Gaussian 09 GINC-KIMIK2072 CBGUSER 000067040 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,7,8,4,3,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27ONC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s4;s6s7;s3;s4;s9;s10s11;s1;s13;s7;s8;s9;s10;s11;s12;s13;s13;s2;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1657.inp" -scrdir="/scratch/" chk=000067040.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000067040 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 6 13 5 23 24 4 5 9 7 10 6 8 8 15 16 11 17 12 18 12 19 20 14 21 22 25 26 27 1.3634 1.4257 1.4185 1.0123 1.008 1.4153 1.4045 1.4043 1.4043 1.4043 1.3951 1.3917 1.3952 1.0881 1.0866 1.3951 1.0854 1.3952 1.0881 1.3917 1.0863 1.0862 1.5138 1.0972 1.0954 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 23 4 4 5 3 3 7 2 2 3 1 1 5 4 4 8 6 6 7 3 3 11 4 4 12 9 9 12 10 10 11 1 1 1 14 14 21 13 13 13 25 25 26 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 23 24 24 5 9 9 7 10 10 3 6 6 5 8 8 8 15 15 7 16 16 11 17 17 12 18 18 12 19 19 11 20 20 14 21 22 21 22 22 25 26 27 26 27 27 116.9866 118.6585 122.6585 118.681 119.2729 119.2773 121.4498 119.2758 119.27 121.4543 120.9578 118.369 120.6731 121.0515 118.8913 120.0572 120.6836 120.5253 118.7909 120.0374 120.9175 119.0428 120.6778 122.837 116.4852 120.6865 120.5329 118.7806 120.0516 119.9845 119.9638 120.0367 119.9525 120.0107 109.011 111.037 108.9865 109.1521 109.8115 108.8305 110.9675 110.6323 110.5781 108.8263 108.8395 106.8826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 13 13 6 6 6 23 23 24 24 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 7 7 2 2 3 3 1 1 5 5 4 4 15 15 3 3 17 17 4 4 18 18 9 9 19 19 1 1 1 21 21 21 22 22 22 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 6 6 13 13 13 5 5 5 5 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 5 8 14 21 22 3 6 3 6 7 10 7 10 2 6 2 6 11 17 11 17 8 15 8 15 12 18 12 18 1 8 1 8 7 16 7 16 6 16 6 16 12 19 12 19 11 20 11 20 10 20 10 20 25 26 27 25 26 27 25 26 27 120.0288 -60.0049 -150.5973 -30.3127 89.558 179.7458 -0.2778 0.2694 -179.7541 0.0073 -179.9867 179.9814 -0.0125 179.9692 -0.0066 -0.0043 -179.9802 0.0095 -179.9826 179.9831 -0.009 -0.0098 -179.8731 179.984 0.1208 0.0092 -179.9983 -179.9846 0.0079 -0.0022 -179.9681 179.9743 0.0083 -179.9774 -0.5404 -0.0107 179.4262 0.0115 -179.4359 179.8771 0.4296 -0.0029 -179.999 179.9896 -0.0065 -0.0026 179.9976 -179.9953 0.005 -0.0006 179.9991 179.9955 -0.0047 -179.3556 -58.4546 59.7632 59.2058 -179.8933 -61.6755 -60.0225 60.8784 179.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5677 LenP2D= 19441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.87D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00379 0.01332 0.01485 0.01642 0.01919 0.01982 0.02002 0.02016 0.02075 0.02088 0.02093 0.02096 0.02103 0.02164 0.02169 0.02169 0.02181 0.02200 0.02605 0.05501 0.05594 0.05738 0.05810 0.11131 0.13952 0.14600 0.15621 0.15998 0.16000 0.16000 0.16006 0.16012 0.16017 0.16023 0.16063 0.16337 0.21485 0.22015 0.22412 0.22541 0.22958 0.24420 0.24694 0.24957 0.26904 0.28866 0.31256 0.34043 0.34198 0.34231 0.34346 0.34512 0.35020 0.35061 0.35246 0.35259 0.35280 0.35546 0.35959 0.39115 0.41457 0.42076 0.42929 0.43574 0.44330 0.45599 0.45749 0.45799 0.46247 0.46303 0.46396 0.48002 0.50772 0.53514 RFO step: Lambda=-1.69270032D-07. 