Gaussian 09 GINC-KIMIK2027 CBGUSER 000129705 EM64L-G09RevD.01 5-Jul-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 184.15249999999997 0 1 AuxInfo=1/0/N:15,8,14,12,11,10,9,13,6,7,5,3,4,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3/rA:29NNC3C3C3C3CCC3C3C3C3CC2C2HHHHHHHHHHHHHH/rB:;s1;s1;s4;s3s5;s2s3;s1;s4;s5;s9;s10s11;s2;s13;s14;s6;s7;s7;s8;s8;s8;s9;s10;s2;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11881.inp" -scrdir="/scratch/" chk=000129705.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 000129705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 15 3 4 8 7 13 24 6 7 5 9 6 10 16 17 18 19 20 21 11 22 12 23 12 25 26 14 27 28 15 29 1.369 1.3768 1.4487 1.4651 1.4536 1.0209 1.3759 1.4776 1.3964 1.3994 1.423 1.409 1.0818 1.0962 1.0979 1.0929 1.0928 1.0911 1.3979 1.0843 1.3996 1.0862 1.3935 1.087 1.0867 1.4661 1.0964 1.0967 1.2007 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 7 7 13 1 1 6 1 1 5 4 4 6 3 3 5 2 2 2 3 3 17 1 1 1 19 19 20 4 4 11 5 5 12 9 9 12 10 10 11 2 2 2 14 14 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 8 8 13 24 24 6 7 7 5 9 9 6 10 10 5 16 16 3 17 18 17 18 18 19 20 21 20 21 21 11 22 22 12 23 23 12 25 25 11 26 26 14 27 28 27 28 28 110.179 124.9561 124.8648 110.6494 109.1007 109.3012 107.9278 122.2884 129.7838 107.1105 130.2182 122.6712 107.0693 118.7675 134.1632 107.7133 125.6235 126.6632 109.8725 110.7842 109.703 111.0469 108.8979 106.4583 108.0838 109.2268 110.5752 110.77 110.0305 108.158 117.5411 122.3553 120.103 119.1984 120.7923 120.0093 121.0379 119.4116 119.5505 120.7839 119.522 119.694 110.9311 110.0947 110.4377 108.7272 109.0351 107.5312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 13 14 13 14 14 15 14 15 15 29 15 29 25 25 25 25 -1 -1 -2 -2 180.2604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9858 179.9012 180.0042 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 4 4 8 8 3 3 8 8 3 3 3 4 4 4 13 13 13 24 24 24 7 7 7 24 24 24 1 1 7 7 1 1 1 6 6 6 1 1 9 9 1 1 5 5 4 4 10 10 4 4 6 6 4 4 22 22 5 5 23 23 9 9 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 4 4 4 4 8 8 8 8 8 8 7 7 7 7 7 7 13 13 13 13 13 13 6 6 6 6 7 7 7 7 7 7 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 7 6 7 5 9 5 9 19 20 21 19 20 21 3 17 18 3 17 18 14 27 28 14 27 28 5 16 5 16 2 17 18 2 17 18 6 10 6 10 11 22 11 22 3 16 3 16 12 23 12 23 12 25 12 25 11 26 11 26 10 26 10 26 0.0008 -179.983 -179.9274 0.0888 0.0013 179.996 179.9295 -0.0757 -76.6276 43.9674 162.8786 103.4546 -135.9505 -17.0392 179.5495 56.481 -60.7645 -60.1649 176.7667 59.5212 179.9552 -59.6499 58.9458 59.7894 -179.8156 -61.2199 -0.0025 179.9869 179.9797 -0.0309 -90.0266 32.8873 149.7976 89.9935 -147.0927 -30.1823 -0.0028 179.9974 -179.998 0.0022 179.9997 -0.2794 -0.0062 179.7146 0.0033 -179.986 -179.9969 0.0138 0.0038 -179.9932 -179.996 0.007 0.0044 179.931 -179.723 0.2036 -0.0055 -179.9836 179.9915 0.0134 0.0014 179.9794 -179.9251 0.0529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6366 LenP2D= 21390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.25D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00370 0.00856 0.00982 0.01190 0.01798 0.01942 0.02019 0.02044 0.02078 0.02103 0.02107 0.02128 0.02137 0.02152 0.02416 0.02499 0.02579 0.03373 0.03872 0.05647 0.06496 0.06717 0.07124 0.07307 0.07462 0.07895 0.08052 0.10062 0.11528 0.13496 0.15832 0.15903 0.15989 0.16000 0.16000 0.16002 0.16031 0.16064 0.16303 0.16355 0.21998 0.22359 0.22577 0.22684 0.23186 0.23885 0.24506 0.24822 0.26263 0.27529 0.33862 0.33992 0.34085 0.34348 0.34453 0.34530 0.34674 0.35173 0.35205 0.35255 0.35467 0.35483 0.35788 0.36202 0.36602 0.36965 0.37904 0.39123 0.39529 0.40193 0.41454 0.43934 0.44489 0.45339 0.45916 0.46294 0.47331 0.48947 0.50607 1.04350 RFO step: Lambda=-1.20267847D-07. 1 2 0.00076247 0.00000030 0.00000082 0.00000081 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 A50 A51 A52 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 2.66776 2.64861 2.77110 2.81295 2.80627 1.94508 2.64166 2.84083 2.72657 2.67084 2.73133 2.68325 2.05817 2.09922 2.10895 2.09195 2.08315 2.08688 2.66453 2.07004 2.66157 2.07101 2.69656 2.07100 2.07082 2.78449 2.09560 2.11545 2.32916 2.03100 1.89525 2.20277 2.18482 1.97596 1.94873 1.95300 1.90500 2.13695 2.24103 1.88328 2.26835 2.13155 1.86217 2.07813 2.34289 1.87905 2.18611 2.21802 1.95282 1.86956 1.97150 1.93116 1.87901 1.85794 1.94681 1.89549 1.91624 1.92323 1.89432 1.88687 2.05127 2.12535 2.10655 2.07665 2.10307 2.10347 2.11604 2.08421 2.08293 2.11272 2.09126 2.07920 1.95627 1.88532 1.96739 1.90407 1.89345 1.85379 3.15554 3.13645 3.15843 3.13505 0.00734 -3.11411 3.12166 0.00021 -0.00739 3.13634 -3.12206 0.02167 -1.72622 0.39666 2.45641 1.38375 -2.77656 -0.71681 -3.10551 1.05844 -0.98170 -0.88253 -3.00177 1.24127 3.10021 -1.08481 0.95789 0.87948 2.97764 -1.26284 -0.00428 3.13938 3.11562 -0.02391 -1.09508 0.98823 3.01194 2.07079 -2.12908 -0.10537 0.00472 -3.13660 -3.13881 0.00305 3.13588 -0.01208 -0.00330 3.13192 -0.00027 3.13921 3.14099 -0.00272 -0.00082 3.14138 3.14114 0.00015 0.00142 3.14057 -3.13387 0.00527 -0.00099 -3.14111 3.13999 -0.00013 0.00070 3.14083 -3.13844 0.00169 