2.520583 4.927822 3.516823 2.412310 1.405137 5.712550 2.844087 0.000000 4.379613 3.746271 2.500217 3.332323 5.271356 4.918229 1.379845 6.570711 6.023761 0.000000 3.678897 4.372720 2.500235 3.332104 4.866985 5.178381 1.379729 5.940073 6.490679 2.415956 0.000000 3.716370 4.150573 5.971515 4.521640 2.378976 2.790849 6.739466 1.398719 2.434762 7.410603 7.092854 0.000000 4.094046 3.737410 5.965019 4.495552 2.751754 2.411067 6.738746 2.436101 1.400404 7.180854 7.328050 1.396778 0.000000 5.455416 4.970103 3.782092 4.567579 6.317402 6.027873 2.389595 7.525378 7.061362 1.394944 2.789776 8.353880 8.154555 0.000000 4.910618 5.457830 3.782003 4.567363 5.984108 6.241943 2.389449 6.981489 7.463669 2.789762 1.394820 8.073343 8.284488 2.416068 0.000000 5.676887 5.707656 4.281260 5.073439 6.627191 6.612148 2.758999 7.708035 7.718287 2.415888 2.415913 8.655475 8.661968 1.394778 1.394932 0.000000 2.646218 3.311145 1.098531 2.122888 3.940713 4.203132 2.148361 5.143674 5.586871 3.332324 2.636516 6.302584 6.487341 4.489802 4.000493 4.754652 0.000000 3.311614 2.684037 1.098407 2.107548 4.280331 3.952078 2.145474 5.650163 5.176562 2.624437 3.336431 6.540234 6.346970 3.991254 4.491480 4.750942 1.738082 0.000000 1.011454 3.189862 2.767622 2.127960 2.128893 3.168367 3.499464 2.911740 4.454916 4.717600 3.477334 4.254550 4.868487 5.690991 4.714080 5.689441 2.573521 3.722077 0.000000 2.891863 4.449949 5.365901 4.161213 2.172300 3.436426 6.079104 1.084081 3.928162 7.071793 6.073440 2.170523 3.423123 7.963467 7.091729 7.972270 5.372129 6.171999 2.894692 0.000000 4.356692 2.852172 5.346433 4.063857 3.404502 2.173806 6.082752 3.929354 1.085318 6.169431 7.010216 3.417371 2.163271 7.190200 7.923432 8.003571 6.117020 5.406604 5.340330 5.013435 0.000000 4.639510 3.485583 2.714072 3.399980 5.378616 4.763676 2.156461 6.729149 5.742641 1.085807 3.402826 7.429291 7.012964 2.149294 3.875545 3.396901 3.668922 2.442528 5.151642 7.360911 5.716927 0.000000 3.386274 4.606032 2.714146 3.399950 4.650798 5.232427 2.156379 5.588390 6.587629 3.402873 1.085845 6.855044 7.279834 3.875597 2.149171 3.396957 2.461707 3.677996 2.903749 5.550293 7.241245 4.304867 0.000000 4.649464 5.236818 6.988747 5.558580 3.370733 3.877987 7.731287 2.151278 3.412635 8.435557 7.987188 1.087218 2.150603 9.332703 8.929498 9.559659 7.254803 7.591097 5.055303 2.495918 4.305287 8.491083 7.680373 0.000000 5.178803 4.654025 6.977931 5.520177 3.838760 3.397806 7.729152 3.413796 2.153708 8.075923 8.352820 2.151923 1.087051 9.014924 9.263829 9.569051 7.535974 7.294535 5.953185 4.313327 2.484525 7.839765 8.341343 2.467159 0.000000 6.347152 5.575109 4.652849 5.373120 7.101464 6.651844 3.376648 8.315437 7.554999 2.154219 3.875896 9.031821 8.699516 1.086120 3.400341 2.154115 5.432349 4.691311 6.670567 8.828930 7.543085 2.473754 4.961715 10.018688 9.484068 0.000000 5.499441 6.334779 4.652787 5.372924 6.568191 6.994364 3.376476 7.424046 8.214272 3.875800 2.154142 8.566279 8.915401 3.400176 1.086039 2.154084 4.703409 5.436533 5.139961 7.389914 8.752775 4.961581 2.473700 9.342486 9.901705 4.297142 0.000000 6.683750 6.714940 5.367299 6.127438 7.587158 7.575250 3.845038 8.608004 8.622608 3.400062 3.400088 9.523702 9.532129 2.153923 2.154098 1.086039 5.819353 5.815554 6.668272 8.843171 8.881511 4.292610 4.292664 10.392484 10.405151 2.480846 2.480859 0.000000 1.4426324 0.2612619 0.2504949 -9.91372 -9.91054 -9.90480 -9.90479 -9.90404 -9.90273 -9.90218 -9.89913 -9.89779 -9.89453 -9.89305 -0.95964 -0.81616 -0.79541 -0.77482 -0.72641 -0.68375 -0.67951 -0.67097 -0.63471 -0.57673 -0.55827 -0.55467 -0.54519 -0.52844 -0.49217 -0.46958 -0.45705 -0.42603 -0.41676 -0.41619 -0.40159 -0.39857 -0.38624 -0.38181 -0.37457 -0.36814 -0.34418 -0.32716 -0.31689 -0.31197 -0.31012 -0.30451 -0.29437 -0.27171 -0.23165 -0.22748 -0.21219 -0.20639 -0.19733 -0.04691 -0.03822 -0.03048 -0.00564 0.01967 0.04512 0.09332 0.09653 0.10437 0.12657 0.12879 0.12934 0.13409 0.14013 0.14218 0.14714 0.15509 0.15769 0.15922 0.17142 0.17988 0.19900 0.20157 0.21432 0.22729 0.22970 0.23869 0.24749 0.25876 0.26623 