1 2 3 0.00113530 0.00000152 0.00000000 0.00000141 0.00000048 0.00000048 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 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 D58 D59 D60 D61 D62 2.67723 2.78008 2.62856 1.92106 1.91433 2.74564 2.72685 2.71324 2.70020 2.71303 2.67958 2.68319 2.64671 2.06961 2.06786 2.63964 2.07262 2.63683 2.07299 2.70543 2.07050 2.07038 2.88585 2.09702 2.09686 2.08847 2.08555 2.08550 2.05982 2.05972 2.13121 2.09223 2.07978 2.06832 2.13508 2.09044 2.07264 2.12010 2.14650 2.06057 2.07611 1.98456 2.17759 2.12104 2.10123 2.08337 2.09858 2.09776 2.09698 2.08844 2.11683 2.10077 2.06559 2.11893 2.06531 2.09895 2.09812 2.09493 2.09014 2.09153 2.10122 2.09044 1.86791 1.91033 1.91034 1.94028 1.94020 1.89451 1.92128 1.93160 1.93203 1.89237 1.89250 1.89303 3.14149 -0.00066 -3.14080 -1.03633 1.03800 -3.14047 0.00155 -0.00598 3.13604 0.00046 -3.14122 -3.14148 0.00002 3.14128 -0.00074 0.00005 3.14122 -0.00027 3.14106 3.14096 -0.00090 0.00001 3.14127 -3.14148 -0.00022 0.00031 -3.14087 -3.14138 0.00062 -0.00037 -3.14143 -3.14155 0.00057 -3.14110 0.00004 -0.00009 3.14104 -0.00020 -3.14134 -3.14146 0.00059 0.00020 3.14159 -3.14113 0.00026 -0.00038 3.14142 3.14079 -0.00060 0.00013 3.14151 -3.14127 0.00012 -3.13954 -1.04790 1.05157 1.05835 -3.13319 -1.03372 -1.05430 1.03735 3.13682 0.00016 0.00010 -0.00002 0.00000 0.00000 -0.00008 -0.00003 -0.00001 -0.00001 -0.00001 -0.00006 -0.00007 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 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 -0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00032 0.00025 -0.00011 0.00001 0.00000 -0.00004 0.00014 0.00003 0.00009 0.00004 0.00004 0.00003 -0.00012 0.00000 0.00001 -0.00006 0.00003 -0.00006 0.00003 0.00007 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00004 -0.00003 0.00000 -0.00003 -0.00010 0.00000 0.00009 0.00003 0.00001 -0.00004 0.00007 -0.00006 -0.00001 0.00000 0.00019 -0.00019 -0.00020 0.00003 0.00017 -0.00005 -0.00016 0.00021 -0.00003 -0.00027 0.00030 0.00005 -0.00021 0.00016 0.00006 -0.00016 0.00010 -0.00005 0.00006 -0.00001 -0.00001 0.00006 -0.00004 -0.00009 -0.00006 -0.00014 0.00023 0.00002 0.00003 -0.00008 -0.00002 0.00000 0.00001 -0.00006 0.00015 -0.00013 -0.00037 0.00042 0.00061 0.00053 0.00043 0.00037 0.00066 0.00059 -0.00006 -0.00004 -0.00006 -0.00004 -0.00003 0.00004 -0.00003 0.00004 0.00005 0.00017 0.00005 0.00017 0.00002 -0.00004 0.00000 -0.00006 -0.00001 0.00000 0.00001 0.00002 -0.00015 0.00008 -0.00022 0.00002 0.00021 0.00038 -0.00005 0.00012 0.00003 -0.00014 0.00010 -0.00008 -0.00002 0.00002 -0.00013 -0.00009 0.00005 0.00002 0.00004 0.00001 -0.00004 -0.00001 -0.00008 -0.00005 -0.00078 -0.00084 -0.00066 -0.00078 -0.00083 -0.00066 -0.00099 -0.00105 -0.00087 0.00014 0.00009 -0.00002 0.00000 0.00000 -0.00013 -0.00006 -0.00002 -0.00001 -0.00002 -0.00018 -0.00008 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00006 -0.00009 -0.00005 -0.00002 0.00000 -0.00003 -0.00032 0.00003 0.00000 -0.00001 -0.00002 0.00005 -0.00003 0.00006 0.00005 -0.00011 0.00008 -0.00005 -0.00003 0.00010 -0.00022 0.00012 -0.00006 0.00001 0.00005 -0.00008 0.00002 0.00006 -0.00007 0.00011 -0.00004 -0.00007 0.00010 -0.00004 0.00003 0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00008 0.00012 0.00001 -0.00026 0.00010 0.00012 0.00011 0.00023 -0.00026 0.00003 -0.00006 -0.00005 -0.00148 -0.00129 0.00019 -0.00010 0.00012 