Gaussian 09 GINC-KIMIK2034 CBGUSER 000227094 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.12249999999995 0 1 AuxInfo=1/0/N:9,10,14,11,13,6,8,7,12,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:26ONN2N2N2CC3C3CCC3C3C3CHHHHHHHHHHHH/rB:;s2;;;s2;s2s4;s7;s6;s6;s3s8;s1s5s8;s4s5;s1;s6;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27235.inp" -scrdir="/scratch/" chk=000227094.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000227094 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 (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 1 1 2 2 2 3 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 13 14 14 14 12 14 3 6 7 11 7 13 12 13 9 10 15 8 11 12 16 17 18 19 20 21 22 23 24 25 26 1.3721 1.4219 1.346 1.4439 1.3633 1.3377 1.3425 1.3506 1.3546 1.3544 1.5299 1.5298 1.0972 1.3837 1.4074 1.3909 1.0956 1.0951 1.0956 1.0956 1.0951 1.0956 1.0809 1.0847 1.0951 1.0951 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 6 2 7 12 2 2 2 9 9 10 2 2 4 7 7 11 6 6 6 16 16 17 6 6 6 19 19 20 3 3 8 1 1 5 4 4 5 1 1 1 24 24 25 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 6 7 7 11 13 13 9 10 15 10 15 15 4 8 8 11 12 12 16 17 18 17 18 18 19 20 21 20 21 21 8 22 22 5 8 8 5 23 23 24 25 26 25 26 26 116.674 119.5458 113.5726 126.8816 103.4573 110.6092 117.4625 111.9671 111.9693 106.8924 111.6331 107.0034 107.0006 126.9716 106.0232 127.0053 104.2384 117.0418 138.7198 111.5703 110.6894 110.8862 107.8792 107.6845 107.9827 110.8834 110.6945 111.5749 107.9783 107.676 107.8848 112.7085 118.6862 128.6052 118.3527 122.5526 119.0948 128.7864 115.6759 115.5377 110.9517 110.9629 107.9894 110.77 108.0132 108.0185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 6 7 3 3 3 7 7 7 3 3 6 6 2 2 13 13 7 7 13 13 12 12 2 2 2 10 10 10 15 15 15 2 2 2 9 9 9 15 15 15 2 2 4 4 7 7 12 12 7 7 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 14 14 14 3 3 6 6 6 6 6 6 7 7 7 7 11 11 7 7 13 13 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 5 8 24 25 26 11 11 9 10 15 9 10 15 4 8 4 8 8 22 2 8 5 23 1 8 4 23 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 12 11 12 3 22 3 22 1 5 1 5 -0.0051 179.9996 61.7983 -61.7978 179.9938 -179.9923 -0.01 63.1075 -63.1464 179.9816 -116.8722 116.8738 0.0018 -179.9787 -0.0024 0.0021 179.9784 0.0188 -179.9939 179.987 0.0155 -0.015 -179.9978 179.9906 -0.0139 0.0153 179.9982 -65.2151 174.6401 54.8164 61.2217 -58.9232 -178.7468 177.9776 57.8328 -61.9908 -54.8188 -174.6384 65.2032 178.7456 58.9261 -61.2324 61.988 -57.8316 -177.99 0.0131 -179.9929 179.9894 -0.0165 -0.0206 179.9937 179.9874 0.0016 -179.9902 0.0146 0.0012 -179.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5455 LenP2D= 18697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.31D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00357 0.00371 0.01111 0.01402 0.01636 0.02061 0.02098 0.02131 0.02200 0.02211 0.02236 0.02264 0.02290 0.02321 0.02360 0.03897 0.04594 0.05581 0.05587 0.05697 0.05702 0.06358 0.10288 0.10831 0.13223 0.15880 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16025 0.16057 0.16176 0.16955 0.17899 0.22190 0.24199 0.24453 0.24784 0.25000 0.25253 0.26137 0.29254 0.29438 0.29926 0.33817 0.34046 0.34175 0.34177 0.34180 0.34230 0.34235 0.34254 0.34283 0.34586 0.34996 0.35576 0.36079 0.39906 0.42188 0.44077 0.45726 0.49562 0.50562 0.51197 0.52513 0.53398 0.55337 0.56575 0.58950 RFO step: Lambda=-1.21614803D-06. 1 2 0.00057688 0.00000034 0.00000031 0.00000020 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 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 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 2.59684 2.80187 2.64861 2.80309 2.60965 2.57235 2.58990 2.56285 2.56248 2.60606 2.91718 2.91719 2.08954 2.71572 2.70465 2.69059 2.08514 2.08692 2.08627 2.08626 2.08692 2.08514 2.05483 2.06697 2.08340 2.08340 2.07664 2.04145 2.10804 1.94346 2.23169 1.84949 1.96874 2.06097 1.92235 1.92235 1.81883 1.96112 1.91699 1.91699 2.22744 1.85903 2.19671 1.83645 2.00405 2.44269 1.92316 1.91668 1.93907 1.89743 1.89490 1.89177 1.93907 1.91668 1.92316 1.89178 1.89490 1.89743 1.93636 2.09057 2.25626 2.10153 2.06918 2.11247 2.22344 2.03796 2.02179 1.92608 1.92608 1.81852 1.90158 1.94540 1.94540 0.00000 -3.14159 1.05133 -1.05135 3.14159 3.14158 0.00001 1.08631 -1.08639 3.14155 -2.05530 2.05519 -0.00006 3.14159 0.00000 0.00001 -3.14158 -0.00001 3.14159 -3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00001 -3.14159 -1.08308 3.11046 1.01777 1.06712 -1.02253 -3.11521 -3.07665 1.11688 -0.97580 -1.01770 -3.11038 1.08316 3.11529 1.02261 -1.06704 0.97587 -1.11681 3.07673 -0.00001 -3.14159 -3.14159 0.00001 0.00001 -3.14159 3.14159 -0.00002 3.14158 -0.00001 0.00001 -3.14158 0.00007 0.00016 -0.00008 -0.00012 -0.00013 0.00012 0.00007 -0.00016 -0.00020 0.00010 -0.00007 -0.00007 0.00001 -0.00007 0.00013 0.00000 0.00005 0.00002 0.00003 0.00003 0.00002 0.00005 -0.00001 -0.00004 -0.00003 -0.00003 0.00013 -0.00023 -0.00003 -0.00009 0.00012 0.00013 -0.00003 