0.27761 0.28339 0.28974 0.30184 0.30557 0.31341 0.32062 0.33105 0.33689 0.34587 0.34983 0.35242 0.35988 0.36752 0.37482 0.37819 0.38382 0.38510 0.39192 0.40020 0.40219 0.40671 0.41100 0.41418 0.41733 0.43498 0.43650 0.44393 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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0.81415 0.75557 0.51535 0.86677 0.91868 0.84151 0.18886 -0.03156 0.20051 0.51488 0.26654 0.51048 0.23851 0.49511 0.19922 0.51993 0.24561 0.51784 0.23235 0.51869 0.22339 0.52233 0.25122 0.51994 0.25182 0.51978 0.25008 0.52054 0.24675 0.52107 0.24918 0.52031 0.24550 1.0802 -3.2591 0.5790 3.4820 -87.4430 -83.3214 -92.9280 2.4969 -0.0032 -3.8099 0.4545 4.5761 -5.0305 2.4969 -0.0032 -3.8099 -18.5659 -13.8855 9.7340 1.7353 3.2801 -48.1774 10.1613 0.1478 -0.7901 3.9698 -4784.6112 -626.1472 -479.2569 0.9232 -44.1403 10.0229 -16.2504 -16.4954 1.9748 -839.6258 -895.3544 -192.6448 -4.2545 -1.3191 -0.0956 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 0 196.16319999999996 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,3,7,5,6,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:28NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s5;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s3;s3;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281777 0.000000 2.550385 2.535091 0.000000 1.404311 1.344410 1.506683 0.000000 1.402549 2.342247 3.709857 2.267508 0.000000 2.247754 1.416487 3.665374 2.193892 1.438681 0.000000 3.040377 3.735645 1.528153 2.548581 4.359818 4.656891 0.000000 2.579053 3.681395 5.061002 3.661674 1.409790 2.496529 5.551968 0.000000 3.591609 2.562809 5.013957 3.581688 2.468715 1.413077 6.038311 2.899712 0.000000 3.445422 4.093170 2.560432 3.110456 4.563940 4.862453 1.420162 5.642086 6.142474 0.000000 3.938266 4.953024 2.561981 3.684686 5.335272 5.815750 1.417370 6.410707 7.224635 2.440655 0.000000 3.773386 4.214991 6.079160 4.593278 2.402490 2.816624 6.727610 1.412171 2.473572 6.752093 7.690539 0.000000 4.161647 3.786780 6.060798 4.563140 2.792632 2.420236 6.931387 2.476944 1.410633 6.964400 8.038269 1.425951 0.000000 4.547768 5.470633 3.861075 4.450662 5.654933 6.126226 2.460709 6.557368 7.379915 1.411594 2.820385 7.721669 8.079306 0.000000 4.934905 6.144505 3.865598 4.873038 6.297352 6.911100 2.462583 7.232401 8.306269 2.823204 1.414812 8.557735 9.025158 2.444174 0.000000 5.194443 6.364623 4.376930 5.187422 6.439127 7.048010 2.848856 7.301177 8.378137 2.451221 2.450058 8.575039 9.047038 1.415579 1.413148 0.000000 2.994923 3.103067 1.108056 2.145977 4.154436 4.167982 2.165373 5.449077 5.488520 3.463535 2.628947 6.486874 6.503943 4.625815 4.041719 4.860707 0.000000 3.398432 2.612623 1.105103 2.101309 4.352101 3.959195 2.183568 5.751691 5.168318 2.914462 3.256623 6.611236 6.370746 4.233943 4.480038 4.876124 1.771738 0.000000 1.019026 3.249020 2.830727 2.157217 2.174696 3.243390 2.862841 2.986866 4.544080 3.293690 3.468438 4.337842 4.959082 4.160948 4.303280 4.603898 3.165512 3.834817 0.000000 2.952869 4.540716 5.501570 4.250891 2.199109 3.497482 5.760504 1.095158 3.994835 5.838479 6.435267 2.187837 3.471425 6.569920 7.108113 7.172395 5.831882 6.322115 2.987953 0.000000 4.426549 2.875625 5.410004 4.115432 3.463953 2.180079 6.548815 3.993937 1.094239 6.652640 7.789098 3.472881 2.193543 7.942514 8.920172 8.991531 5.881300 5.348879 5.422727 5.089068 0.000000 3.365915 3.591576 2.756744 2.917671 4.221940 4.310470 2.178505 5.309574 5.467365 1.097054 3.434456 6.258170 6.325581 2.178339 3.920258 3.444845 3.822771 2.880309 3.489598 5.658306 5.903002 0.000000 4.223586 5.174376 2.762956 3.935120 5.608377 6.061000 2.177699 6.687734 7.461994 3.436103 1.097364 7.958593 8.290826 3.917739 2.178720 3.442283 2.364429 3.474146 3.783047 6.715662 8.006198 4.341983 0.000000 4.714946 5.310044 7.108647 5.640361 3.401611 3.912009 7.676729 2.169535 3.454289 7.656522 8.577439 1.095683 2.181272 8.531167 9.369618 9.351492 7.492398 7.680957 5.150158 2.511660 4.365443 7.183795 8.847162 0.000000 5.255460 4.712788 7.081732 5.597877 3.887810 3.417038 7.987941 