0.00037 -0.00004 0.00222 0.00181 -0.00031 -0.00030 -0.00027 -0.00026 0.00008 0.00050 0.00004 0.00046 0.00022 0.00041 0.00026 0.00046 -0.00015 0.00016 -0.00016 0.00015 0.00012 0.00004 0.00013 0.00005 0.00033 0.00014 -0.00007 -0.00026 -0.00041 -0.00033 -0.00020 -0.00013 0.00040 0.00033 0.00009 0.00002 -0.00004 0.00002 -0.00022 -0.00017 0.00007 -0.00002 0.00015 0.00007 -0.00011 -0.00003 -0.00017 -0.00009 -0.00133 -0.00107 -0.00116 -0.00127 -0.00102 -0.00110 -0.00131 -0.00106 -0.00114 0.00046 0.00034 -0.00013 0.00001 0.00000 -0.00017 0.00008 0.00001 0.00008 0.00002 -0.00015 -0.00005 -0.00009 0.00000 -0.00002 -0.00006 0.00000 -0.00006 0.00000 0.00005 -0.00002 -0.00001 -0.00008 -0.00008 -0.00002 0.00002 -0.00003 -0.00002 -0.00035 -0.00007 0.00001 0.00007 0.00001 0.00006 -0.00007 0.00013 -0.00001 -0.00012 0.00008 0.00014 -0.00022 -0.00010 -0.00018 0.00029 -0.00011 -0.00016 0.00026 -0.00010 -0.00026 0.00036 -0.00002 -0.00009 0.00012 -0.00001 -0.00006 0.00007 -0.00002 0.00008 -0.00005 0.00000 0.00006 -0.00006 -0.00017 0.00006 -0.00013 -0.00003 0.00012 0.00015 0.00004 0.00020 -0.00026 0.00004 -0.00012 0.00010 -0.00161 -0.00166 0.00061 0.00051 0.00064 0.00080 0.00032 0.00288 0.00240 -0.00037 -0.00034 -0.00033 -0.00030 0.00006 0.00054 0.00002 0.00050 0.00028 0.00058 0.00032 0.00063 -0.00012 0.00012 -0.00015 0.00009 0.00011 0.00003 0.00014 0.00007 0.00017 0.00022 -0.00029 -0.00024 -0.00020 0.00005 -0.00026 0.00000 0.00044 0.00018 0.00020 -0.00006 -0.00005 0.00005 -0.00036 -0.00026 0.00012 0.00001 0.00019 0.00008 -0.00015 -0.00004 -0.00025 -0.00014 -0.00211 -0.00191 -0.00182 -0.00205 -0.00185 -0.00177 -0.00230 -0.00210 -0.00202 2.67768 2.78042 2.62843 1.92107 1.91433 2.74547 2.72693 2.71325 2.70028 2.71305 2.67944 2.68314 2.64662 2.06960 2.06784 2.63958 2.07263 2.63677 2.07299 2.70549 2.07048 2.07037 2.88577 2.09695 2.09684 2.08849 2.08552 2.08548 2.05947 2.05965 2.13122 2.09230 2.07980 2.06838 2.13501 2.09057 2.07263 2.11998 2.14658 2.06072 2.07589 1.98446 2.17740 2.12132 2.10112 2.08321 2.09885 2.09766 2.09673 2.08880 2.11681 2.10067 2.06570 2.11892 2.06525 2.09902 2.09810 2.09500 2.09008 2.09153 2.10127 2.09038 1.86774 1.91038 1.91021 1.94026 1.94032 1.89465 1.92131 1.93180 1.93176 1.89241 1.89238 1.89313 3.13988 -0.00232 -3.14019 -1.03583 1.03865 -3.13967 0.00187 -0.00310 3.13844 0.00009 -3.14156 3.14138 -0.00028 3.14134 -0.00020 0.00007 -3.14147 0.00001 -3.14154 3.14128 -0.00027 -0.00011 3.14139 3.14155 -0.00014 0.00041 -3.14084 -3.14125 0.00069 -0.00019 -3.14121 3.14134 0.00033 -3.14130 0.00009 -0.00035 3.14104 0.00024 -3.14115 -3.14127 0.00053 0.00015 -3.14155 -3.14149 0.00000 -0.00026 3.14143 3.14098 -0.00052 -0.00002 3.14148 -3.14151 -0.00001 3.14153 -1.04981 1.04975 1.05630 -3.13504 -1.03549 -1.05660 1.03524 3.13480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000025 0.006697 0.001135 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.899060e-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 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 6 13 5 23 24 4 5 9 7 10 6 8 8 15 16 11 17 12 18 12 19 20 14 21 22 25 26 27 1.4167 1.4712 1.391 1.0166 1.013 1.4529 1.443 1.4358 1.4289 1.4357 1.418 1.4199 1.4006 1.0952 1.0943 1.3968 1.0968 1.3953 1.097 1.4317 1.0957 1.0956 1.5271 1.1097 1.1096 1.1052 1.1036 1.1036 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 23 4 4 5 3 3 7 2 2 3 1 1 5 