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00014 -0.00015 -0.00002 0.00018 -0.00016 0.00007 0.00006 -0.00001 -0.00006 -0.00004 -0.00003 -0.00001 0.00006 0.00007 -0.00003 -0.00004 -0.00006 -0.00017 0.00009 0.00008 -0.00008 0.00014 -0.00006 0.00014 -0.00002 -0.00012 -0.00005 -0.00005 -0.00001 0.00017 -0.00004 -0.00004 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 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 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00020 0.00009 0.00015 -0.00009 -0.00001 -0.00003 -0.00008 -0.00009 0.00004 -0.00003 -0.00003 0.00000 0.00001 -0.00010 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00009 0.00003 -0.00008 0.00005 0.00001 -0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00001 0.00006 0.00006 -0.00010 0.00007 0.00003 -0.00002 -0.00003 0.00005 -0.00008 0.00002 -0.00002 0.00003 0.00004 0.00002 -0.00002 0.00002 -0.00008 0.00002 0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00005 0.00002 0.00006 -0.00003 -0.00003 -0.00011 -0.00011 -0.00005 0.00000 0.00013 0.00013 0.00000 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 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 0.00035 0.00036 0.00033 0.00026 0.00027 0.00024 0.00038 0.00038 0.00036 -0.00033 -0.00036 -0.00035 -0.00024 -0.00026 -0.00026 -0.00036 -0.00038 -0.00037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00044 -0.00020 -0.00039 -0.00035 0.00021 0.00020 -0.00028 -0.00033 0.00018 -0.00022 -0.00023 0.00000 -0.00027 0.00035 0.00000 0.00014 0.00002 0.00009 0.00009 0.00002 0.00014 -0.00004 -0.00008 -0.00012 -0.00012 0.00036 -0.00092 -0.00019 -0.00030 0.00050 0.00042 -0.00003 -0.00025 0.00023 0.00023 0.00039 0.00030 -0.00057 -0.00057 0.00019 0.00038 -0.00057 -0.00002 0.00068 -0.00067 0.00051 0.00035 -0.00001 -0.00043 -0.00028 -0.00018 0.00000 0.00035 0.00051 -0.00018 -0.00028 -0.00042 -0.00049 0.00026 0.00022 -0.00029 0.00055 -0.00026 0.00043 0.00019 -0.00061 -0.00016 -0.00016 -0.00028 0.00142 -0.00046 -0.00046 0.00000 -0.00001 0.00079 -0.00078 0.00000 -0.00001 -0.00001 0.00035 -0.00034 0.00001 0.00036 -0.00034 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00063 -0.00065 -0.00064 0.00004 0.00002 0.00003 -0.00091 -0.00092 -0.00092 0.00060 0.00061 0.00059 -0.00007 -0.00007 -0.00008 0.00087 0.00088 0.00086 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00019 0.00064 -0.00011 -0.00023 -0.00044 0.00020 0.00017 -0.00036 -0.00041 0.00022 -0.00025 -0.00026 -0.00001 -0.00027 0.00025 0.00001 0.00012 0.00002 0.00006 0.00007 0.00002 0.00012 -0.00003 -0.00010 -0.00014 -0.00014 0.00032 -0.00101 -0.00016 -0.00038 0.00055 0.00043 -0.00008 -0.00029 0.00019 0.00019 0.00036 0.00029 -0.00051 -0.00051 0.00009 0.00046 -0.00054 -0.00004 0.00066 -0.00062 0.00043 0.00037 -0.00003 -0.00040 -0.00023 -0.00016 -0.00003 0.00037 0.00043 -0.00016 -0.00024 -0.00040 -0.00047 0.00025 0.00022 -0.00026 0.00050 -0.00024 0.00049 0.00016 -0.00065 -0.00027 -0.00027 -0.00032 0.00142 -0.00033 -0.00033 0.00000 -0.00001 0.00071 -0.00071 0.00000 -0.00001 -0.00001 0.00032 -0.00031 0.00001 0.00032 -0.00030 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00028 -0.00029 -0.00031 0.00030 0.00029 0.00027 -0.00053 -0.00054 -0.00056 0.00027 0.00025 0.00024 -0.00031 -0.00033 -0.00034 0.00052 0.00050 0.00049 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 2.59704 2.80251 2.64850 2.80286 2.60921 2.57254 2.59007 2.56248 2.56207 2.60628 2.91693 2.91693 2.08953 2.71545 2.70490 2.69060 2.08526 2.08694 2.08633 2.08633 2.08694 2.08526 2.05481 2.06687 2.08326 2.08326 2.07695 2.04044 2.10787 1.94307 2.23224 1.84992 1.96866 2.06068 1.92253 1.92253 1.81919 1.96141 1.91648 1.91647 2.22753 1.85949 2.19617 1.83641 2.00470 2.44207 1.92359 1.91704 1.93905 1.89703 1.89466 1.89161 1.93904 1.91704 1.92359 1.89161 1.89466 1.89703 1.93589 2.09082 2.25648 2.10127 2.06969 2.11223 2.22393 2.03812 2.02114 1.92581 1.92581 1.81820 1.90300 1.94507 1.94507 0.00000 -3.14159 1.05204 -1.05206 3.14159 3.14158 0.00000 1.08663 -1.08669 3.14156 -2.05498 2.05489 -0.00005 -3.14159 0.00000 0.00001 -3.14158 0.00001 -3.14159 3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -1.08336 3.11017 1.01746 1.06742 -1.02224 -3.11494 -3.07718 1.11635 -0.97636 -1.01743 -3.11013 1.08339 3.11498 1.02228 -1.06739 0.97639 -1.11631 3.07721 0.00001 -3.14158 -3.14159 0.00001 -0.00001 3.14159 3.14158 -0.00001 3.14159 -0.00001 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000069 0.002368 0.000577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.276019e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 13 14 14 14 12 14 3 6 7 11 7 13 12 13 9 10 15 8 11 12 16 17 18 19 20 21 22 23 24 25 26 1.3742 1.4827 1.4016 1.4833 1.381 1.3612 1.3705 1.3562 1.356 1.3791 1.5437 1.5437 1.1057 1.4371 1.4312 1.4238 1.1034 1.1044 1.104 1.104 1.1044 1.1034 1.0874 1.0938 1.1025 1.1025 1.0989 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 12 3 3 6 2 7 12 2 2 2 9 9 10 2 2 4 7 7 11 6 6 6 16 16 17 6 6 6 19 19 20 3 3 8 1 1 5 4 4 5 1 1 1 24 24 