0.00008 -0.00006 0.00007 0.00000 -0.00010 0.00000 0.00000 0.00002 -0.00003 0.00004 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 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 0.00013 -0.00008 0.00014 0.00000 -0.00014 -0.00003 0.00000 0.00005 -0.00004 0.00003 -0.00006 0.00001 0.00000 -0.00006 0.00000 0.00005 -0.00001 -0.00010 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00005 -0.00003 0.00009 0.00015 -0.00024 0.00001 -0.00002 -0.00001 0.00003 0.00007 -0.00002 -0.00005 0.00000 0.00005 -0.00005 0.00001 -0.00002 0.00001 0.00006 0.00037 -0.00034 0.00002 -0.00007 -0.00004 -0.00006 -0.00009 -0.00001 -0.00020 -0.00007 0.00044 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00005 0.00012 -0.00002 -0.00008 -0.00001 -0.00006 -0.00018 -0.00008 0.00004 0.00024 -0.00018 -0.00004 0.00030 0.00044 0.00022 -0.00015 -0.00024 -0.00061 0.00105 0.00070 0.00118 0.00159 0.00125 0.00173 0.00044 0.00013 0.00014 0.00038 0.00008 0.00008 0.00005 0.00006 0.00004 0.00024 0.00025 0.00023 0.00007 0.00042 -0.00008 0.00026 -0.00046 0.00005 -0.00003 -0.00029 0.00023 0.00015 -0.00017 -0.00018 0.00016 0.00015 0.00021 0.00027 -0.00021 -0.00015 0.00006 -0.00029 0.00007 -0.00029 0.00000 0.00000 -0.00001 -0.00001 0.00011 0.00008 0.00006 0.00003 -0.00009 -0.00006 -0.00009 -0.00007 0.00003 0.00001 0.00006 0.00004 0.00007 -0.00007 0.00011 0.00001 -0.00019 0.00001 0.00002 -0.00001 -0.00006 0.00006 0.00005 0.00001 0.00001 -0.00004 0.00007 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00007 0.00001 0.00006 0.00002 0.00001 0.00008 0.00004 -0.00010 -0.00003 -0.00005 0.00002 -0.00009 0.00010 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00013 -0.00011 0.00014 -0.00011 -0.00001 -0.00005 -0.00005 -0.00008 -0.00011 0.00006 0.00011 0.00006 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00006 0.00005 0.00014 -0.00011 -0.00010 -0.00006 0.00030 0.00010 -0.00008 0.00041 -0.00043 0.00044 0.00018 0.00106 0.00062 0.00031 0.00000 -0.00030 -0.00191 -0.00191 -0.00195 -0.00119 -0.00119 -0.00123 -0.00074 -0.00061 -0.00055 -0.00077 -0.00064 -0.00058 0.00021 0.00014 0.00019 0.00028 0.00021 0.00026 0.00008 0.00004 -0.00087 -0.00090 -0.00049 -0.00062 -0.00075 0.00057 0.00044 0.00031 -0.00056 -0.00033 -0.00029 -0.00006 0.00042 0.00025 0.00007 -0.00009 0.00030 0.00033 0.00002 0.00005 0.00004 -0.00019 0.00035 0.00012 -0.00009 -0.00015 0.00008 0.00001 -0.00006 -0.00008 0.00018 0.00015 0.00008 0.00011 0.00015 0.00017 0.00020 -0.00016 0.00025 0.00001 -0.00033 -0.00001 0.00001 0.00004 -0.00010 0.00009 0.00000 0.00002 0.00000 -0.00009 0.00007 0.00005 -0.00004 -0.00010 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00002 0.00005 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00013 -0.00029 0.00003 -0.00011 0.00008 0.00001 0.00006 0.00000 -0.00005 0.00000 0.00008 -0.00008 0.00004 -0.00004 0.00000 0.00020 0.00025 -0.00020 -0.00009 -0.00008 -0.00009 -0.00011 -0.00017 -0.00013 -0.00013 0.00004 0.00051 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00003 0.00005 0.00011 0.00017 0.00012 -0.00019 -0.00011 -0.00012 0.00012 0.00002 -0.00004 0.00065 -0.00062 0.00041 0.00048 0.00150 0.00084 0.00016 -0.00024 -0.00092 -0.00087 -0.00121 -0.00077 0.00040 0.00006 0.00050 -0.00030 -0.00047 -0.00040 -0.00039 -0.00057 -0.00050 0.00026 0.00020 0.00023 0.00052 0.00046 0.00049 0.00015 0.00046 -0.00095 -0.00064 -0.00096 -0.00057 -0.00078 0.00028 0.00067 0.00046 -0.00074 -0.00051 -0.00012 0.00010 0.00063 0.00052 -0.00013 -0.00024 0.00036 0.00004 0.00009 -0.00024 0.00004 -0.00019 0.00034 0.00011 0.00003 -0.00007 0.00014 0.00004 -0.00014 -0.00015 0.00008 0.00008 0.00011 0.00011 0.00021 0.00021 2.66796 2.64845 2.77135 2.81296 2.80594 1.94506 2.64168 2.84087 2.72647 2.67093 2.73132 2.68327 2.05817 2.09913 2.10902 2.09200 2.08311 2.08678 2.66450 2.07003 2.66158 2.07099 2.69657 2.07100 2.07081 2.78457 2.09558 2.11550 2.32916 2.03099 1.89527 2.20278 2.18481 1.97609 1.94844 1.95303 1.90489 2.13703 2.24103 1.88334 2.26835 2.13150 1.86217 2.07820 2.34281 1.87909 2.18607 2.21802 1.95302 1.86982 1.97129 1.93107 1.87893 1.85785 1.94671 1.89532 1.91611 1.92310 1.89436 1.88738 2.05127 2.12535 2.10654 2.07661 2.10308 2.10349 2.11607 2.08418 2.08294 2.11271 2.09123 2.07925 1.95638 1.88549 1.96750 1.90388 1.89334 1.85367 3.15566 3.13647 3.15839 3.13570 0.00672 -3.11370 3.12213 0.00171 -0.00656 3.13650 -3.12231 0.02075 -1.72709 0.39545 2.45564 1.38415 -2.77650 -0.71631 -3.10581 1.05797 -0.98211 -0.88293 -3.00234 1.24077 3.10047 -1.08460 0.95812 0.87999 2.97811 -1.26235 -0.00413 3.13984 3.11466 -0.02455 -1.09604 0.98766 3.01116 2.07107 -2.12842 -0.10491 0.00398 -3.13711 -3.13894 0.00315 3.13651 -0.01156 -0.00344 3.13168 0.00009 3.13925 3.14108 -0.00295 -0.00078 3.14119 3.14148 0.00027 0.00145 3.14050 -3.13373 0.00531 -0.00113 -3.14126 3.14008 -0.00004 0.00081 3.14095 -3.13823 0.00190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000019 0.003061 0.000762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.169918e-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 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 15 3 4 8 7 13 24 6 7 5 9 6 10 16 17 18 19 20 21 11 22 12 23 12 25 26 14 