4 4 8 6 6 7 3 3 11 4 4 12 9 9 12 10 10 11 1 1 1 14 14 21 13 13 13 25 25 26 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 23 24 24 5 9 9 7 10 10 3 6 6 5 8 8 8 15 15 7 16 16 11 17 17 12 18 18 12 19 19 11 20 20 14 21 22 21 22 22 25 26 27 26 27 27 118.019 118.0135 122.1094 119.8759 119.1628 118.5061 122.3311 119.7737 118.7535 121.4728 122.9853 118.0622 118.9525 113.7069 124.7665 121.5266 120.3917 119.3684 120.2399 120.1928 120.1483 119.6589 121.2855 120.3651 118.3494 121.4057 118.3335 120.2609 120.2133 120.0306 119.7561 119.8359 120.3909 119.7732 107.0236 109.4538 109.4542 111.1701 111.1654 108.5472 110.0812 110.6723 110.6969 108.4249 108.4322 108.4628 -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 = 0.0001|-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 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 13 13 6 6 6 23 23 24 24 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 7 7 2 2 3 3 1 1 5 5 4 4 15 15 3 3 17 17 4 4 18 18 9 9 19 19 1 1 1 21 21 21 22 22 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 6 6 13 13 13 5 5 5 5 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,13,12,11,10,9,7,8,4,3,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27ONC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s4;s6s7;s3;s4;s9;s10s11;s1;s13;s7;s8;s9;s10;s11;s12;s13;s13;s2;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.773501 0.000000 3.683591 2.456466 0.000000 4.171696 3.740958 1.415325 0.000000 2.401556 1.418473 1.404474 2.433028 0.000000 1.363433 2.416377 2.432677 2.808428 1.395089 0.000000 3.650101 4.206883 2.432957 1.404349 2.788815 2.413941 0.000000 2.372617 3.696899 2.808621 2.432753 2.414125 1.391698 1.395155 0.000000 4.851447 2.866910 1.404318 2.432949 2.450058 3.723721 3.712099 4.212868 0.000000 5.575994 4.889201 2.432858 1.404319 3.712134 4.212675 2.450003 3.723807 2.788696 0.000000 6.094645 4.262017 2.432634 2.808487 3.723826 4.865254 4.212765 5.060514 1.395130 2.413944 0.000000 6.396607 5.098359 2.808549 2.432799 4.212951 5.060484 3.723876 4.865495 2.414067 1.395198 1.391669 0.000000 1.425714 3.815630 4.650075 4.976763 3.466292 2.378191 4.267641 2.957763 5.836720 6.345392 7.031830 7.248502 0.000000 2.393844 4.318085 5.747982 6.298797 4.434969 3.604682 5.722297 4.417975 6.771869 7.676759 8.062232 8.457316 1.513835 0.000000 4.513774 5.294560 3.425624 2.169904 3.876741 3.391358 1.088115 2.143063 4.598655 2.702422 4.863424 4.092054 4.969608 6.470920 0.000000 2.621848 4.575872 3.895124 3.409058 3.405031 2.161392 2.144570 1.086635 5.299291 4.592111 6.116760 5.824557 2.848227 4.323167 2.446741 0.000000 5.045287 2.580931 2.191629 3.437560 2.740645 4.129281 4.618470 4.893709 1.085396 3.872582 2.115443 3.372180 6.052411 6.772356 5.573003 5.968065 0.000000 6.203930 5.861713 3.425573 2.169935 4.598757 4.863444 2.702528 4.092109 3.876594 1.088088 3.391260 2.142967 6.868271 8.280406 2.497715 4.774540 4.960010 0.000000 7.000945 4.900046 3.415156 3.894773 4.601399 5.831605 5.299044 6.120156 2.154346 3.398294 1.086286 2.151013 7.951414 8.889810 5.933861 7.184889 2.422262 4.284557 0.000000 7.464718 6.159828 3.894710 3.414949 5.299104 6.119859 4.600985 5.831430 3.398559 2.153963 2.151408 1.086161 8.290122 9.520473 4.786399 6.738342 4.259588 2.461398 2.477475 0.000000 2.087981 3.857973 4.419754 4.692926 3.410977 2.514339 4.066938 2.961406 5.559431 5.984273 6.677803 