25 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 6 7 7 11 13 13 9 10 15 10 15 15 4 8 8 11 12 12 16 17 18 17 18 18 19 20 21 20 21 21 8 22 22 5 8 8 5 23 23 24 25 26 25 26 26 116.9666 120.7815 111.3518 127.8667 105.9677 112.8003 118.0846 110.1423 110.1423 104.2115 112.364 109.8354 109.8352 127.6232 106.5147 125.8621 105.2207 114.8233 139.956 110.1889 109.8174 111.1006 108.7147 108.5695 108.3907 111.1005 109.8175 110.1888 108.3908 108.5698 108.7145 110.945 119.7808 129.2742 120.4087 118.5555 121.0358 127.3939 116.7664 115.8398 110.3562 110.3563 104.1937 108.9524 111.4633 111.4632 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0002|-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 14 14 12 12 12 6 7 3 3 3 7 7 7 3 3 6 6 2 2 13 13 7 7 13 13 12 12 2 2 2 10 10 10 15 15 15 2 2 2 9 9 9 15 15 15 2 2 4 4 7 7 12 12 7 7 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 12 12 14 14 14 3 3 6 6 6 6 6 6 7 7 7 7 11 11 7 7 13 13 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 5 8 24 25 26 11 11 9 10 15 9 10 15 4 8 4 8 8 22 2 8 5 23 1 8 4 23 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 12 11 12 3 22 3 22 1 5 1 0.0003 -179.9996 60.2368 -60.2377 179.9996 179.9996 0.0004 62.2408 -62.2454 179.9978 -117.7601 117.7536 -0.0032 -180.0004 0.0 0.0005 -179.9991 -0.0006 -180.0001 180.0003 -0.0003 -0.0004 179.9998 -179.9998 0.0 0.0005 -179.9997 -62.0556 178.216 58.3141 61.1417 -58.5867 -178.4885 -176.2789 63.9927 -55.9091 -58.3097 -178.2116 62.0603 178.4929 58.591 -61.1371 55.9135 -63.9884 176.2834 -0.0004 -179.9997 -180.0 0.0007 0.0007 180.0001 179.9997 -0.0009 179.9993 -0.0006 0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.12249999999995 AuxInfo=1/0/N:9,10,14,11,13,6,8,7,12,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:26ONN2N2N2CC3C3CCC3C3C3CHHHHHHHHHHHH/rB:;s2;;;s2;s2s4;s7;s6;s6;s3s8;s1s5s8;s4s5;s1;s6;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.616435 0.000000 4.464009 1.345968 0.000000 4.200543 2.421264 3.557728 0.000000 2.341556 4.022450 4.571486 2.439336 0.000000 6.024486 1.443888 2.411042 3.038414 5.144100 0.000000 3.649061 1.363307 2.266689 1.342530 2.679142 2.511218 0.000000 2.423037 2.194261 2.285554 2.439962 2.366829 3.605060 1.383745 0.000000 6.847945 2.465380 3.010511 4.097200 6.112084 1.529906 3.554533 4.491298 0.000000 6.848304 2.465302 3.010808 4.097160 6.112375 1.529776 3.554471 4.491536 2.531100 0.000000 3.195007 2.106902 1.337682 3.518059 3.757166 3.485996 2.203074 1.407405 4.165180 4.165420 0.000000 1.372101 3.496008 3.666728 2.829082 1.354587 4.835702 2.366319 1.390916 5.738989 5.739284 2.618711 0.000000 3.567318 3.535060 4.443859 1.350618 1.354402 4.357862 2.214284 2.655570 5.368480 5.368575 4.010779 2.315487 0.000000 1.421900 5.856761 5.841903 4.975914 2.654860 7.213411 4.737558 3.685002 8.067030 8.067404 4.602020 2.378258 4.009174 0.000000 6.230279 2.051681 3.289318 2.577342 4.940823 1.097218 2.581239 3.900268 2.127502 2.127351 4.147268 4.929473 3.923599 7.276275 0.000000 6.993889 2.793222 2.822132 4.834027 6.615563 2.184805 4.035141 4.704680 1.095588 2.810433 4.050867 6.031589 6.049262 8.299537 3.058473 0.000000 7.870583 3.407428 4.033282 4.778555 6.966798 2.173378 4.443345 5.495007 1.095061 2.778826 5.223559 6.710595 6.088831 9.055542 2.452134 1.770914 0.000000 6.589572 2.704793 3.301329 3.920457 5.793636 2.176237 3.487632 4.374793 1.095572 3.486092 4.218513 5.493158 5.074945 7.734442 2.482655 1.769133 1.772065 0.000000 6.590230 2.704688 3.301813 3.920395 5.794175 2.176087 3.487540 4.375230 3.486096 1.095572 4.218940 5.493702 5.075127 7.735128 2.482435 3.818537 3.780409 4.327200 0.000000 7.870905 3.407390 4.033521 4.778535 6.967065 2.173321 4.443308 5.495213 2.778889 1.095053 5.223762 6.710857 6.088926 9.055884 2.452036 3.155351 2.577100 3.780475 1.772008 0.000000 6.994166 2.793120 2.822421 4.833947 6.615767 2.184747 4.035031 4.704844 2.810553 1.095588 4.051056 6.031800 6.049289 8.299823 3.058391 2.646500 3.155443 3.818634 1.769037 1.770970 0.000000 3.249989 3.130933 2.084630 4.551423 4.419503 4.440072 3.262650 2.246628 4.979707 4.980019 1.080854 3.127918 4.900794 4.658832 5.182512 4.674233 6.044967 5.037341 5.037890 6.045234 4.674507 0.000000 4.408016 4.452424 5.463044 2.066439 2.068229 5.071136 3.201574 3.739929 6.055784 6.055899 5.092148 3.277431 1.084671 4.574533 4.444332 6.842341 6.653382 5.722425 5.722640 6.653499 6.842393 5.984333 0.000000 2.081947 6.097780 6.210968 4.980233 2.641431 7.391491 4.913721 4.016854 8.128558 8.404862 5.041916 2.695572 3.915738 1.095058 7.361594 8.434022 9.090026 7.660544 8.154395 9.342371 8.712502 5.199746 4.340188 0.000000 2.082141 6.097984 6.211264 4.980354 2.641640 7.391769 4.913838 4.017063 8.404821 8.129247 5.042138 2.695773 3.915823 1.095132 7.361862 8.712528 9.342383 8.154038 7.661528 9.090709 8.434599 5.199980 4.340281 1.802500 0.000000 2.044348 6.659163 6.465368 6.002857 3.736125 8.059862 5.641268 4.464954 8.864331 8.864770 5.158846 3.283489 5.089781 1.093962 8.212480 8.996733 