27 28 15 29 1.4117 1.4016 1.4664 1.4885 1.485 1.0293 1.3979 1.5033 1.4428 1.4133 1.4454 1.4199 1.0891 1.1109 1.116 1.107 1.1024 1.1043 1.41 1.0954 1.4084 1.0959 1.427 1.0959 1.0958 1.4735 1.1089 1.1194 1.2325 1.0748 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 7 7 13 1 1 6 1 1 5 4 4 6 3 3 5 2 2 2 3 3 17 1 1 1 19 19 20 4 4 11 5 5 12 9 9 12 10 10 11 2 2 2 14 14 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 8 8 13 24 24 6 7 7 5 9 9 6 10 10 5 16 16 3 17 18 17 18 18 19 20 21 20 21 21 11 22 22 12 23 23 12 25 25 11 26 26 14 27 28 27 28 28 108.5897 126.2092 125.1812 113.2141 111.6542 111.8988 109.1486 122.4381 128.4014 107.904 129.967 122.1288 106.6942 119.0679 134.2378 107.6616 125.2551 127.0832 111.8884 107.1181 112.9584 110.6473 107.6596 106.4522 111.5442 108.6034 109.7925 110.1932 108.5364 108.1097 117.5293 121.7734 120.6963 118.983 120.497 120.52 121.2404 119.4164 119.343 121.0502 119.8205 119.1293 112.0858 108.0208 112.7229 109.0952 108.4866 106.2143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 13 14 13 14 15 14 15 29 15 25 25 25 -1 -1 -2 180.799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7055 180.9648 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 4 4 8 8 3 3 8 8 3 3 3 4 4 4 13 13 13 24 24 24 7 7 7 24 24 24 1 1 7 7 1 1 1 6 6 6 1 1 9 9 1 1 5 5 4 4 10 10 4 4 6 6 4 4 22 22 5 5 23 23 9 9 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 4 4 4 4 8 8 8 8 8 8 7 7 7 7 7 7 13 13 13 13 13 13 6 6 6 6 7 7 7 7 7 7 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 7 6 7 5 9 5 9 19 20 21 19 20 21 3 17 18 3 17 18 14 27 28 14 27 28 5 16 5 16 2 17 18 2 17 18 6 10 6 10 11 22 11 22 3 16 3 16 12 23 12 23 12 25 12 25 11 26 11 26 10 26 10 0.4204 -178.4254 178.8579 0.012 -0.4236 179.699 -178.881 1.2416 -98.9051 22.7272 140.7421 79.2828 -159.0849 -41.0701 -177.9324 60.6442 -56.2475 -50.5654 -171.9888 71.1195 177.6291 -62.1549 54.8831 50.3903 170.6064 -72.3556 -0.2452 179.8731 178.5118 -1.3699 -62.7437 56.6214 172.5714 118.6475 -121.9874 -6.0373 0.2702 -179.714 -179.8408 0.175 179.6728 -0.6921 -0.1893 179.4457 -0.0153 179.8636 179.9654 -0.1556 -0.0471 179.9877 179.974 0.0088 0.0816 179.9412 -179.5576 0.302 -0.0568 -179.9725 179.9084 -0.0073 0.0402 179.9565 -179.8195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:15,8,14,12,11,10,9,13,6,7,5,3,4,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3/rA:29NNC3C3C3C3CCC3C3C3C3CC2C2HHHHHHHHHHHHHH/rB:;s1;s1;s4;s3s5;s2s3;s1;s4;s5;s9;s10s11;s2;s13;s14;s6;s7;s7;s8;s8;s8;s9;s10;s2;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.250622 0.000000 1.368995 2.408614 0.000000 1.376772 4.368290 2.251663 0.000000 2.230869 4.427349 2.260407 1.396418 0.000000 2.219631 3.342576 1.375872 2.267500 1.423029 0.000000 2.493704 1.465056 1.477600 3.659577 3.713720 2.584205 0.000000 1.448735 3.566586 2.499130 2.504936 3.634468 3.620780 2.988990 0.000000 2.518342 5.613068 3.621628 1.399431 2.453203 3.611909 4.971127 3.110864 0.000000 3.557504 5.740040 3.655162 2.414378 1.409038 2.608510 5.084619 4.883741 2.830541 0.000000 3.722990 6.673811 4.597227 2.391997 2.800344 4.194068 6.039945 4.492699 1.397907 2.428354 0.000000 4.121467 6.729030 4.612606 2.763849 2.422474 3.812554 6.088594 5.213570 2.429930 1.399601 1.393452 0.000000 4.536288 1.453626 3.702935 5.745660 5.823717 4.654568 2.400303 4.590679 6.974153 7.143043 8.085407 8.159938 0.000000 5.548081 2.405229 4.813770 6.676526 6.752646 5.657972 3.705307 5.541737 7.831009 8.000491 8.907356 8.983383 1.466088 0.000000 6.509793 3.465532 5.844102 7.569722 7.643492 6.612905 4.844801 6.468058 8.659088 8.826854 9.698428 9.774703 2.666778 1.200697 0.000000 3.263810 3.605315 2.190211 3.316069 2.243557 1.081755 2.962548 4.618163 4.614660 3.053990 5.030324 4.408184 4.766612 5.726180 6.654049 0.000000 2.677845 2.118431 2.132673 3.987542 4.334214 3.398903 1.096179 2.674273 5.159698 5.730403 6.355870 6.594413 2.638561 4.008000 5.169976 3.903250 0.000000 3.327552 2.106248 2.107000 4.322607 4.083239 2.767978 1.097876 3.973676 5.685734 5.350845 6.629205 6.492851 2.656596 4.012661 5.169183 2.772552 1.757517 0.000000 2.067918 4.034295 2.901049 3.087442 4.143277 4.045994 3.171431 1.092923 3.652611 5.382507 5.000526 5.720202 4.861591 5.974531 6.985468 4.985660 2.548589 4.000359 0.000000 2.082234 2.937035 2.716712 3.279258 4.243985 3.973389 2.763426 1.092781 3.988080 5.552160 5.343501 5.993499 3.815504 4.624744 5.496260 4.862975 2.434674 3.838749 1.798808 0.000000 2.097738 4.467717 3.367440 2.640705 3.969727 4.292469 4.031303 1.091142 2.731142 5.028957 4.112589 5.070236 5.520311 6.328197 7.150313 5.346325 3.760207 5.026808 1.789415 1.768600 0.000000 2.871903 5.948165 4.168211 2.181361 3.441860 4.445633 5.354715 2.930171 1.084324 3.914774 2.156479 3.409149 7.224817 8.049713 8.853280 5.497142 5.352043 6.176637 3.419564 3.815628 2.223270 0.000000 4.406231 6.158788 4.221171 3.407026 2.175379 2.957833 5.541125 5.799946 3.916665 1.086213 3.409450 2.158573 7.510989 8.338546 9.140401 3.014396 6.296410 5.625020 6.271299 6.397579 6.037817 5.000829 0.000000 3.610073 1.020862 2.612310 4.489487 4.273664 3.135464 2.041414 4.218995 5.767468 5.457975 6.667743 6.540472 2.033761 