6.858722 1.097227 2.141375 4.748788 2.991678 5.822162 6.495344 7.586540 7.868211 0.000000 2.061262 4.723006 5.236946 5.306687 4.171715 2.879846 4.342003 3.002757 6.528554 6.638608 7.640221 7.687525 1.095412 2.148417 4.842877 2.494135 6.864235 7.011363 8.619245 8.693351 1.783177 0.000000 2.407975 1.012322 3.358213 4.531874 2.100997 2.589170 4.760391 3.976166 3.878416 5.769606 5.273357 6.075779 3.362031 3.568246 5.826838 4.681038 3.551184 6.692235 5.903693 7.145719 3.585747 4.320706 0.000000 3.780717 1.008003 2.708365 4.111628 2.138057 3.347045 4.840317 4.540248 2.588467 5.055375 3.928104 4.984075 4.783751 5.193476 5.919454 5.483805 1.948830 6.099960 4.369451 5.986926 4.745702 5.716439 1.737911 0.000000 3.350686 5.278606 6.584162 7.038773 5.338558 4.464905 6.379978 5.101477 7.621074 8.383504 8.869924 9.206906 2.161530 1.093518 7.032980 4.873109 7.649821 8.922374 9.704497 10.247566 2.482748 2.497028 4.564942 6.124838 0.000000 2.647798 4.680108 6.231330 6.795986 4.868002 3.998282 6.180060 4.818637 7.260148 8.197817 8.578932 8.990743 2.158480 1.095032 6.916930 4.645820 7.227867 8.798756 9.403982 10.065132 3.058598 2.498315 3.837110 5.559306 1.779803 0.000000 2.657204 3.803001 5.556988 6.321309 4.228511 3.734285 5.980815 4.782497 6.399834 7.671129 7.731194 8.288555 2.157827 1.095067 6.841588 4.918892 6.245711 8.386071 8.465735 9.357159 2.493747 3.062489 2.983417 4.555083 1.779980 1.759191 0.000000 1.7288968 0.4136797 0.3442733 -9.90143 -9.89930 -9.89762 -9.89459 -9.89342 -9.89280 -9.89142 -9.88674 -9.88373 -0.97966 -0.83233 -0.78581 -0.74351 -0.70408 -0.68940 -0.66364 -0.63903 -0.57973 -0.56750 -0.53859 -0.53590 -0.48639 -0.47953 -0.46874 -0.43438 -0.42869 -0.41581 -0.40664 -0.39002 -0.37827 -0.37141 -0.35924 -0.35173 -0.34516 -0.33792 -0.33033 -0.30350 -0.29743 -0.29414 -0.27781 -0.26861 -0.23367 -0.21695 -0.20522 -0.15339 -0.05600 -0.02509 0.01513 0.05531 0.06383 0.08520 0.09788 0.10425 0.11849 0.12413 0.13065 0.14079 0.14478 0.15807 0.16142 0.16800 0.17255 0.18267 0.18945 0.20436 0.21291 0.21508 0.22558 0.23396 0.25105 0.25512 0.26030 0.26387 0.27071 0.27515 0.28546 0.29109 0.30081 0.31575 0.32263 0.33233 0.35055 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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 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 -18.77273 -13.99578 -9.94566 -9.93937 -9.93833 -9.90143 -9.89930 -9.89762 -9.89459 -9.89342 -9.89280 -9.89142 -9.88674 -9.88373 -0.97966 -0.83233 -0.78581 -0.74351 -0.70408 -0.68940 -0.66364 -0.63903 -0.57973 -0.56750 -0.53859 -0.53590 -0.48639 -0.47953 -0.46874 -0.43438 -0.42869 -0.41581 -0.40664 -0.39002 -0.37827 -0.37141 -0.35924 -0.35173 -0.34516 -0.33792 -0.33033 -0.30350 -0.29743 -0.29414 -0.27781 -0.26861 -0.23367 -0.21695 -0.20522 -0.15339 -0.05600 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O 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 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|27 H 1S|2S 1.13215 0.85958 0.92865 0.89456 1.00145 1.31578 1.17559 0.15744 0.45366 0.36948 1.15902 0.83143 0.80783 0.76238 0.99103 0.94345 1.21956 0.22414 0.19847 0.56961 1.17419 0.81377 0.75294 0.39558 0.91860 0.93460 0.82215 -0.09051 -0.20413 0.21117 1.17427 0.81377 0.75942 0.38840 0.93906 0.92781 0.78622 -0.09280 -0.35965 0.19097 1.17433 0.81384 0.76074 0.34579 0.94963 0.83338 0.81276 -0.02228 0.01817 0.18580 1.17423 