9.887711 8.541051 8.541849 9.888112 8.997087 4.993490 5.667782 1.771103 1.771222 0.000000 1.7258612 0.4187364 0.3643773 -10.01895 -9.97708 -9.96968 -9.94772 -9.94431 -9.93051 -9.92572 -9.88505 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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 -18.81684 -14.07577 -14.03764 -14.01345 -14.00892 -10.01895 -9.97708 -9.96968 -9.94772 -9.94431 -9.93051 -9.92572 -9.88505 -9.88504 -1.01704 -1.00822 -0.92319 -0.83747 -0.79739 -0.75554 -0.70707 -0.67436 -0.62690 -0.61820 -0.60439 -0.58396 -0.53053 -0.50559 -0.48609 -0.47015 -0.45025 -0.43518 -0.42993 -0.41273 -0.40296 -0.39339 -0.38313 -0.37843 -0.35382 -0.34190 -0.33998 -0.32578 -0.30959 -0.30550 -0.30153 -0.26840 -0.26434 -0.24608 -0.24591 -0.22419 -0.21404 -0.08110 -0.04217 -0.00438 0.05424 0.09059 0.09565 0.10194 0.11210 0.11275 0.12084 0.12968 0.13647 0.14318 0.15238 0.16205 0.16612 0.17442 0.17864 0.17877 0.18246 0.19089 0.19986 0.21010 0.21652 0.22030 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13226 0.85941 0.94533 0.87222 0.98171 1.19781 1.28064 0.11568 0.37913 0.45630 1.15917 0.83092 0.83700 0.68779 1.01331 0.93925 1.14552 0.12147 0.00527 0.40451 1.15998 0.83007 0.90873 0.81095 1.08457 0.88660 0.88519 0.13071 0.01941 0.28032 1.15973 0.83030 0.88844 0.73905 1.04115 1.02546 0.87773 0.08778 0.08652 0.28832 1.15966 0.83039 0.88154 0.71881 1.13110 0.94331 0.89082 0.24714 -0.06462 0.32575 1.17427 0.81415 0.73738 0.52067 0.78504 0.93826 0.90130 0.02051 0.13589 0.02314 1.17419 0.81401 0.77095 0.19999 0.87761 0.92025 0.84577 0.02769 0.02352 0.20124 1.17409 0.81389 0.75040 0.38070 0.92458 0.93141 0.86659 -0.06543 -0.06902 0.23972 1.17421 0.81432 0.72729 0.68086 0.91063 0.93669 0.88083 0.19241 0.22213 0.15060 1.17421 0.81432 0.72729 0.68082 0.91063 0.93670 0.88088 0.19235 0.22217 0.15060 1.17427 0.81406 0.75998 0.54326 0.85022 0.97161 0.81907 0.12415 0.16755 0.22223 1.17439 0.81395 0.78252 0.24392 0.88233 0.86370 0.79301 0.03275 0.05186 0.18369 1.17442 0.81420 0.78377 0.45777 0.85581 0.96743 0.75548 0.21289 0.15675 0.20570 1.17427 0.81431 0.75201 0.65907 0.72622 0.95325 0.98892 0.07885 0.17496 0.20431 0.51627 0.23642 0.51152 0.24924 0.51318 0.27059 0.51388 0.25916 0.51388 0.25915 0.51318 0.27058 0.51152 0.24925 0.51575 0.20350 0.52049 0.22750 0.51358 0.24577 0.51355 0.24583 0.51640 0.24851 -0.5770 0.1339 -0.0002 0.5923 -67.9475 -86.7712 -82.2024 4.1983 0.0000 -0.0002 11.0262 -7.7975 -3.2287 4.1983 0.0000 -0.0002 -47.9948 -2.2457 0.0028 -13.1848 -0.2274 -0.0012 -6.4186 0.7322 0.0005 -0.0029 -2728.7814 -662.5646 -255.4354 96.4212 0.0106 -16.5993 -0.0136 0.0113 -0.0033 -667.8677 -565.0604 -167.6619 0.0096 0.0047 -2.5142 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 0 180.12249999999995 AuxInfo=1/0/N:9,10,14,11,13,6,8,7,12,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:26ONN2N2N2CC3C3CCC3C3C3CHHHHHHHHHHHH/rB:;s2;;;s2;s2s4;s7;s6;s6;s3s8;s1s5s8;s4s5;s1;s6;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.663763 0.000000 4.468160 1.401585 0.000000 4.217728 2.469041 3.627388 0.000000 2.369292 4.093113 4.632840 2.452089 0.000000 6.113051 1.483333 2.508517 3.129296 5.253216 0.000000 3.675692 1.380966 2.298030 1.370516 2.729960 2.573345 0.000000 2.405436 2.258450 2.300926 2.500250 2.420076 3.713003 1.437097 0.000000 6.904575 2.482000 3.064256 4.189485 6.207681 1.543706 3.599335 4.564661 0.000000 6.904543 2.482002 3.064298 4.189409 6.207612 1.543710 3.599293 4.564632 2.565055 0.000000 3.189227 2.206145 1.361226 3.612604 3.833679 3.619305 2.278965 1.431237 4.250337 4.250352 0.000000 1.374191 3.568891 3.719057 2.843538 1.356007 4.946734 2.410492 1.423798 5.826068 5.826022 2.682481 0.000000 3.614305 3.605147 4.526713 1.356200 1.379070 4.460210 2.271158 2.739313 5.468949 5.468864 4.119815 2.345488 0.000000 1.482687 5.980426 5.918545 5.064563 2.737133 7.380513 4.843405 3.748712 8.204138 8.204097 4.664919 2.436113 4.116100 0.000000 6.278197 2.056273 3.360280 2.629207 5.004196 1.105735 2.602530 3.973140 2.182673 2.182675 4.250476 4.991365 3.979581 7.404030 0.000000 6.968840 2.755154 2.795813 4.873369 6.643480 2.185460 4.016665 4.694994 1.103409 2.827177 4.046211 6.046604 6.094263 8.351634 3.097231 0.000000 7.952209 3.436662 4.086478 4.915624 7.101846 2.181412 4.517562 5.592597 1.104352 2.801560 5.315866 6.825677 6.233030 9.225170 2.544178 1.794175 0.000000 6.670131 2.739605 3.382718 4.004136 5.895506 2.197486 3.542363 4.469334 1.104004 3.525918 4.333981 5.595003 5.171415 7.890836 2.511426 1.792261 1.791013 0.000000 6.670022 2.739570 3.382721 4.003993 5.895354 2.197486 3.542259 4.469234 3.525915 1.104003 4.333943 5.594878 5.171251 7.890716 2.511451 3.841771 3.808639 4.371549 0.000000 7.952170 3.436663 4.086530 4.915525 7.101756 2.181415 4.517511 5.592566 2.801596 1.104353 5.315889 6.825621 6.232919 9.225116 2.544152 3.169534 2.584446 3.808647 1.791014 0.000000 6.968870 2.755193 2.795903 4.873341 6.643468 2.185463 4.016672 4.695021 2.827140 1.103409 4.046282 6.046617 