3.456088 2.171092 7.982644 9.118346 2.179802 1.095476 9.092333 10.107872 10.099652 7.518738 7.317651 6.051832 4.359539 2.526571 7.286862 9.365904 2.492685 0.000000 5.192769 6.022567 4.734467 5.146947 6.132612 6.574239 3.450522 6.928873 7.718980 2.175180 3.916232 8.004412 8.353205 1.095858 3.438253 2.180442 5.594140 5.002521 4.863225 6.937426 8.261189 2.505017 5.013586 8.759969 9.312467 0.000000 5.785217 7.082556 4.739301 5.785451 7.157690 7.834827 3.451737 8.032912 9.240339 3.919023 2.178510 9.393250 9.924843 3.439341 1.095832 2.179387 4.719339 5.368760 5.076624 7.822100 9.875397 5.016075 2.504814 10.167730 11.015807 4.346848 0.000000 6.175374 7.419182 5.472546 6.251853 7.377760 8.047786 3.944489 8.142024 9.353905 3.444374 3.444140 9.420363 9.959151 2.183097 2.180844 1.095635 5.935723 5.950132 5.525266 7.925152 9.988631 4.350226 4.348233 10.137147 11.001282 2.514493 2.513731 0.000000 1.5042052 0.2523208 0.2389278 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= 179 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6543 LenP2D= 22025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.10D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -649.062239199286 -649.117797255576 -0.055558056291 -649.253419542459 -0.135622286883 -648.792799230453 0.460620312007 -649.266868399380 -0.474069168927 -649.315802349799 -0.048933950419 -649.316535256181 -0.000732906382 -649.316613477402 -0.000078221221 -649.316619963201 -0.000006485799 -649.316566138937 0.000053824264 -649.316566182034 -0.000000043097 -649.316566321103 -0.000000139069 -649.316566366212 -0.000000045110 -649.316566368735 -0.000000002523 -649.316566369079 -0.000000000343 -649.316566369104 -0.000000000025 -649.316566369094 0.000000000011 -649.316566369 17 6.471743646102e+02 -3.443261130153e+03 1.179772580522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148140124. IVT= 125694 IEndB= 125694 NGot= 13421772800 MDV= 13276798397 LenX= 13276798397 LenY= 13276764100 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.24978927e-01 -1.28224374e+00 2.27799691e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005462342 -0.031306260 0.004964155 0.009375049 0.036040255 0.002097811 0.014518098 0.004605942 0.013509977 0.022564426 -0.000615331 0.012274996 -0.013820730 -0.026936808 -0.004896136 -0.025502878 0.028224799 -0.014689997 -0.032463212 0.002607291 0.028048034 -0.002012619 -0.006188827 -0.000239079 -0.002766924 0.007191617 -0.001645601 0.009168118 0.017672370 -0.008559047 0.008003469 -0.016924784 -0.007518801 -0.005379745 -0.017662821 -0.000905354 -0.001292822 0.016931913 -0.001829536 0.005137283 0.011197208 -0.005272279 0.004840100 -0.013068018 -0.004444269 0.009931115 -0.001253328 -0.008859817 -0.001494703 -0.006317076 0.002384053 -0.002564528 0.004852351 -0.000380180 0.002860186 -0.004809261 0.001449627 -0.000685150 -0.007716132 0.000229010 0.001746888 0.006270716 0.000212464 -0.004274722 0.004250068 0.002912851 -0.003371660 -0.005183458 0.004281394 -0.004473566 -0.003361293 -0.001784442 -0.004432658 0.002684341 -0.002254740 0.002963263 0.005388252 -0.002688811 0.002852115 -0.006016344 -0.002093464 0.005113464 -0.000557384 -0.004302819 0.036040255 0.011264446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -649.333884013300 -649.333987262440 -0.000103249140 -649.333987178303 0.000000084137 -649.334035706505 -0.000048528202 -649.334035539448 0.000000167057 -649.334036023754 -0.000000484305 -649.334036064666 -0.000000040912 -649.334036084348 -0.000000019683 -649.334036084729 -0.000000000380 -649.334036084845 -0.000000000116 -649.334036084855 -0.000000000010 -649.334036085 11 6.460047319945e+02 -3.414292425306e+03 1.165928517603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148140124. IVT= 125694 IEndB= 125694 NGot= 13421772800 MDV= 13276798397 LenX= 13276798397 LenY= 13276764100 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= 17020 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 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 -14.049832 -13.984062 -9.969736 -9.943152 -9.927465 -9.923471 -9.919632 -9.915844 -9.915087 -9.914999 -9.914558 -9.912429 -9.910370 -9.903991 -9.900842 -9.899556 -0.933505 -0.802681 -0.788667 -0.766254 -0.722601 -0.682872 -0.672782 -0.670522 -0.632530 -0.567399 -0.556846 -0.550585 -0.541429 -0.526402 -0.486625 -0.469999 -0.449578 -0.427195 -0.418570 -0.407373 -0.394828 -0.393777 -0.386322 -0.380976 -0.374208 -0.367758 -0.354007 -0.326341 -0.321697 -0.310981 -0.310455 -0.306159 -0.295193 -0.268069 -0.235632 -0.230832 -0.215705 -0.203105 -0.198854 -0.050615 -0.049192 -0.043539 -0.014845 0.009921 0.055683 0.082354 0.091297 0.095872 0.113080 0.116794 0.124310 0.126059 0.129092 0.136472 0.138140 0.149076 0.153417 0.155430 0.169016 0.175238 0.184528 0.195539 0.201638 0.213282 0.224487 0.230509 0.237916 0.250546 0.263702 0.267737 0.277086 0.280759 0.282046 0.298975 0.305861 0.317076 0.324387 0.331081 0.334750 0.342092 0.349974 0.355087 0.359774 0.364616 0.374057 0.374845 0.382455 0.387183 0.391053 0.392269 0.399301 0.400590 0.404443 0.412771 0.413781 0.425978 0.431671 0.440994 0.454107 0.471551 0.480134 0.484158 0.497684 0.501971 0.517272 0.531910 0.570965 0.577496 0.603053 0.605830 0.613041 0.616880 0.627998 0.634585 0.636996 0.655806 0.662477 0.686913 0.706719 0.712075 0.722744 0.782562 0.827488 0.853998 0.891128 0.897836 0.906055 0.908624 0.919771 0.931824 0.951063 0.964004 0.979494 1.000748 1.023297 1.036277 1.041986 1.102623 1.114483 1.134661 1.144841 1.165228 1.177958 1.200118 1.241580 1.282767 1.313576 1.375344 1.446523 1.461820 1.474382 1.525355 22.286285 22.359268 22.492558 22.530911 22.544725 22.552316 22.576702 22.627702 22.641397 22.661382 22.673300 22.678770 22.766206 22.774962 31.498037 31.578417 22.044171 22.046601 15.955487 15.953952 15.955943 15.953256 15.955300 15.955874 15.954607 15.956347 15.956291 15.954707 15.955487 15.956649 15.954939 15.956596 1.787849 2.074926 1.480102 1.535744 1.500376 1.604572 1.687052 1.671063 1.641636 1.518717 1.482280 1.573167 1.580805 1.546757 1.260929 1.082844 1.479461 1.234190 1.332116 1.306394 1.237143 1.359341 1.298211 1.189847 1.279600 1.340640 1.319930 1.019960 1.428034 1.394555 1.403748 1.408858 1.152108 1.379727 1.128781 1.189042 1.911654 1.332896 1.381103 1.481419 1.379006 1.455371 1.582263 1.810823 1.345905 1.569089 1.174207 1.279862 1.276514 1.814731 1.116890 1.112430 1.305551 1.242536 1.202930 1.421836 1.234174 1.338207 1.372348 1.232106 1.208303 1.468876 1.921077 1.194399 1.301430 1.214013 1.223208 1.211892 1.378368 1.201246 1.315007 1.349458 1.373630 1.338939 1.778830 1.967941 1.322677 1.645071 1.393384 1.826124 1.865445 1.748474 1.676088 1.590675 1.745488 1.787741 1.825039 1.747589 2.009627 1.956453 1.609223 1.649208 1.853615 1.942670 1.681246 2.185377 1.979760 2.226704 1.898846 2.111919 2.010921 1.780554 2.136830 2.003858 2.817528 1.803108 2.218543 1.968633 2.147947 2.284591 2.158075 2.904047 2.448695 2.599241 2.162382 2.049138 2.132133 2.167237 2.778747 2.705530 2.352156 2.256084 2.662545 2.889822 2.880658 2.854954 2.912710 2.915109 2.914285 2.856230 2.718770 2.829525 2.990555 2.887759 2.878203 2.953398 2.959967 2.773279 2.633440 2.727141 2.552904 2.590214 2.680768 2.589585 2.674335 2.707361 2.694521 2.738414 3.784686 3.003332 2.972005 4.133443 57.409290 57.408972 57.409635 57.409805 57.407327 57.406158 57.404929 57.399371 57.393977 57.390784 57.392369 57.392540 57.381637 57.381396 80.072288 80.068735 6.460047319945D+02 PT2527.200S 2017-04-17T01:39:46.000+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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.419449 -0.023376 -0.714358 0.185552 0.268302 0.018475 0.510442 -0.394050 -0.357693 -0.399588 -0.406438 -0.217602 -0.234967 -0.232353 -0.237611 -0.244219 0.218585 0.251008 0.305672 0.234464 0.249811 0.257926 0.226447 0.228240 0.230137 0.232707 0.229752 0.234186 0.00000 -9.92347 -9.91963 -9.91584 -9.91509 -9.91500 -9.91456 -9.91243 -9.91037 -9.90399 -9.90084 -9.89956 -0.93351 -0.80268 -0.78867 -0.76625 -0.72260 -0.68287 -0.67278 -0.67052 -0.63253 -0.56740 -0.55685 -0.55058 -0.54143 -0.52640 -0.48662 -0.47000 -0.44958 -0.42719 -0.41857 -0.40737 -0.39483 -0.39378 -0.38632 -0.38098 -0.37421 -0.36776 -0.35401 -0.32634 -0.32170 -0.31098 -0.31046 -0.30616 -0.29519 -0.26807 -0.23563 -0.23083 -0.21570 -0.20310 -0.19885 -0.05062 -0.04919 -0.04354 -0.01485 0.00992 0.05568 0.08235 0.09130 0.09587 0.11308 0.11679 0.12431 0.12606 0.12909 0.13647 0.13814 0.14908 0.15342 0.15543 0.16902 0.17524 0.18453 0.19554 0.20164 0.21328 0.22449 0.23051 0.23792 0.25055 0.26370 0.26774 0.27709 0.28076 0.28205 0.29898 0.30586 0.31708 0.32439 0.33108 0.33475 0.34209 0.34997 0.35509 0.35977 0.36462 0.37406 0.37484 0.38245 0.38718 0.39105 0.39227 0.39930 0.40059 0.40444 0.41277 0.41378 0.42598 0.43167 0.44099 0.45411 0.47155 0.48013 0.48416 0.49768 0.50197 0.51727 0.53191 0.57096 0.57750 0.60305 0.60583 0.61304 0.61688 0.62800 0.63459 0.63700 0.65581 0.66248 0.68691 0.70672 0.71207 0.72274 0.78256 0.82749 0.85400 0.89113 0.89784 0.90606 0.90862 0.91977 0.93182 0.95106 0.96400 0.97949 1.00075 1.02330 1.03628 1.04199 1.10262 1.11448 1.13466 1.14484 1.16523 1.17796 1.20012 1.24158 1.28277 1.31358 1.37534 1.44652 1.46182 1.47438 1.52535 22.28628 22.35927 22.49256 22.53091 22.54473 22.55232 22.57670 22.62770 22.64140 22.66138 22.67330 22.67877 22.76621 22.77496 31.49804 31.57842 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15914 0.83107 0.82723 0.74812 0.99477 1.04694 1.07974 0.16911 0.28079 0.31625 1.15982 0.83024 0.88894 0.76756 0.89578 1.03680 0.97420 -0.06526 0.28105 0.28490 1.17418 0.81415 0.71899 0.71553 0.85289 0.95785 0.90117 0.08633 0.25771 0.15442 1.17444 0.81407 0.77481 0.32743 0.91699 0.80456 0.81191 -0.07922 0.16631 0.12881 1.17432 0.81399 0.76070 0.29400 0.81651 0.89740 0.88429 -0.05268 0.04189 0.07901 1.17435 0.81396 0.76198 0.39698 0.90277 0.86532 0.83017 -0.04368 0.13519 0.17353 1.17441 0.81402 0.75388 0.39872 0.85262 0.85139 0.87215 -0.00219 -0.05532 -0.12172 1.17433 0.81415 0.74509 0.54134 0.89746 0.88879 0.84418 0.06127 0.20765 0.20359 1.17438 0.81408 0.75190 0.55471 0.89536 0.88567 0.83367 0.06294 0.19642 0.17490 1.17439 0.81404 0.75145 0.55764 0.87435 0.85944 0.87977 0.16106 0.22098 0.07560 1.17440 0.81406 0.75154 0.55922 0.86106 0.85374 0.89538 0.12995 0.19453 0.21027 1.17442 0.81417 0.75470 0.52321 0.90230 0.86436 0.83356 0.06495 0.08874 0.19473 1.17440 0.81418 0.75301 0.52418 0.91965 0.86155 0.82469 0.15375 0.07449 0.13425 1.17442 0.81415 0.75619 0.52415 0.85539 0.85088 0.89675 0.05692 0.12810 0.16427 1.17442 0.81415 0.75563 0.52305 0.86587 0.85938 0.87720 0.15132 0.17605 0.02453 1.17442 0.81417 0.75520 0.53747 0.87025 0.84472 0.88688 0.16244 0.09304 0.10784 0.50853 0.25924 0.50452 0.23731 0.48798 0.19195 0.51455 0.25305 0.51307 0.23889 0.51413 0.23848 0.51609 0.24737 0.51593 0.26124 0.51591 0.25953 0.51566 0.25498 0.51591 0.25539 0.51558 0.25287 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.453176 -0.054015 -0.633225 0.159881 0.290558 -0.010576 0.462039 -0.377851 -0.344022 -0.368706 -0.444166 -0.215155 -0.234149 -0.221225 -0.221606 -0.246430 0.232231 0.258163 0.320071 0.232396 0.248033 0.247385 0.236535 0.222829 0.224561 0.229367 0.228704 0.231551 0.00000 7.99087935e-01 -1.06762767e+00 -6.10085117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0311 -2.7136 -1.5507 3.7274 -85.9583 -90.7522 -91.8963 -2.7130 2.3874 -1.8037 3.5773 -1.2166 -2.3608 -2.7130 2.3874 -1.8037 -13.6616 -5.3124 -13.4894 4.7527 -10.6471 -34.3734 20.4676 -6.8881 -8.0879 -15.1147 -4842.0935 -525.9319 -647.7892 20.3897 -22.1143 211.7809 -64.3314 -0.6236 -81.9707 -897.9707 -926.9267 -190.2871 4.8720 16.0330 99.6195 0 -649.3340361 7.436E-9 3.639E-5 2.6596642,-0.9045026,-1.7551616,-2.0170562,1.7750076,-1.3410258 C01 [X(C14H12N2)] 0.7990879 -1.0676277 -0.6100851 @ 0.000063631 0.000005921 0.000075938 -0.000066707 0.000047923 0.000076107 -0.000118344 0.000022607 -0.000006748 0.000102385 -0.000035880 -0.000042006 -0.000067663 -0.000020416 -0.000026816 0.000015431 0.000009792 -0.000036293 0.000067351 -0.000055423 -0.000001516 -0.000001043 -0.000012020 0.000013983 -0.000004002 -0.000004200 -0.000008482 0.000034156 -0.000022900 -0.000007072 -0.000078111 0.000060943 0.000011941 -0.000005696 -0.000008713 -0.000008692 0.000012018 -0.000005324 0.000020232 -0.000075180 0.000089227 -0.000018181 0.000049155 0.000010150 -0.000081093 0.000002263 -0.000038029 0.000062873 0.000018454 -0.000020413 0.000005286 0.000024546 -0.000007510 -0.000000971 -0.000005841 -0.000000372 -0.000028896 0.000009069 -0.000001047 -0.000002093 -0.000008745 -0.000006976 0.000004578 0.000005083 0.000007892 0.000000118 0.000015688 -0.000012480 0.000006666 -0.000001999 -0.000004552 0.000004332 -0.000007620 -0.000003401 0.000005524 0.000020114 -0.000012959 -0.000005150 0.000000020 0.000007955 0.000005997 0.000001587 0.000010203 -0.000019566 196.16319999999996 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,3,7,5,6,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:28NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s5;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s3;s3;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000012132 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,3,7,5,6,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:28NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s5;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s3;s3;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8188.inp" -scrdir="/scratch/" chk=000012132-Freq.chk nprocshared=12 mem=21GB #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 000012132 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000148 0.000058 0.055094 0.021647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.303837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.0250812452 184 432 184 55 55 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 28 28 28 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 0 196.16319999999996 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,3,7,5,6,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:28NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s5;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s3;s3;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281778 0.000000 2.550385 2.535091 0.000000 1.404312 1.344411 1.506683 0.000000 1.402549 2.342247 3.709856 2.267508 0.000000 2.247754 1.416487 3.665373 2.193893 1.438680 0.000000 3.040377 3.735645 1.528154 2.548580 4.359818 4.656891 0.000000 2.579053 3.681395 5.061002 3.661674 1.409790 2.496529 5.551968 0.000000 3.591609 2.562809 5.013958 3.581690 2.468715 1.413078 6.038312 2.899712 0.000000 3.445422 4.093170 2.560432 3.110455 4.563939 4.862452 1.420162 5.642086 6.142474 0.000000 3.938266 4.953025 2.561982 3.684685 5.335272 5.815750 1.417370 6.410708 7.224636 2.440656 0.000000 3.773386 4.214991 6.079159 4.593279 2.402490 2.816624 6.727610 1.412171 2.473572 6.752092 7.690539 0.000000 4.161647 3.786780 6.060798 4.563141 2.792632 2.420236 6.931387 2.476944 1.410633 6.964400 8.038270 1.425951 0.000000 4.547768 5.470634 3.861076 4.450662 5.654934 6.126226 2.460709 6.557369 7.379916 1.411595 2.820386 7.721669 8.079307 0.000000 4.934905 6.144506 3.865598 4.873037 6.297352 6.911100 2.462583 7.232401 8.306269 2.823205 1.414812 8.557735 9.025158 2.444175 0.000000 5.194443 6.364624 4.376931 5.187422 6.439127 7.048009 2.848856 7.301177 8.378138 2.451222 2.450058 8.575039 9.047039 1.415579 1.413148 0.000000 2.994923 3.103068 1.108056 2.145976 4.154436 4.167981 2.165373 5.449076 5.488521 3.463534 2.628947 6.486873 6.503943 4.625815 4.041719 4.860706 0.000000 3.398432 2.612623 1.105102 2.101309 4.352101 3.959195 2.183568 5.751690 5.168319 2.914462 3.256623 6.611235 6.370746 4.233943 4.480038 4.876124 1.771738 0.000000 1.019026 3.249020 2.830727 2.157217 2.174696 3.243389 2.862841 2.986866 4.544081 3.293690 3.468439 4.337842 4.959082 4.160949 4.303280 4.603899 3.165511 3.834817 0.000000 2.952868 4.540715 5.501570 4.250891 2.199109 3.497482 5.760504 1.095158 3.994835 5.838479 6.435267 2.187837 3.471425 6.569920 7.108112 7.172394 5.831881 6.322114 2.987952 0.000000 4.426549 2.875625 5.410004 4.115432 3.463953 2.180080 6.548815 