0.81398 0.76258 0.26156 0.78105 0.95444 0.87655 -0.04682 -0.00514 0.21632 1.17429 0.81403 0.74434 0.54872 0.91692 0.93359 0.79700 0.16412 0.15987 0.26537 1.17431 0.81402 0.74938 0.53328 0.94230 0.92669 0.77897 0.11729 0.07525 0.26035 1.17432 0.81402 0.75049 0.51403 0.92787 0.93442 0.77656 0.06754 0.15269 0.25913 1.17435 0.81397 0.75277 0.54558 0.92415 0.94520 0.76121 0.07180 0.21439 0.24721 1.17436 0.81410 0.75292 0.52056 0.93088 0.93390 0.76595 0.08268 0.06708 0.24251 1.17436 0.81412 0.75397 0.51213 0.94220 0.92309 0.76623 0.14701 -0.03051 0.24668 1.17436 0.81423 0.74920 0.57729 0.84785 0.92628 0.83943 0.05424 0.13169 0.12354 1.17420 0.81431 0.72826 0.67219 0.89492 0.90384 0.93463 0.15691 0.17965 0.22754 0.51981 0.24405 0.51843 0.24692 0.52534 0.27255 0.52041 0.23523 0.52123 0.24863 0.52099 0.24836 0.51921 0.27402 0.52293 0.27078 0.49167 0.18591 0.50025 0.19312 0.51223 0.27459 0.51234 0.25613 0.51338 0.26895 -1.2050 -0.9413 1.3032 2.0091 -70.7652 -69.9418 -88.9019 -0.9311 -2.9876 0.4781 5.7711 6.5945 -12.3656 -0.9311 -2.9876 0.4781 15.1014 -12.1441 -4.4401 9.9161 5.4137 15.8188 -0.3439 1.9859 -4.3109 -0.5191 -3050.3252 -694.7083 -162.6668 -27.4854 0.1420 -1.9927 2.9818 6.1964 -0.2355 -640.5204 -612.1426 -183.7644 4.1864 15.0557 -2.5440 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 0 174.13449999999995 AuxInfo=1/0/N:14,13,12,11,10,9,7,8,4,3,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27ONC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s4;s6s7;s3;s4;s9;s10s11;s1;s13;s7;s8;s9;s10;s11;s12;s13;s13;s2;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.642857 0.000000 3.710507 2.490484 0.000000 4.251122 3.793386 1.452930 0.000000 2.373424 1.390974 1.442988 2.497298 0.000000 1.416727 2.408564 2.464519 2.837547 1.417974 0.000000 3.772937 4.255004 2.492903 1.428884 2.865704 2.444983 0.000000 2.513431 3.723658 2.859430 2.455251 2.476343 1.419885 1.400581 0.000000 4.895150 2.968505 1.435786 2.482675 2.521857 3.796859 3.790696 4.294426 0.000000 5.685746 4.975080 2.485761 1.435673 3.801015 4.273082 2.498985 3.775223 2.828784 0.000000 6.150488 4.364797 2.468931 2.855790 3.797956 4.933042 4.284651 5.132606 1.396837 2.446297 0.000000 6.487760 5.209573 2.862901 2.468994 4.305661 5.128825 3.777205 4.924236 2.452235 1.395348 1.431654 0.000000 1.471157 4.112885 4.937557 5.167676 3.730409 2.475805 4.320505 2.920488 6.228810 6.580480 7.406438 7.560977 0.000000 2.410787 4.748338 6.120377 6.553192 4.771176 3.744971 5.812894 4.419440 7.286494 7.983935 8.559636 8.870981 1.527126 0.000000 4.675597 5.350030 3.483005 2.185424 3.960894 3.439837 1.095190 2.169350 4.665562 2.728940 4.919170 4.119647 4.982129 6.507150 0.000000 2.785841 4.592727 3.953679 3.445189 3.463054 2.184988 2.162361 1.094262 5.388661 4.658261 6.199562 5.894805 2.599497 4.116548 2.493625 0.000000 5.036004 2.668127 2.203750 3.484843 2.775401 4.181746 4.689745 4.962382 1.096785 3.925180 2.146870 3.436587 6.463951 7.332788 5.638466 6.041999 0.000000 6.309591 5.933214 3.473450 2.181610 4.675034 4.899478 2.714142 4.108903 3.925746 1.096978 3.445482 2.166351 7.019332 8.489992 2.483185 4.805864 5.022155 0.000000 7.056652 5.022774 3.460274 3.951432 4.683431 5.911858 5.380304 6.203737 2.164141 3.435045 1.095663 2.192520 8.369265 9.450580 5.997015 7.278390 2.466037 4.346839 0.000000 7.569364 6.281779 3.958451 3.462426 5.401254 6.197979 4.663352 