6.094231 8.351656 3.097234 2.641391 3.169423 3.841764 1.792264 1.794174 0.000000 3.261652 3.237239 2.122651 4.651514 4.507147 4.580049 3.346691 2.280608 5.070419 5.070447 1.087371 3.210426 5.018426 4.719616 5.293247 4.678464 6.134848 5.163157 5.163135 6.134889 4.678550 0.000000 4.467380 4.530541 5.558476 2.090878 2.100743 5.179613 3.268270 3.832541 6.171166 6.171067 5.211209 3.313111 1.093792 4.688519 4.511989 6.907275 6.820191 5.827379 5.827201 6.820057 6.907227 6.110589 0.000000 2.133327 6.219951 6.294024 5.060403 2.707942 7.557037 5.016285 4.083840 8.270183 8.543902 5.114631 2.740153 4.008307 1.102488 7.486418 8.495104 9.269421 7.819936 8.306285 9.516243 8.769674 5.272614 4.439133 0.000000 2.133328 6.219969 6.294037 5.060420 2.707951 7.557054 5.016302 4.083850 8.543959 8.270140 5.114642 2.740161 4.008319 1.102488 7.486447 8.769663 9.516314 8.306425 7.819817 9.269358 8.495118 5.272621 4.439142 1.794573 0.000000 2.050609 6.714372 6.453506 6.057935 3.805712 8.160966 5.690436 4.456017 8.927175 8.927146 5.125640 3.299511 5.182679 1.098910 8.285864 8.963777 9.980882 8.632557 8.632454 9.980843 8.963812 4.947446 5.785778 1.819257 1.819256 0.000000 1.6509818 0.4069349 0.3527209 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5443 LenP2D= 18570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.48D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -643.301895264792 -643.352961390193 -0.051066125401 -643.498678933791 -0.145717543598 -643.502607264684 -0.003928330893 -643.518974007569 -0.016366742885 -643.520486140384 -0.001512132815 -643.520607074071 -0.000120933687 -643.520618492232 -0.000011418161 -643.520621423071 -0.000002930840 -643.520671993359 -0.000050570288 -643.520672245353 -0.000000251994 -643.520672202810 0.000000042544 -643.520672281929 -0.000000079119 -643.520672289325 -0.000000007396 -643.520672289903 -0.000000000578 -643.520672289927 -0.000000000024 -643.520672289947 -0.000000000020 -643.520672290 17 6.415882088915e+02 -3.288323721608e+03 1.109005431553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 983040000 MDV= 891401528 LenX= 891401528 LenY= 891374191 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.26995050e-01 5.26788019e-02 -8.95836137e-05 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.030784280 -0.017990344 0.000013987 0.028716569 0.032402067 -0.000008537 0.000033032 -0.023236819 0.000031855 -0.002831217 0.017314747 0.000027607 -0.010201656 -0.006779311 0.000022548 0.021373393 0.015918676 -0.000051582 0.025082527 0.014443297 -0.000040923 -0.016280255 -0.032617467 0.000042321 -0.000452928 -0.004540613 -0.005434569 -0.000437029 -0.004560264 0.005503202 -0.017969157 -0.044729962 -0.000031981 -0.024372609 0.011199517 -0.000008888 0.003985369 0.023235747 -0.000033455 -0.029213521 0.006720968 0.000011653 -0.006421244 0.004853600 -0.000006089 0.000345272 -0.005821959 0.000999723 0.004547992 0.003717712 0.001180930 -0.002956304 0.001998695 -0.005215595 -0.002956122 0.002005554 0.005220247 0.004555232 0.003711790 -0.001188672 0.000355896 -0.005821869 -0.001006077 -0.003590166 -0.004108579 -0.000002864 -0.002123493 0.006792980 0.000003631 -0.000726154 0.007115624 -0.001836845 -0.000705353 0.007078208 0.001800647 0.001457645 -0.008301995 0.000007727 0.044729962 0.012489064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -643.536499439780 -643.536566636537 -0.000067196757 -643.536554265452 0.000012371085 -643.536570210731 -0.000015945279 -643.536606812300 -0.000036601570 -643.536606987838 -0.000000175537 -643.536607015985 -0.000000028147 -643.536607104928 -0.000000088942 -643.536607119238 -0.000000014311 -643.536607119338 -0.000000000099 -643.536607119400 -0.000000000063 -643.536607119402 -0.000000000001 -643.536607119 12 6.405969394174e+02 -3.257607907274e+03 1.094426564266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 983040000 MDV= 891401528 LenX= 891401528 LenY= 891374191 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= 13530 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 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 -18.814887 -14.077664 -14.038780 -14.014202 -14.009125 -10.018046 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6.405969394174D+02 PT746.500S Mon Jan 8 08:27:09 2018 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 O N N N N C C C C C C C C C H H H H H H H H H H H H -0.220511 -0.144203 0.003470 -0.024476 -0.063916 -0.050637 0.144788 0.053067 -0.689969 -0.689977 -0.446402 0.177881 -0.384230 -0.526180 0.247310 0.239236 0.216231 0.226962 0.226968 0.216243 0.239228 0.280747 0.252016 0.240647 0.240616 0.235089 0.00000 -10.01805 -9.98232 -9.97335 -9.95316 -9.95306 -9.93858 -9.93065 -9.89021 -9.89020 -0.99954 -0.97555 -0.90631 -0.82457 -0.78713 -0.73816 -0.70304 -0.66415 -0.62506 -0.61056 -0.59204 -0.57781 -0.52238 -0.49794 -0.48305 -0.46062 -0.43476 -0.42662 -0.41661 -0.40777 -0.40446 -0.39469 -0.37615 -0.37595 -0.35059 -0.33955 -0.33903 -0.32225 -0.31154 -0.30881 -0.30651 -0.26267 -0.26128 -0.24418 -0.23871 -0.21973 -0.21483 -0.08138 -0.04523 -0.01055 0.03602 0.08366 0.09115 0.09128 0.09413 0.10994 0.11069 0.12058 0.12977 0.13435 0.14405 0.15501 0.15673 0.16788 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13235 0.85933 0.95000 0.88915 0.97214 1.17815 1.27715 0.14585 0.38034 0.46304 1.15929 0.83089 0.83581 0.72889 0.99482 0.91576 1.13250 0.12044 0.04684 0.40864 1.16009 0.83002 0.91191 0.82567 1.07067 0.85809 0.88286 0.15249 0.03889 0.29515 1.15976 0.83032 0.88733 0.74511 1.03847 1.01365 0.87691 0.08939 0.09974 0.29801 1.15969 0.83040 0.88013 0.73306 1.12326 0.93431 0.89303 0.25884 -0.06056 0.32947 1.17438 0.81414 0.73900 0.54992 0.76204 0.92428 0.89679 0.02693 0.13754 0.02733 1.17430 0.81410 0.76845 0.25681 0.86050 0.90149 0.82895 0.02138 0.02137 0.20870 1.17421 0.81397 0.74814 0.43406 0.90494 0.90615 0.85291 -0.06792 -0.07182 0.25096 1.17424 0.81434 0.72660 0.68939 0.90569 0.93221 0.87401 0.18932 0.21751 0.15067 1.17424 0.81434 0.72660 0.68939 0.90569 0.93222 0.87400 0.18933 0.21752 0.15066 1.17434 0.81411 0.76163 0.55203 0.83924 0.96170 0.80571 0.10735 0.15687 0.22731 1.17443 0.81397 0.78287 0.26580 0.87061 0.86199 0.78722 0.03406 0.04373 0.18891 1.17447 0.81423 0.78370 0.46807 0.84482 0.95575 0.75207 0.20151 0.14491 0.21023 1.17438 0.81429 0.75314 0.67666 0.68673 0.95713 0.98215 0.07775 0.17832 0.20496 0.51264 0.24148 0.50772 0.25246 0.50939 0.27876 0.51014 0.26310 0.51014 0.26310 0.50939 0.27875 0.50772 0.25246 0.51071 0.21098 0.51497 0.23755 0.50971 0.24661 0.50971 0.24661 0.51338 0.25387 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 O N N N N C C C C C C C C C H H H H H H H H H H H H -0.247498 -0.173893 -0.025852 -0.038688 -0.081612 -0.052357 0.143966 0.054401 -0.673984 -0.673980 -0.400296 0.176421 -0.349776 -0.505492 0.245884 0.239825 0.211852 0.226751 0.226752 0.211853 0.239820 0.278312 0.247475 0.243682 0.243682 0.232753 0.00000 -2.30586510e-01 2.85999513e-02 6.10758227e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5861 0.0727 0.0000 0.5906 -66.2703 -86.0300 -82.7786 4.5434 -0.0007 0.0001 12.0894 -7.6704 -4.4190 4.5434 -0.0007 0.0001 -50.9797 -5.8285 0.0184 -15.3082 -1.8526 0.0059 -5.5795 0.2263 0.0073 0.0004 -2776.5688 -683.3164 -259.3848 103.2058 0.0260 -16.4918 0.0086 0.0419 0.0150 -684.8424 -582.1001 -174.5554 0.0034 0.0163 -2.3782 0 -643.5366071 5.267E-9 1.433E-4 8.9881455,-5.7027247,-3.2854208,3.3779175,-0.0004999,0.0000939 C01 [X(C9H12N4O1)] -0.2305865 0.0286 0.0000061 @ 0.000077264 -0.000186441 0.000000054 0.000091965 0.000195580 -0.000000040 0.000030738 0.000256504 -0.000000867 -0.000202201 0.000169437 0.000000172 -0.000148183 -0.000173068 0.000000438 -0.000154175 -0.000245448 0.000000814 0.000202269 -0.000414569 0.000001115 0.000037487 0.000547823 -0.000001628 -0.000076274 0.000127173 0.000176397 -0.000076047 0.000126823 -0.000178512 -0.000146260 -0.000368492 0.000001414 -0.000029719 0.000065548 -0.000000162 0.000338680 -0.000092748 -0.000000514 -0.000078480 0.000490045 0.000000053 0.000092213 0.000024934 0.000000224 0.000047089 -0.000038091 -0.000048451 0.000030055 -0.000021220 -0.000037775 -0.000011819 -0.000004282 -0.000032159 -0.000011901 -0.000004115 0.000032844 0.000029756 -0.000021266 0.000037743 0.000046606 -0.000037993 0.000048913 -0.000004291 0.000009701 -0.000000003 -0.000042261 -0.000048108 -0.000000017 0.000020391 -0.000129978 -0.000049935 0.000020533 -0.000129993 0.000049907 -0.000083436 -0.000097755 -0.000000028 180.12249999999995 AuxInfo=1/0/N:9,10,14,11,13,6,8,7,12,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:26ONN2N2N2CC3C3CCC3C3C3CHHHHHHHHHHHH/rB:;s2;;;s2;s2s4;s7;s6;s6;s3s8;s1s5s8;s4s5;s1;s6;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000227094 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.12249999999995 0 1 AuxInfo=1/0/N:9,10,14,11,13,6,8,7,12,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:26ONN2N2N2CC3C3CCC3C3C3CHHHHHHHHHHHH/rB:;s2;;;s2;s2s4;s7;s6;s6;s3s8;s1s5s8;s4s5;s1;s6;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27662.inp" -scrdir="/scratch/" chk=000227094-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227094 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 (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| 0.000536 0.000147 0.003336 0.000915 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.849255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 879.0477914101 164 384 164 51 51 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 26 26 26 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 0 180.12249999999995 AuxInfo=1/0/N:9,10,14,11,13,6,8,7,12,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:26ONN2N2N2CC3C3CCC3C3C3CHHHHHHHHHHHH/rB:;s2;;;s2;s2s4;s7;s6;s6;s3s8;s1s5s8;s4s5;s1;s6;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.663763 0.000000 4.468159 1.401585 0.000000 4.217728 2.469040 3.627388 0.000000 2.369292 4.093113 4.632840 2.452089 0.000000 6.113051 1.483333 2.508517 3.129296 5.253216 0.000000 