2.614194 3.502439 3.176184 2.956807 2.386020 4.788233 3.694720 5.046666 6.246378 5.733929 0.000000 4.645588 7.649156 5.622857 3.381758 3.887292 5.278686 7.040472 5.214807 2.151297 3.408000 1.086986 2.148786 9.049465 9.836483 10.593295 6.114765 7.285911 7.668174 5.688246 6.079479 4.654878 2.475571 4.298680 7.674554 0.000000 5.206570 7.733041 5.644073 3.850553 3.407448 4.737637 7.113143 6.290928 3.409284 2.153785 2.150102 1.086721 9.165816 9.956725 10.715233 5.194228 7.651094 7.457554 6.783133 7.070836 6.101965 4.298237 2.478356 7.476708 2.467871 0.000000 4.630027 2.100099 4.010777 5.950014 6.235527 5.156713 2.649815 4.373410 7.094832 7.614170 8.311151 8.536635 1.096447 2.093757 3.191344 5.414011 2.412790 3.019478 4.471132 3.556145 5.300557 7.203284 8.086580 2.944823 9.226169 9.582551 0.000000 5.061154 2.104521 4.017702 6.213809 6.097058 4.789694 2.649464 5.292376 7.524229 7.369477 8.563220 8.499021 1.096664 2.097820 3.196321 4.684766 2.970951 2.431027 5.441490 4.655564 6.293077 7.872739 7.610375 2.399422 9.573891 9.470683 1.768975 0.000000 7.421183 4.465791 6.804772 8.426002 8.497556 7.518969 5.875871 7.356263 9.460513 9.625840 10.465350 10.541338 3.731759 2.265680 1.064982 7.541641 6.212914 6.208997 7.926495 6.359569 7.960296 9.635242 9.919071 4.415650 11.328749 11.451305 4.212251 4.217578 0.000000 1.5808483 0.2635630 0.2494860 -9.92641 -9.91932 -9.91032 -9.89923 -9.89304 -9.88809 -9.88755 -9.88752 -9.88315 -9.87780 -0.91900 -0.85483 -0.76895 -0.73462 -0.71368 -0.68135 -0.66516 -0.63751 -0.62030 -0.59882 -0.54622 -0.53111 -0.50726 -0.48790 -0.46723 -0.45735 -0.43852 -0.43210 -0.42558 -0.41394 -0.39595 -0.39217 -0.38314 -0.37010 -0.36521 -0.35983 -0.34771 -0.34599 -0.33396 -0.30350 -0.28968 -0.28438 -0.25029 -0.24470 -0.23753 -0.19431 -0.18487 -0.17078 -0.03719 0.00059 0.00910 0.01833 0.03473 0.06668 0.08169 0.09119 0.09916 0.10638 0.11223 0.12247 0.12440 0.13566 0.14103 0.14332 0.14847 0.15141 0.16173 0.17060 0.17910 0.18711 0.19235 0.19615 0.20128 0.21785 0.22222 0.22428 0.23297 0.24897 0.25688 0.26521 0.26874 0.27915 0.28439 0.28876 0.29744 0.30719 0.31353 0.32970 0.33045 0.33654 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15907 0.83105 0.82447 0.68591 1.00691 0.98585 1.13792 0.11457 0.07608 0.36795 1.15941 0.83086 0.84400 0.75863 0.89702 1.09176 1.05308 0.08199 0.26257 0.27591 1.17428 0.81400 0.75977 0.27714 0.90753 0.86293 0.84078 -0.12510 -0.07728 0.15704 1.17423 0.81384 0.76173 0.26384 0.85062 0.93886 0.85124 -0.00938 -0.05025 0.17500 1.17425 0.81391 0.75608 0.34889 0.92337 0.91173 0.82664 -0.08949 -0.16563 0.17026 1.17421 0.81407 0.73559 0.56198 0.89080 0.93347 0.85386 0.10286 0.24337 0.26782 1.17420 0.81416 0.72676 0.68179 0.86610 0.96256 0.86228 0.08007 0.29402 0.12250 1.17417 0.81434 0.73432 0.71413 0.96168 0.79889 0.96462 0.20507 0.09968 0.21054 1.17429 0.81410 0.74598 0.51550 0.90381 0.93566 0.81262 0.06916 0.18751 0.23703 1.17435 0.81404 0.74973 0.55049 0.90143 0.93949 0.78623 0.08549 0.21128 0.23060 1.17436 0.81413 0.75345 0.51428 0.91305 0.92196 0.79363 0.10375 0.00882 0.23793 1.17435 0.81414 0.75235 0.50858 0.91856 0.91756 0.79724 0.14063 0.00267 0.22995 1.17422 0.81426 0.73630 0.63455 0.81901 0.97034 0.90347 0.04165 0.23579 0.12527 1.17455 0.81384 0.76136 0.23831 0.86854 0.79650 0.89143 0.07950 0.15480 0.01610 1.17450 0.81404 0.73831 0.53937 0.86791 0.80889 0.90714 0.20328 0.24081 0.19170 0.51800 0.21962 0.52015 0.24577 0.51975 0.25333 0.51675 0.25036 0.51284 0.21672 0.51593 0.24602 0.52133 0.24959 0.52116 0.23936 0.50766 0.22367 0.52052 0.25424 0.52063 0.25406 0.51423 0.24646 0.51700 0.26902 0.50384 0.22037 1.7031 1.0328 1.4565 2.4675 -87.1175 -78.9203 -89.0700 -2.5064 4.2537 0.4534 -2.0816 6.1156 -4.0341 -2.5064 4.2537 0.4534 -9.2888 -1.1355 -7.2238 -14.9130 -10.3564 -31.4787 25.7768 -0.2733 1.6920 8.5619 -4783.5346 -644.7657 -396.3628 -15.6901 -133.6113 9.8174 -10.6759 -81.7913 11.2438 -932.1404 -796.5674 -184.6767 22.1077 11.4657 -18.4890 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 0 184.15249999999997 AuxInfo=1/0/N:15,8,14,12,11,10,9,13,6,7,5,3,4,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3/rA:29NNC3C3C3C3CCC3C3C3C3CC2C2HHHHHHHHHHHHHH/rB:;s1;s1;s4;s3s5;s2s3;s1;s4;s5;s9;s10s11;s2;s13;s14;s6;s7;s7;s8;s8;s8;s9;s10;s2;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.121996 0.000000 1.411718 2.478740 0.000000 1.401583 4.368830 2.284496 0.000000 2.299912 4.627161 2.295473 1.442838 0.000000 2.289488 3.622657 1.397907 2.317102 1.445355 0.000000 2.555298 1.488550 1.503301 3.720989 3.768654 2.612430 0.000000 1.466404 3.227484 2.566926 2.546201 3.721331 3.708999 3.085514 0.000000 2.550856 5.570678 3.671140 1.413348 2.499672 3.670662 5.053014 3.156535 0.000000 3.633367 5.997541 3.701244 2.467518 1.419913 2.639830 5.147885 4.977264 2.884692 0.000000 3.767870 6.724218 4.646936 2.414094 2.832540 4.245773 6.119633 4.550656 1.410006 2.468437 0.000000 4.185446 6.904307 4.659861 2.803522 2.436788 3.849471 6.159608 5.295681 2.472109 1.408443 1.426960 0.000000 4.524327 1.485015 3.814869 5.816503 6.031547 4.904216 2.482676 4.430688 7.015021 7.397769 8.192218 8.357899 0.000000 5.443898 2.453957 4.931257 