5.898866 3.439798 2.166588 2.192653 1.095600 8.608844 9.942864 4.821295 6.818075 4.330565 2.502417 2.519482 0.000000 2.117346 4.617597 5.129756 5.174134 4.068427 2.758117 4.197680 2.860464 6.466683 6.533376 7.560904 7.592083 1.109697 2.188045 4.729475 2.354574 6.798301 6.873160 8.556259 8.604544 0.000000 2.117287 4.617791 5.130499 5.174902 4.068881 2.758768 4.198450 2.861295 6.467429 6.534157 7.561614 7.592790 1.109613 2.187923 4.730301 2.355160 6.799130 6.874101 8.556976 8.605233 1.801668 0.000000 2.214202 1.016582 3.389253 4.569990 2.072809 2.560065 4.784457 3.977159 3.983172 5.844327 5.378609 6.181475 3.603138 3.964717 5.859658 4.664719 3.650372 6.745870 6.034661 7.262832 4.216285 4.215740 0.000000 3.652420 1.013018 2.737800 4.172557 2.111627 3.345296 4.899361 4.574822 2.687107 5.150550 4.039214 5.109341 5.120568 5.684821 5.984217 5.510314 2.041018 6.188470 4.503898 6.124790 5.615404 5.614030 1.756586 0.000000 3.382217 5.829693 7.049854 7.338475 5.754679 4.611801 6.446208 5.048861 8.276491 8.749284 9.510929 9.724810 2.170827 1.105171 7.008425 4.527696 8.381768 9.157756 10.436259 10.777378 2.533529 2.531916 5.067025 6.778683 0.000000 2.665464 4.658813 6.248230 6.810572 4.866247 4.015515 6.194213 4.842072 7.318656 8.235977 8.626141 9.037038 2.177165 1.103624 6.951351 4.663277 7.268550 8.807595 9.464855 10.116933 3.105590 2.533868 3.809804 5.527441 1.791755 0.000000 2.667555 4.661694 6.249861 6.811630 4.868310 4.016842 6.194723 4.842489 7.320567 8.236974 8.627925 9.038434 2.177458 1.103600 6.951406 4.663136 7.270668 8.808129 9.466788 10.118279 2.533026 3.105680 3.813703 5.532032 1.791817 1.790907 0.000000 1.7977564 0.3856095 0.3188088 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5642 LenP2D= 19219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.09D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -594.010965066096 -594.095077488297 -0.084112422201 -594.230054088191 -0.134976599894 -594.236321655645 -0.006267567454 -594.252586998893 -0.016265343247 -594.253884762560 -0.001297763667 -594.253935769942 -0.000051007382 -594.253955606510 -0.000019836568 -594.253847910693 0.000107695817 -594.253847913810 -0.000000003117 -594.253848090869 -0.000000177059 -594.253848129587 -0.000000038718 -594.253848141133 -0.000000011546 -594.253848141646 -0.000000000513 -594.253848141779 -0.000000000132 -594.253848141788 -0.000000000009 -594.253848142 16 5.921448433661e+02 -3.073465014235e+03 1.042211719093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.74100023e-01 -3.70348725e-01 5.12729909e-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 8 7 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 -0.015608237 -0.033918285 -0.021972852 0.000904793 0.017867067 0.001487981 0.004428814 -0.007906905 -0.001255597 0.001257862 0.010842245 0.000357078 -0.030782338 -0.043292450 -0.005183903 0.016363228 0.009387413 0.002350595 -0.015813895 0.018231408 -0.001512304 0.018680558 0.021198300 0.002439665 0.019660860 -0.011155555 0.002543093 0.022053482 0.000652147 0.002687671 -0.006872675 -0.022593635 -0.000792233 0.007303631 0.024884682 0.001110402 -0.017749638 0.007675070 0.015079627 -0.002388226 -0.004864253 -0.005013859 0.003841801 0.004176425 0.000339541 -0.005864721 0.002293720 -0.000955134 -0.004446671 -0.005700290 -0.000762416 -0.001100408 0.006123919 -0.000102659 0.003895366 -0.005038922 0.000391665 