3.993937 1.094239 6.652640 7.789098 3.472881 2.193543 7.942514 8.920172 8.991531 5.881301 5.348879 5.422727 5.089068 0.000000 3.365915 3.591577 2.756745 2.917671 4.221940 4.310470 2.178506 5.309574 5.467366 1.097054 3.434456 6.258170 6.325581 2.178339 3.920258 3.444845 3.822771 2.880310 3.489598 5.658305 5.903002 0.000000 4.223586 5.174376 2.762957 3.935120 5.608377 6.061000 2.177699 6.687734 7.461996 3.436103 1.097364 7.958593 8.290826 3.917740 2.178720 3.442283 2.364429 3.474146 3.783047 6.715662 8.006199 4.341983 0.000000 4.714947 5.310044 7.108647 5.640361 3.401612 3.912009 7.676729 2.169535 3.454288 7.656522 8.577439 1.095683 2.181272 8.531168 9.369618 9.351492 7.492398 7.680956 5.150158 2.511661 4.365443 7.183795 8.847162 0.000000 5.255460 4.712788 7.081731 5.597878 3.887810 3.417038 7.987941 3.456087 2.171091 7.982644 9.118346 2.179801 1.095476 9.092334 10.107872 10.099652 7.518738 7.317651 6.051831 4.359539 2.526572 7.286862 9.365904 2.492683 0.000000 5.192769 6.022567 4.734468 5.146947 6.132611 6.574238 3.450522 6.928873 7.718979 2.175179 3.916232 8.004412 8.353205 1.095858 3.438253 2.180442 5.594139 5.002520 4.863225 6.937425 8.261189 2.505017 5.013586 8.759969 9.312467 0.000000 5.785217 7.082557 4.739302 5.785451 7.157691 7.834827 3.451737 8.032912 9.240340 3.919024 2.178510 9.393250 9.924844 3.439342 1.095832 2.179387 4.719339 5.368761 5.076625 7.822100 9.875397 5.016076 2.504814 10.167731 11.015808 4.346848 0.000000 6.175374 7.419182 5.472547 6.251853 7.377759 8.047786 3.944489 8.142024 9.353905 3.444374 3.444140 9.420362 9.959151 2.183096 2.180844 1.095634 5.935723 5.950132 5.525266 7.925151 9.988631 4.350226 4.348233 10.137147 11.001281 2.514492 2.513732 0.000000 C14H12N2 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 0 196.16319999999996 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,3,7,5,6,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:28NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s5;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s3;s3;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5042048 0.2523208 0.2389278 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= 7260 NPrTT= 37500 LenC2= 6543 LenP2D= 22025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.10D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -649.103797382614 -649.137593054410 -0.033795671796 -649.261959959776 -0.124366905366 -648.914445110580 0.347514849195 -649.303634594122 -0.389189483542 -649.332983305148 -0.029348711026 -649.333891521931 -0.000908216783 -649.333927994393 -0.000036472461 -649.333933321373 -0.000005326980 -649.334108474567 -0.000175153194 -649.334108859492 -0.000000384925 -649.334108789675 0.000000069817 -649.334109026101 -0.000000236426 -649.334109033734 -0.000000007634 -649.334109034494 -0.000000000760 -649.334109034549 -0.000000000055 -649.334109034562 -0.000000000013 -649.334109035 17 6.460043589324e+02 -3.414291856850e+03 1.165928307638e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148138220. IVT= 123790 IEndB= 123790 NGot= 2818572288 MDV= 2673599789 LenX= 2673599789 LenY= 2673565492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022829. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.16D-15 1.15D-09 XBig12= 4.31D+02 9.25D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.16D-15 1.15D-09 XBig12= 8.53D+01 1.30D+00. 84 vectors produced by pass 2 Test12= 8.16D-15 1.15D-09 XBig12= 4.31D-01 6.28D-02. 84 vectors produced by pass 3 Test12= 8.16D-15 1.15D-09 XBig12= 2.20D-04 1.49D-03. 64 vectors produced by pass 4 Test12= 8.16D-15 1.15D-09 XBig12= 4.70D-08 1.90D-05. 10 vectors produced by pass 5 Test12= 8.16D-15 1.15D-09 XBig12= 5.37D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 8.16D-15 1.15D-09 XBig12= 1.47D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.863 4.170 136.119 20.901 2.638 113.176 387.978 16.333 285.201 61.435 15.229 226.