3.675692 1.380966 2.298030 1.370516 2.729961 2.573346 0.000000 2.405435 2.258451 2.300925 2.500250 2.420076 3.713004 1.437098 0.000000 6.904575 2.482000 3.064256 4.189485 6.207682 1.543706 3.599335 4.564662 0.000000 6.904542 2.482002 3.064297 4.189408 6.207612 1.543709 3.599292 4.564632 2.565054 0.000000 3.189226 2.206145 1.361226 3.612604 3.833678 3.619306 2.278965 1.431237 4.250337 4.250352 0.000000 1.374190 3.568891 3.719057 2.843538 1.356007 4.946735 2.410493 1.423798 5.826068 5.826022 2.682481 0.000000 3.614305 3.605147 4.526713 1.356200 1.379071 4.460210 2.271158 2.739313 5.468949 5.468864 4.119816 2.345489 0.000000 1.482688 5.980427 5.918545 5.064563 2.737133 7.380514 4.843405 3.748712 8.204139 8.204097 4.664919 2.436113 4.116101 0.000000 6.278197 2.056272 3.360279 2.629208 5.004196 1.105735 2.602530 3.973140 2.182673 2.182674 4.250476 4.991366 3.979581 7.404030 0.000000 6.968840 2.755155 2.795813 4.873370 6.643480 2.185461 4.016665 4.694994 1.103409 2.827177 4.046212 6.046605 6.094263 8.351635 3.097231 0.000000 7.952209 3.436661 4.086478 4.915625 7.101847 2.181412 4.517562 5.592598 1.104352 2.801560 5.315866 6.825677 6.233030 9.225171 2.544179 1.794175 0.000000 6.670130 2.739605 3.382718 4.004136 5.895506 2.197486 3.542363 4.469335 1.104005 3.525917 4.333981 5.595004 5.171414 7.890836 2.511426 1.792262 1.791013 0.000000 6.670022 2.739570 3.382721 4.003993 5.895354 2.197486 3.542259 4.469235 3.525915 1.104003 4.333943 5.594879 5.171251 7.890717 2.511451 3.841771 3.808639 4.371549 0.000000 7.952169 3.436663 4.086529 4.915524 7.101757 2.181415 4.517511 5.592566 2.801595 1.104352 5.315888 6.825621 6.232919 9.225116 2.544152 3.169534 2.584446 3.808647 1.791013 0.000000 6.968869 2.755193 2.795903 4.873341 6.643468 2.185463 4.016672 4.695021 2.827140 1.103410 4.046282 6.046618 6.094232 8.351656 3.097234 2.641391 3.169423 3.841764 1.792264 1.794174 0.000000 3.261652 3.237240 2.122651 4.651513 4.507147 4.580049 3.346691 2.280608 5.070419 5.070446 1.087371 3.210426 5.018426 4.719616 5.293246 4.678464 6.134848 5.163157 5.163134 6.134889 4.678549 0.000000 4.467380 4.530541 5.558476 2.090878 2.100743 5.179613 3.268271 3.832542 6.171166 6.171067 5.211209 3.313112 1.093792 4.688520 4.511990 6.907276 6.820192 5.827380 5.827202 6.820058 6.907227 6.110589 0.000000 2.133327 6.219950 6.294023 5.060402 2.707941 7.557037 5.016284 4.083839 8.270183 8.543901 5.114630 2.740152 4.008307 1.102487 7.486417 8.495104 9.269420 7.819936 8.306285 9.516242 8.769673 5.272613 4.439132 0.000000 2.133329 6.219969 6.294037 5.060419 2.707950 7.557054 5.016302 4.083850 8.543960 8.270140 5.114642 2.740160 4.008320 1.102489 7.486447 8.769663 9.516314 8.306425 7.819817 9.269358 8.495118 5.272621 4.439141 1.794573 0.000000 2.050609 6.714372 6.453506 6.057935 3.805712 8.160966 5.690436 4.456017 8.927175 8.927146 5.125641 3.299510 5.182680 1.098909 8.285864 8.963778 9.980882 8.632557 8.632454 9.980843 8.963812 4.947446 5.785778 1.819257 1.819257 0.000000 C9H12N4O 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 0 180.12249999999995 AuxInfo=1/0/N:9,10,14,11,13,6,8,7,12,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:26ONN2N2N2CC3C3CCC3C3C3CHHHHHHHHHHHH/rB:;s2;;;s2;s2s4;s7;s6;s6;s3s8;s1s5s8;s4s5;s1;s6;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6509819 0.4069349 0.3527209 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= 5886 NPrTT= 30220 LenC2= 5443 LenP2D= 18570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.48D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -643.328750001038 -643.365954634530 -0.037204633491 -643.508573107862 -0.142618473333 -643.512937464660 -0.004364356798 -643.533754280267 -0.020816815607 -643.536291633978 -0.002537353711 -643.536536319213 -0.000244685235 -643.536556037842 -0.000019718629 -643.536559065741 -0.000003027899 -643.536604114953 -0.000045049213 -643.536604301892 -0.000000186939 -643.536604322684 -0.000000020792 -643.536604410005 -0.000000087321 -643.536604417489 -0.000000007484 -643.536604417992 -0.000000000503 -643.536604418040 -0.000000000048 -643.536604418060 -0.000000000020 -643.536604418063 -0.000000000003 -643.536604418 18 6.405969675852e+02 -3.257607962970e+03 1.094426599556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790979. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 3.80D+02 1.37D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 2.41D+02 2.79D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 7.53D-01 1.29D-01. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 4.22D-04 2.18D-03. 54 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 5.83D-08 4.15D-05. 10 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 1.11D-11 3.69D-07. 2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 1.26D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 378 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.561 2.483 128.872 -0.003 0.003 75.515 335.855 8.878 278.479 -0.007 0.011 112.