6.700399 7.018322 6.004959 3.789854 5.162617 7.780752 8.349702 8.975418 9.225542 1.473489 0.000000 6.386048 3.548004 5.991226 7.592699 7.966903 7.035037 4.959167 6.003855 8.577854 9.257882 9.765991 10.069092 2.705896 1.232539 0.000000 3.337666 4.017353 2.213144 3.376323 2.274569 1.089137 2.974525 4.709859 4.684804 3.096223 5.096016 4.457019 5.108821 6.246229 7.290810 0.000000 2.858615 2.103145 2.161393 4.107760 4.351255 3.335156 1.110859 3.030267 5.335283 5.733480 6.483415 6.650425 2.708004 4.077933 5.272348 3.754287 0.000000 3.437789 2.181106 2.126801 4.397587 4.089740 2.712762 1.116008 4.162705 5.792483 5.349857 6.708279 6.524880 2.767003 4.131994 5.317116 2.639944 1.783732 0.000000 2.137301 3.977690 3.169853 3.019720 4.208758 4.256483 3.602779 1.107014 3.439374 5.394451 4.801881 5.622471 5.016980 5.850358 6.734122 5.239133 3.221305 4.629181 0.000000 2.096881 2.423034 2.688294 3.396121 4.364810 4.018164 2.659896 1.102358 4.172318 5.710644 5.544379 6.186395 3.463792 4.119451 4.961740 4.888561 2.581012 3.774935 1.811947 0.000000 2.113431 3.910031 3.370755 2.758354 4.087990 4.347848 4.017119 1.104332 2.940425 5.183446 4.322044 5.263332 5.127210 5.617738 6.286866 5.389917 4.085093 5.088538 1.795082 1.786491 0.000000 2.894011 5.800264 4.221419 2.197258 3.498515 4.511737 5.442635 2.959524 1.095419 3.980058 2.182888 3.466156 7.185500 7.848535 8.575697 5.573213 5.589414 6.315754 3.110162 4.010011 2.478398 0.000000 4.490034 6.505826 4.268190 3.468525 2.190127 2.985818 5.597662 5.901163 3.980584 1.095929 3.462594 2.180029 7.831559 8.816346 9.739173 3.052339 6.246391 5.587618 6.331042 6.544791 6.180848 5.075920 0.000000 3.310784 1.029291 2.657960 4.353377 4.481653 3.535303 2.099037 3.626493 5.533731 5.756775 6.580215 6.674990 2.098781 2.642765 3.536058 3.867917 2.978792 2.577178 4.542492 2.960514 4.109213 5.844428 6.210533 0.000000 4.696999 7.675204 5.683451 3.412185 3.928259 5.339885 7.132940 5.277571 2.169585 3.451471 1.095928 2.184024 9.139385 9.861041 10.598469 6.188913 7.445583 7.767935 5.443146 6.307404 4.893298 2.507509 4.355079 7.532681 0.000000 5.280459 7.951129 5.703013 3.899106 3.432993 4.786313 7.194161 6.379829 3.452924 2.172460 2.181610 1.095829 9.399423 10.258042 11.084565 5.256397 7.700507 7.490885 6.679273 7.278585 6.304080 4.355948 2.509946 7.678014 2.497437 0.000000 4.703432 2.110438 4.124947 6.071389 6.414623 5.330744 2.732629 4.390477 7.218700 7.818903 8.465454 8.725989 1.108944 2.114244 3.245894 5.607512 2.484625 3.113699 4.749240 3.402194 5.175686 7.293226 8.311396 2.983986 9.382222 9.792387 0.000000 5.122214 2.177778 4.150644 6.327274 6.300155 5.018254 2.753797 5.270075 7.621321 7.607033 8.703198 8.697810 1.119447 2.114328 3.231740 4.981596 3.068094 2.566074 5.829897 4.396190 6.034414 7.917765 7.893370 2.583898 9.705107 9.697888 1.782188 0.000000 7.275616 4.558680 6.960318 8.437856 8.849383 7.979176 5.998520 6.830690 9.346489 10.104174 10.521359 10.862830 3.780648 2.307281 1.074757 8.244096 6.324406 6.365597 7.580190 5.806828 6.991405 9.292490 10.594259 4.448325 11.308083 11.860401 4.277713 4.260259 0.000000 1.6319369 0.2561807 0.2395073 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= 171 172 173 173 173 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6343 LenP2D= 21258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.89D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -612.098710164209 -612.174210293529 -0.075500129320 -612.300076935313 -0.125866641784 -611.959156296282 0.340920639031 -612.313647938617 -0.354491642335 -612.350570676719 -0.036922738102 -612.350955268708 -0.000384591989 -612.351026359812 -0.000071091104 -612.351028789421 -0.000002429609 -612.351104193067 -0.000075403645 -612.351104043503 0.000000149563 -612.351104544187 -0.000000500684 -612.351104615820 -0.000000071633 -612.351104626694 -0.000000010874 -612.351104628118 -0.000000001424 -612.351104628192 -0.000000000073 -612.351104628188 0.000000000004 -612.351104628204 -0.000000000017 -612.351104628 18 6.102600487554e+02 -3.215898779994e+03 1.096874892477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.70066645e-01 4.06322908e-01 5.73021067e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000138832 0.030858824 -0.010764119 -0.004682464 0.011403839 -0.007426745 0.005571240 -0.007465066 0.009539365 -0.005106160 0.022656449 -0.005166243 -0.012127987 -0.029370093 -0.000725164 0.003344547 -0.025628426 0.005871244 -0.003367635 -0.006431611 0.003040867 0.002744027 -0.001859367 0.002048033 -0.002682748 0.006045116 -0.001642211 -0.002749564 -0.006533378 0.000141802 -0.003142117 0.019909573 -0.004320807 -0.002408661 -0.021494039 0.002726930 0.013534703 0.000485287 -0.008813908 -0.034042396 0.007017498 0.046072883 0.037401595 -0.006667476 -0.044393760 0.001200166 -0.004853177 0.002173619 0.003424536 0.006500265 0.000100413 -0.000689458 -0.006785136 0.012265787 0.002321727 0.010862323 0.005484760 0.006926093 0.002498496 -0.001398212 -0.003972221 0.003376239 -0.002408326 0.000660534 0.007346712 -0.000822983 0.000081215 -0.006607598 0.001010254 -0.004255225 -0.004219306 -0.009060759 -0.004521546 0.003498414 -0.002188498 -0.005248406 -0.002950951 -0.001336767 -0.000566686 0.006123702 0.003205398 0.008143210 -0.006959032 0.012167556 0.004070851 -0.000758083 -0.005380410 0.046072883 0.012217128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.369314540640 -612.369327504895 -0.000012964255 -612.369327411292 0.000000093603 -612.369327558672 -0.000000147380 -612.369327570891 -0.000000012219 -612.369327573338 -0.000000002447 -612.369327573538 -0.000000000200 -612.369327573563 -0.000000000025 -612.369327573583 -0.000000000020 -612.369327574 9 6.091469928843e+02 -3.188998461703e+03 1.084153693436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15915 0.83106 0.82120 0.72218 0.98613 0.98287 1.12166 0.12354 0.11149 0.35856 1.15941 0.83095 0.83720 0.76255 0.88349 1.19535 0.95065 0.10248 0.41258 0.17338 1.17437 0.81408 0.75858 0.31793 0.90336 0.83396 0.82928 -0.10917 -0.06873 0.15414 1.17432 0.81392 0.75924 0.31671 0.82912 0.91967 0.84992 -0.01264 -0.03460 0.16509 1.17432 0.81397 0.75394 0.39416 0.91676 0.88544 0.82034 -0.08500 -0.13856 0.15457 1.17427 0.81410 0.73638 0.58055 0.88204 0.92013 0.84589 0.10892 0.24019 0.27457 1.17428 0.81419 0.72630 0.67793 0.84750 0.95123 0.85288 0.07444 0.28004 0.12324 1.17421 0.81439 0.73216 0.72464 0.95432 0.80127 0.94748 0.20877 0.10792 0.20304 1.17433 0.81412 0.74586 0.53365 0.90053 0.92034 0.81192 0.05600 0.17847 0.23670 1.17438 0.81407 0.74936 0.55956 0.89775 0.92156 0.79423 0.08125 0.20209 0.23038 1.17441 0.81416 0.75296 0.53263 0.90723 0.89942 0.79529 0.08423 0.03434 0.23542 1.17440 0.81418 0.75198 0.52424 0.91710 0.89353 0.79730 0.14791 0.01753 0.21412 1.17428 0.81430 0.73367 0.65028 0.80325 0.96081 0.89631 0.04415 0.22512 0.12745 1.17457 0.81393 0.76166 0.27449 0.85965 0.78819 0.88016 0.07853 0.16413 0.01918 1.17453 0.81410 0.74155 0.55171 0.85409 0.80561 0.89161 0.20433 0.24810 0.18901 0.51400 0.22546 0.51249 0.26414 0.51186 0.26736 0.51093 0.26107 0.50281 0.20418 0.51114 0.25851 0.51571 0.25200 0.51630 0.24771 0.50015 0.22306 0.51636 0.26486 0.51649 0.26472 0.50887 0.25104 0.50681 0.27883 0.49855 0.22525 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.217842 -0.308038 0.392185 0.219266 0.310061 -0.577070 -0.522032 -0.668190 -0.371926 -0.424616 -0.230088 -0.252290 -0.429611 0.185495 -0.474651 0.260539 0.223366 0.220782 0.228005 0.293013 0.230355 0.232290 0.235981 0.276794 0.218780 0.218786 0.240092 0.214363 0.276201 0.00000 7.98657934e-01 2.06701164e-01 2.76354882e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0300 0.5254 0.7024 2.2114 -86.3884 -81.8638 -87.7853 -1.6524 2.7743 -2.6137 -1.0425 3.4821 -2.4395 -1.6524 2.7743 -2.6137 -3.1141 -9.8044 -15.1626 -16.2567 -9.3192 -35.7462 30.9598 1.0213 1.1629 5.0933 -4935.6327 -622.9086 -419.2054 -39.9588 -145.5390 -94.0963 56.5971 -65.0746 76.8138 -975.7914 -822.9043 -176.0771 -19.3683 10.4971 -30.4548 0 -612.3693276 5.371E-9 4.023E-5 -0.7751043,2.5888211,-1.8137168,-1.2284974,2.0626567,-1.9432192 C01 [X(C13H14N2)] 0.7986579 0.2067012 0.2763549 @ -0.000153284 -0.000017984 0.000034745 0.000123879 -0.000010631 0.000035640 0.000072754 -0.000064782 -0.000037285 0.000103712 -0.000053265 -0.000015786 -0.000015271 0.000071020 0.000016168 -0.000014919 -0.000001228 0.000006651 -0.000003654 0.000065122 -0.000004302 0.000056457 0.000108008 -0.000101784 -0.000033963 0.000016097 -0.000017915 -0.000007808 -0.000020751 0.000029407 0.000012745 -0.000001163 0.000003551 -0.000008988 0.000006048 -0.000009752 -0.000160999 0.000012928 -0.000029022 0.000018563 0.000003161 -0.000004728 0.000007486 0.000025660 -0.000002269 0.000004411 -0.000002881 -0.000006995 -0.000010728 -0.000029293 0.000001004 0.000003088 -0.000017153 0.000008256 0.000001043 0.000003500 0.000014389 -0.000012977 -0.000018481 0.000034766 -0.000025649 -0.000023303 0.000030362 -0.000002571 -0.000003800 -0.000001522 0.000002980 0.000001769 -0.000002847 -0.000002967 -0.000015983 0.000015686 -0.000000287 0.000002852 0.000003853 0.000005129 -0.000007860 -0.000000260 0.000022291 -0.000004232 -0.000007263 0.000018977 -0.000006722 0.000010143 0.000000547 -0.000016654 -0.000002889 184.15249999999997 AuxInfo=1/0/N:15,8,14,12,11,10,9,13,6,7,5,3,4,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3/rA:29NNC3C3C3C3CCC3C3C3C3CC2C2HHHHHHHHHHHHHH/rB:;s1;s1;s4;s3s5;s2s3;s1;s4;s5;s9;s10s11;s2;s13;s14;s6;s7;s7;s8;s8;s8;s9;s10;s2;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000129705 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:15,8,14,12,11,10,9,13,6,7,5,3,4,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3/rA:29NNC3C3C3C3CCC3C3C3C3CC2C2HHHHHHHHHHHHHH/rB:;s1;s1;s4;s3s5;s2s3;s1;s4;s5;s9;s10s11;s2;s13;s14;s6;s7;s7;s8;s8;s8;s9;s10;s2;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18430.inp" -scrdir="/scratch/" chk=000129705-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000134 0.000039 0.014268 0.004249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.617190e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 883.3284213109 178 416 178 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:15,8,14,12,11,10,9,13,6,7,5,3,4,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3/rA:29NNC3C3C3C3CCC3C3C3C3CC2C2HHHHHHHHHHHHHH/rB:;s1;s1;s4;s3s5;s2s3;s1;s4;s5;s9;s10s11;s2;s13;s14;s6;s7;s7;s8;s8;s8;s9;s10;s2;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.121997 