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1214.400S 2017-04-17T01:55:45.000+02:00 -14.04983 -13.98407 -9.96974 -9.94315 -9.92748 -9.92346 -9.91964 -9.91586 -9.91510 -9.91501 -9.91457 -9.91245 -9.91036 -9.90398 -9.90084 -9.89955 -0.93351 -0.80268 -0.78869 -0.76625 -0.72260 -0.68287 -0.67278 -0.67052 -0.63253 -0.56740 -0.55685 -0.55059 -0.54143 -0.52641 -0.48663 -0.47003 -0.44958 -0.42719 -0.41857 -0.40737 -0.39483 -0.39378 -0.38632 -0.38097 -0.37421 -0.36775 -0.35401 -0.32635 -0.32170 -0.31098 -0.31046 -0.30616 -0.29519 -0.26807 -0.23563 -0.23083 -0.21571 -0.20310 -0.19885 -0.05062 -0.04919 -0.04354 -0.01484 0.00993 0.05568 0.08236 0.09125 0.09587 0.11308 0.11679 0.12429 0.12605 0.12908 0.13648 0.13814 0.14907 0.15342 0.15543 0.16901 0.17524 0.18452 0.19555 0.20164 0.21328 0.22449 0.23049 0.23791 0.25054 0.26372 0.26773 0.27714 0.28077 0.28200 0.29897 0.30585 0.31708 0.32438 0.33109 0.33474 0.34212 0.34997 0.35508 0.35978 0.36462 0.37402 0.37485 0.38243 0.38717 0.39103 0.39228 0.39914 0.40058 0.40444 0.41278 0.41379 0.42597 0.43169 0.44099 0.45408 0.47155 0.48010 0.48415 0.49767 0.50195 0.51727 0.53190 0.57096 0.57750 0.60303 0.60582 0.61302 0.61687 0.62798 0.63459 0.63702 0.65584 0.66246 0.68687 0.70671 0.71205 0.72275 0.78259 0.82751 0.85399 0.89112 0.89783 0.90606 0.90863 0.91978 0.93182 0.95110 0.96403 0.97951 1.00072 1.02330 1.03630 1.04201 1.10262 1.11445 1.13465 1.14486 1.16526 1.17796 1.20012 1.24155 1.28281 1.31357 1.37532 1.44654 1.46182 1.47439 1.52534 22.28628 22.35927 22.49256 22.53090 22.54472 22.55231 22.57671 22.62769 22.64140 22.66138 22.67329 22.67877 22.76619 22.77497 31.49803 31.57841 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.453098 -0.054101 -0.633296 0.159883 0.290472 -0.010417 0.462007 -0.377838 -0.344125 -0.368830 -0.444112 -0.215149 -0.234188 -0.221211 -0.221578 -0.246446 0.232262 0.258192 0.320086 0.232402 0.248048 0.247421 0.236574 0.222837 0.224574 0.229370 0.228696 0.231567 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 N N C C C C C C C C C C C C C C -0.133012 -0.054101 -0.142842 0.159883 0.290472 -0.010417 0.462007 -0.145436 -0.096077 -0.121409 -0.207538 0.007688 -0.009614 0.008160 0.007118 -0.014879 0.00000 -9.01702975e-01 -1.00365302e+00 -5.74508197e-01 2.26863432e+02 4.16996511e+00 1.36118821e+02 2.09009305e+01 2.63808467e+00 1.13176001e+02 -6.9796 -0.0008 -0.0007 -0.0002 7.1159 11.1628 24.3355 29.9207 50.4025 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5494 29.7383 50.3307 135.4511 182.3541 247.2236 253.2142 298.9563 325.7537 404.7022 429.8060 444.3124 468.1750 522.8806 578.4090 589.6746 612.9820 615.4719 623.4565 658.5273 696.8083 713.3185 754.3525 760.6449 772.1489 811.0201 828.0798 857.5695 858.3607 878.8535 911.3103 935.8380 945.4051 969.4194 975.9375 980.6898 990.5257 998.8168 1008.1926 1027.2707 1082.8885 1109.6128 1158.9112 1164.3171 1173.5167 1189.1504 1199.2903 1212.1012 1221.7689 1257.6750 1292.9609 1304.4311 1336.2471 1364.1091 1382.3977 1413.5619 1440.5823 1444.3642 1458.1424 1475.1814 1485.0811 1520.9987 1593.4108 1593.9479 1614.4119 1634.3132 2987.1001 3051.3180 3116.9036 3122.0633 3129.0977 3135.3144 3141.6544 3146.7224 3156.8439 3164.5401 3170.7387 3589.3550 4.3410 3.9466 5.1570 4.8409 4.7905 4.4690 4.6423 4.2040 2.6180 2.8278 3.0064 3.6033 3.8795 5.5725 3.9168 4.5454 5.2354 4.7805 1.4249 3.8971 3.9354 1.6322 1.3410 2.3017 3.6431 3.7090 4.1960 1.4645 1.2878 5.2682 1.5301 1.3831 1.9071 5.3534 1.3038 1.3889 6.2111 1.3147 2.1066 2.2127 1.5886 1.6338 1.1493 1.2744 1.0615 1.1196 2.3750 2.4472 1.5042 2.6159 1.9751 1.9234 1.3236 2.9206 7.5058 2.8958 2.1221 3.3622 1.1574 3.4421 2.2468 5.2196 6.0595 6.9250 6.0961 7.4939 1.0641 1.0958 1.0875 1.0868 1.0853 1.0911 1.0904 1.0959 1.0957 1.1015 1.0993 1.0813 0.0014 0.0021 0.0077 0.0523 0.0939 0.1609 0.1754 0.2214 0.1637 0.2729 0.3272 0.4191 0.5010 0.8976 0.7721 0.9312 1.1590 1.0669 0.3263 0.9957 1.1258 0.4893 0.4496 0.7846 1.2797 1.4374 1.6952 0.6346 0.5590 2.3974 0.7487 0.7137 1.0043 2.9642 0.7316 0.7870 3.5905 0.7727 1.2616 1.3757 1.0976 1.1852 0.9094 1.0179 0.8613 0.9328 2.0126 2.1184 1.3229 2.4378 1.9454 1.9283 1.3925 3.2020 8.4511 3.4091 2.5947 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