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1124.200S Mon Jan 8 08:32:00 2018 -18.81489 -14.07766 -14.03878 -14.01420 -14.00912 -10.01804 -9.98232 -9.97335 -9.95316 -9.95306 -9.93858 -9.93065 -9.89021 -9.89020 -0.99954 -0.97556 -0.90631 -0.82456 -0.78713 -0.73816 -0.70304 -0.66415 -0.62506 -0.61056 -0.59204 -0.57781 -0.52238 -0.49793 -0.48305 -0.46062 -0.43476 -0.42662 -0.41661 -0.40777 -0.40446 -0.39469 -0.37615 -0.37595 -0.35058 -0.33955 -0.33903 -0.32225 -0.31154 -0.30881 -0.30651 -0.26267 -0.26128 -0.24417 -0.23871 -0.21973 -0.21483 -0.08138 -0.04523 -0.01055 0.03602 0.08366 0.09115 0.09128 0.09413 0.10993 0.11069 0.12058 0.12977 0.13435 0.14405 0.15501 0.15673 0.16788 0.17126 0.17469 0.17758 0.18660 0.19076 0.20874 0.21412 0.21477 0.22010 0.23179 0.24827 0.25238 0.25409 0.26398 0.27153 0.27635 0.28095 0.29154 0.29636 0.30349 0.31061 0.31312 0.32621 0.33183 0.34204 0.35376 0.37278 0.37796 0.38770 0.39751 0.41423 0.42732 0.44476 0.44959 0.47303 0.48535 0.51896 0.52773 0.55356 0.56113 0.57374 0.60348 0.60945 0.61858 0.63564 0.66236 0.67399 0.71100 0.72002 0.72284 0.74790 0.76031 0.79263 0.80529 0.84288 0.86000 0.89333 0.93487 0.95108 0.95551 0.96970 1.01329 1.03000 1.04953 1.05238 1.07103 1.08953 1.10464 1.11619 1.12338 1.12733 1.16546 1.18811 1.19640 1.22579 1.24020 1.30259 1.37747 1.40048 1.47103 1.49930 1.75750 22.31168 22.46089 22.50643 22.51294 22.56628 22.59210 22.61914 22.63721 22.70993 31.44765 31.48423 31.51960 31.53732 41.52932 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 O N N N N C C C C C C C C C H H H H H H H H H H H H -0.247496 -0.173863 -0.025857 -0.038678 -0.081617 -0.052355 0.143918 0.054389 -0.673990 -0.673986 -0.400292 0.176420 -0.349745 -0.505504 0.245889 0.239825 0.211852 0.226753 0.226754 0.211853 0.239820 0.278309 0.247473 0.243686 0.243685 0.232755 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N N C C C C C C C C C -0.247496 -0.173863 -0.025857 -0.038678 -0.081617 0.193534 0.143918 0.054389 0.004440 0.004441 -0.121983 0.176420 -0.102271 0.214622 0.00000 2.30190079e-01 3.16367443e-02 -6.25875743e-06 1.84561079e+02 2.48252315e+00 1.28872321e+02 -3.12282628e-03 3.31464069e-03 7.55154250e+01 -0.0009 -0.0006 -0.0004 4.7710 6.2777 12.6287 38.2760 62.0692 115.5199 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7777 62.0566 115.5193 126.5772 135.1116 178.3797 205.4873 209.2660 227.5677 245.3378 273.7452 290.1190 349.8351 407.8945 417.1036 494.4356 564.8169 592.3547 614.7997 639.4972 669.5993 676.5782 702.3128 785.1952 841.1999 842.0635 881.9753 911.5431 927.3064 928.1678 945.5339 985.1013 1026.5514 1108.4428 1112.5490 1124.8279 1144.2300 1159.0370 1180.9007 1213.1443 1231.4954 1286.7582 1313.6974 1320.0060 1338.1110 1361.4899 1377.5372 1378.8750 1394.6557 1409.2833 1438.4398 1441.7360 1449.5123 1460.3067 1463.9135 1471.0436 1474.4338 1492.0727 1516.1069 1583.9834 2991.7512 2994.3539 3007.8673 3030.5324 3090.7438 3095.7235 3099.8261 3106.4577 3111.0196 3150.8256 3169.0513 3237.0386 3.1889 3.3751 2.4251 3.4967 1.3457 3.5907 1.0531 2.9232 6.4535 1.3771 2.1728 6.6577 4.0768 2.5905 3.7469 8.5453 3.8749 3.4581 6.1808 6.5062 11.0408 5.2924 5.8626 4.1721 8.0454 1.5637 2.7231 8.1129 1.4416 1.1895 1.4482 3.6809 3.1157 2.6397 1.2548 2.1628 2.2932 1.8639 1.9253 2.1767 5.7630 5.5002 2.6633 1.3979 6.0958 1.8831 1.2127 2.1704 1.2206 1.8318 6.0655 1.5361 1.0505 1.0443 1.0515 1.0486 1.0510 1.0654 7.7396 9.8769 1.0349 1.0354 1.0291 1.0859 1.1004 1.1000 1.1013 1.1001 1.1045 1.1053 1.0924 1.0982 0.0027 0.0077 0.0191 0.0330 0.0145 0.0673 0.0262 0.0754 0.1969 0.0488 0.0959 0.3302 0.2940 0.2539 0.3841 1.2308 0.7283 0.7149 1.3765 1.5677 2.9166 1.4274 1.7037 1.5155 3.3542 0.6533 1.2480 3.9717 0.7304 0.6038 0.7628 2.1046 1.9345 1.9109 0.9151 1.6123 1.7689 1.4753 1.5819 1.8874 5.1495 5.3656 2.7081 1.4350 6.4308 2.0567 1.3558 2.4313 1.3988 2.1435 7.3943 1.8812 1.3004 1.3121 1.3277 1.3369 1.3461 1.3975 10.4816 14.6007 5.4574 5.4698 5.4853 5.8760 6.1935 6.2109 6.2352 6.2549 6.2983 6.4653 6.4641 6.7802 0.5711 2.3142 1.3346 4.2744 0.0006 3.4291 0.0522 2.5936 2.0209 1.6986 0.0309 2.9141 4.3464 1.3640 10.7713 0.6614 0.3947 3.9820 26.0999 0.2454 1.2863 1.0372 2.0512 20.5598 25.8685 14.0279 10.7474 2.9649 11.9419 4.6406 0.0221 47.3800 90.6039 2.4309 0.0719 24.2077 9.8839 7.8478 2.8676 4.6193 125.9407 7.4924 123.6359 1.5975 172.5326 6.2208 23.5431 58.8659 29.9466 13.2737 62.6305 8.2833 14.0098 4.4684 31.0998 1.5187 19.3448 8.9550 155.5536 221.8460 23.4710 21.4004 47.4017 0.9209 14.7016 55.7355 5.2706 32.0378 24.5501 19.9287 15.0690 0.8422 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.06 0.14 0.17 0.10 -0.14 -0.17 0.10 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.11 0.00 0.00 -0.20 0.14 0.18 0.26 0.15 0.18 0.15 0.25 0.29 0.00 -0.25 -0.29 0.00 -0.15 -0.18 0.15 -0.14 -0.18 0.26 0.00 0.00 -0.14 0.00 0.00 0.10 -0.04 -0.04 0.14 0.04 0.04 0.14 0.00 0.00 0.10 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.12 0.00 0.00 0.08 0.00 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