0.000000 1.411719 2.478740 0.000000 1.401583 4.368830 2.284496 0.000000 2.299912 4.627161 2.295474 1.442837 0.000000 2.289488 3.622658 1.397908 2.317102 1.445355 0.000000 2.555299 1.488550 1.503301 3.720989 3.768655 2.612431 0.000000 1.466404 3.227484 2.566925 2.546201 3.721331 3.708999 3.085514 0.000000 2.550855 5.570678 3.671140 1.413348 2.499672 3.670663 5.053015 3.156535 0.000000 3.633367 5.997541 3.701245 2.467518 1.419913 2.639829 5.147886 4.977264 2.884692 0.000000 3.767869 6.724218 4.646936 2.414094 2.832540 4.245773 6.119634 4.550656 1.410006 2.468438 0.000000 4.185446 6.904308 4.659861 2.803523 2.436788 3.849472 6.159608 5.295681 2.472110 1.408444 1.426960 0.000000 4.524328 1.485015 3.814869 5.816504 6.031548 4.904217 2.482677 4.430688 7.015021 7.397769 8.192218 8.357900 0.000000 5.443898 2.453957 4.931257 6.700400 7.018322 6.004959 3.789854 5.162617 7.780752 8.349702 8.975419 9.225543 1.473488 0.000000 6.386048 3.548003 5.991225 7.592699 7.966903 7.035037 4.959166 6.003855 8.577853 9.257882 9.765991 10.069092 2.705895 1.232538 0.000000 3.337667 4.017354 2.213145 3.376323 2.274569 1.089137 2.974526 4.709859 4.684804 3.096222 5.096016 4.457019 5.108822 6.246229 7.290810 0.000000 2.858616 2.103145 2.161392 4.107761 4.351255 3.335156 1.110859 3.030268 5.335284 5.733480 6.483415 6.650425 2.708004 4.077933 5.272348 3.754287 0.000000 3.437790 2.181107 2.126801 4.397587 4.089740 2.712762 1.116008 4.162705 5.792483 5.349857 6.708279 6.524881 2.767003 4.131994 5.317115 2.639945 1.783732 0.000000 2.137301 3.977691 3.169853 3.019721 4.208758 4.256484 3.602780 1.107014 3.439374 5.394451 4.801881 5.622471 5.016981 5.850359 6.734122 5.239134 3.221305 4.629182 0.000000 2.096881 2.423034 2.688294 3.396121 4.364810 4.018165 2.659897 1.102358 4.172317 5.710643 5.544379 6.186395 3.463793 4.119451 4.961740 4.888561 2.581013 3.774936 1.811947 0.000000 2.113431 3.910032 3.370754 2.758354 4.087990 4.347848 4.017120 1.104332 2.940424 5.183446 4.322044 5.263332 5.127211 5.617739 6.286866 5.389918 4.085094 5.088539 1.795082 1.786491 0.000000 2.894011 5.800264 4.221419 2.197259 3.498515 4.511737 5.442636 2.959524 1.095419 3.980059 2.182889 3.466157 7.185500 7.848535 8.575696 5.573213 5.589414 6.315755 3.110162 4.010010 2.478398 0.000000 4.490034 6.505826 4.268191 3.468524 2.190128 2.985818 5.597663 5.901163 3.980583 1.095929 3.462594 2.180029 7.831560 8.816347 9.739172 3.052339 6.246391 5.587618 6.331042 6.544791 6.180848 5.075920 0.000000 3.310785 1.029291 2.657960 4.353377 4.481653 3.535304 2.099038 3.626493 5.533731 5.756776 6.580215 6.674990 2.098781 2.642765 3.536057 3.867918 2.978792 2.577179 4.542493 2.960514 4.109213 5.844428 6.210533 0.000000 4.696998 7.675204 5.683451 3.412184 3.928258 5.339885 7.132940 5.277571 2.169584 3.451470 1.095928 2.184023 9.139385 9.861041 10.598468 6.188913 7.445583 7.767935 5.443146 6.307403 4.893297 2.507509 4.355078 7.532680 0.000000 5.280459 7.951129 5.703014 3.899106 3.432993 4.786313 7.194162 6.379829 3.452924 2.172460 2.181610 1.095829 9.399424 10.258043 11.084565 5.256397 7.700507 7.490885 6.679274 7.278585 6.304080 4.355948 2.509946 7.678014 2.497436 0.000000 4.703432 2.110437 4.124946 6.071389 6.414623 5.330744 2.732628 4.390476 7.218700 7.818903 8.465454 8.725990 1.108944 2.114244 3.245894 5.607512 2.484625 3.113699 4.749240 3.402194 5.175686 7.293225 8.311396 2.983986 9.382221 9.792387 0.000000 5.122214 2.177777 4.150644 6.327273 6.300155 5.018254 2.753796 5.270074 7.621320 7.607032 8.703197 8.697809 1.119447 2.114328 3.231740 4.981596 3.068093 2.566074 5.829897 4.396190 6.034414 7.917765 7.893370 2.583898 9.705106 9.697888 1.782188 0.000000 7.275617 4.558680 6.960318 8.437856 8.849384 7.979177 5.998521 6.830690 9.346489 10.104174 10.521359 10.862831 3.780648 2.307281 1.074758 8.244096 6.324406 6.365598 7.580190 5.806828 6.991406 9.292490 10.594260 4.448325 11.308083 11.860402 4.277713 4.260259 0.000000 C13H14N2 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 0 184.15249999999997 AuxInfo=1/0/N:15,8,14,12,11,10,9,13,6,7,5,3,4,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3/rA:29NNC3C3C3C3CCC3C3C3C3CC2C2HHHHHHHHHHHHHH/rB:;s1;s1;s4;s3s5;s2s3;s1;s4;s5;s9;s10s11;s2;s13;s14;s6;s7;s7;s8;s8;s8;s9;s10;s2;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6319368 0.2561807 0.2395073 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6343 LenP2D= 21258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.89D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -612.140177919843 -612.197058879374 -0.056880959531 -612.307816630331 -0.110757750957 -611.936320439791 0.371496190540 -612.330713569484 -0.394393129693 -612.368177509772 -0.037463940288 -612.369219791357 -0.001042281585 -612.369343909082 -0.000124117725 -612.369346590446 -0.000002681364 -612.369349446828 -0.000002856382 -612.369340118138 0.000009328689 -612.369340241616 -0.000000123477 -612.369340226584 0.000000015032 -612.369340320588 -0.000000094004 -612.369340325801 -0.000000005213 -612.369340326061 -0.000000000259 -612.369340326127 -0.000000000066 -612.369340326124 0.000000000003 -612.369340326 18 6.091468570451e+02 -3.188998168021e+03 1.084153549339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782562. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.36D-15 1.11D-09 XBig12= 4.44D+02 1.04D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.36D-15 1.11D-09 XBig12= 1.40D+02 2.35D+00. 87 vectors produced by pass 2 Test12= 7.36D-15 1.11D-09 XBig12= 7.10D-01 9.18D-02. 87 vectors produced by pass 3 Test12= 7.36D-15 1.11D-09 XBig12= 2.04D-04 1.13D-03. 56 vectors produced by pass 4 Test12= 7.36D-15 1.11D-09 XBig12= 3.69D-08 2.07D-05. 7 vectors produced by pass 5 Test12= 7.36D-15 1.11D-09 XBig12= 4.22D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 7.36D-15 1.11D-09 XBig12= 1.05D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 414 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.530 -3.372 141.730 10.346 2.059 96.942 383.261 -12.352 287.810 29.222 4.243 170.723 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1360.900S Wed Jul 5 06:51:51 2017 -14.03980 -13.99827 -9.95841 -9.94098 -9.93470 -9.92600 -9.92563 -9.92120 -9.91004 -9.89747 -9.89634 -9.89345 -9.89344 -9.88932 -9.88644 -0.89775 -0.83918 -0.75807 -0.72545 -0.70794 -0.67343 -0.66261 -0.63125 -0.61675 -0.59512 -0.53921 -0.52449 -0.50415 -0.48800 -0.46239 -0.45263 -0.43060 -0.42776 -0.41726 -0.40332 -0.39575 -0.38820 -0.37899 -0.36722 -0.36187 -0.36091 -0.34509 -0.33674 -0.33082 -0.30490 -0.28802 -0.27864 -0.24997 -0.24379 -0.23728 -0.19097 -0.18666 -0.17323 -0.04088 -0.00905 -0.00273 0.00602 0.02916 0.07152 0.08529 0.08799 0.09348 0.09778 0.10822 0.11767 0.12226 0.13130 0.13687 0.13776 0.14076 0.15009 0.15679 0.16153 0.17557 0.18338 0.18643 0.19138 0.19397 0.21246 0.21535 0.21975 0.23297 0.24206 0.24644 0.25586 0.26573 0.27116 0.27517 0.28338 0.29024 0.29654 0.30076 0.31345 0.32742 0.33260 0.33544 0.35301 0.35983 0.36500 0.37032 0.38041 0.38750 0.39110 0.39714 0.40748 0.41232 0.41419 0.42028 0.43452 0.44248 0.44837 0.45006 0.47195 0.49147 0.49681 0.51747 0.52195 0.53027 0.55605 0.59243 0.61062 0.62177 0.62965 0.64403 0.66745 0.68545 0.70957 0.72425 0.73616 0.75060 0.76301 0.78709 0.84229 0.86091 0.87331 0.90199 0.92417 0.93293 0.93734 0.95916 0.98316 0.98494 0.99190 1.00774 1.02833 1.04222 1.06748 1.09465 1.11132 1.12158 1.12743 1.15306 1.18427 1.18633 1.23335 1.24194 1.30251 1.30813 1.33903 1.35902 1.46263 1.52481 1.52894 22.31991 22.38839 22.47882 22.54807 22.56822 22.58869 22.59366 22.64607 22.67345 22.69088 22.74742 22.75528 22.79547 31.48862 31.54305 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.217731 -0.308036 0.392034 0.219267 0.309849 -0.577090 -0.521882 -0.668263 -0.371646 -0.424489 -0.230090 -0.252358 -0.429696 0.185512 -0.474665 0.260520 0.223359 0.220749 0.228018 0.293040 0.230362 0.232203 0.235954 0.276800 0.218776 0.218817 0.240113 0.214375 0.276196 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 N N C C C C C C C C C C C C C -0.217731 -0.031237 0.392034 0.219267 0.309849 -0.316570 -0.077774 0.083157 -0.139443 -0.188535 -0.011314 -0.033541 0.024792 0.185512 -0.198468 0.00000 -8.08413555e-01 4.09485985e-02 -3.19104019e-01 2.28530100e+02 -3.37238652e+00 1.41729692e+02 1.03463434e+01 2.05915111e+00 9.69423329e+01 -0.0008 0.0004 0.0004 2.4780 4.0921 8.5980 33.0595 44.3581 80.6752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0582 44.3549 80.6616 116.3371 127.7578 141.5165 180.3850 202.7162 251.7944 268.1353 270.5717 290.6863 324.2222 340.8771 435.9461 495.7504 525.9436 529.5438 565.3970 577.4982 628.7925 633.9425 663.3461 690.0718 702.4733 718.7329 742.2422 756.8775 801.4271 840.2232 852.8591 896.4563 930.7333 941.9562 958.2611 969.7197 976.5745 1011.2185 1065.6381 1095.4086 1107.2356 1123.7362 1135.9559 1148.6403 1160.4325 1172.1517 1197.9075 1238.6394 1248.7205 1304.3577 1320.7095 1340.0354 1372.8693 1393.5299 1414.8137 1436.8016 1439.7753 1467.3817 1474.9353 1478.9689 1480.3798 1490.0155 1501.3164 1556.8275 1584.5624 1626.5890 2148.6440 2856.3794 2894.9326 2966.7354 2969.6925 2986.2809 3058.5035 3091.4003 3122.5832 3131.7872 3145.1524 3161.6273 3210.7474 3426.2582 3450.1989 4.3872 5.1155 2.7311 3.0594 2.6285 2.1223 1.5203 4.3803 3.5209 3.9146 4.3989 2.3643 3.1337 5.0076 3.0463 4.2942 5.2059 4.2183 5.2802 3.5883 3.8396 1.2491 1.2699 1.3283 4.2434 4.7292 1.3023 2.9994 1.4725 3.3284 1.5545 4.5346 1.3858 1.8095 2.5929 1.3006 2.1528 2.1165 2.3462 2.4229 4.6889 1.3015 1.5151 1.5128 1.4020 1.2481 1.3076 1.3716 1.8728 1.3069 1.6943 3.2153 1.5507 3.0460 3.1655 1.6611 1.1737 1.8704 1.2340 2.3838 1.2329 1.1759 1.0575 6.8146 6.5569 7.4178 6.0214 1.0709 1.0677 1.0850 1.0410 1.0851 1.0988 1.1016 1.0845 1.0889 1.0953 1.1002 1.0978 1.1600 1.0755 0.0028 0.0059 0.0105 0.0244 0.0253 0.0250 0.0291 0.1061 0.1315 0.1658 0.1897 0.1177 0.1941 0.3428 0.3411 0.6218 0.8484 0.6969 0.9945 0.7051 0.8944 0.2958 0.3292 0.3727 1.2338 1.4394 0.4227 1.0123 0.5572 1.3844 0.6662 2.1471 0.7073 0.9459 1.4028 0.7206 1.2097 1.2751 1.5698 1.7129 3.3869 0.9683 1.1519 1.1760 1.1123 1.0103 1.1055 1.2398 1.7205 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