0.006253187 0.001852437 0.000735473 0.005926369 0.002307311 0.005665329 -0.002842572 0.009506784 0.000495959 -0.003998750 0.001667279 -0.001536417 0.003710900 -0.001954577 0.000348612 -0.004763388 0.002506753 0.004718904 -0.003926223 0.000832386 -0.005129960 0.001876892 -0.005580474 0.003465735 0.043292450 0.011385161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.272638063894 -594.272656449879 -0.000018385985 -594.272656214352 0.000000235527 -594.272656566315 -0.000000351962 -594.272656575168 -0.000000008853 -594.272656580233 -0.000000005065 -594.272656580487 -0.000000000254 -594.272656580538 -0.000000000051 -594.272656580530 0.000000000008 -594.272656581 9 5.912300022122e+02 -3.040808900629e+03 1.026493269006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 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 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 -18.785592 -13.997875 -9.956103 -9.946839 -9.940625 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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 27 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 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 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 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|27 H 1S|2S 1.13230 0.85941 0.93811 0.91228 0.96437 1.15281 1.31829 0.17784 0.37431 0.48240 1.15901 0.83143 0.80980 0.75408 0.99457 0.95256 1.21359 0.22225 0.19360 0.55796 1.17429 0.81386 0.74719 0.45941 0.89801 0.91274 0.81285 -0.09033 -0.21495 0.22361 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0.51474 0.27783 0.48652 0.17507 0.49738 0.19444 0.50766 0.28262 0.50868 0.26203 0.50870 0.26195 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 O N 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 -0.312126 -0.688846 0.263316 0.453775 0.108896 0.201651 -0.517760 -0.345842 -0.365603 -0.435514 -0.271077 -0.252237 -0.230717 -0.690570 0.232686 0.238406 0.198044 0.236879 0.223015 0.223783 0.207466 0.207431 0.338405 0.308184 0.209715 0.229294 0.229344 0.00000 -8.62105067e-01 -2.09783585e-01 1.77055489e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1913 -0.5332 0.0450 2.2556 -67.6152 -69.9329 -89.1302 -2.7667 -1.5207 1.8783 7.9442 5.6265 -13.5708 -2.7667 -1.5207 1.8783 -12.1407 -5.0432 -27.4950 8.3597 14.9582 -6.2340 -6.5958 5.9171 -9.8551 0.5813 -3248.0509 -702.3095 -131.3190 -38.8676 54.9841 8.9263 -15.9847 86.9218 -36.7232 -690.3248 -661.9863 -179.5394 1.0558 25.7451 1.1205 0 -594.2726566 5.051E-9 5.017E-5 5.906354,4.183195,-10.0895491,-2.0569836,-1.1306346,1.3964759 C01 [X(C12H13N1O1)] -0.8621051 -0.2097836 0.0177055 @ -0.000095440 -0.000176815 -0.000015884 -0.000003932 0.000019381 -0.000030335 0.000010009 0.000097461 -0.000014793 -0.000040903 -0.000103860 -0.000017840 -0.000037899 -0.000014894 0.000053406 0.000268058 0.000113529 -0.000000461 0.000016459 0.000003889 0.000003135 -0.000062652 -0.000025686 -0.000016675 0.000001845 -0.000017358 0.000013263 0.000008344 0.000010813 -0.000001288 -0.000022605 -0.000020641 0.000008917 -0.000012843 0.000011369 -0.000001490 -0.000073702 0.000158511 0.000043917 0.000034387 0.000010177 -0.000013433 0.000013769 -0.000006443 -0.000017873 0.000004322 -0.000014037 -0.000020364 -0.000001894 0.000004516 -0.000000421 0.000002183 -0.000011986 -0.000014865 -0.000003345 0.000007054 0.000009229 -0.000004036 -0.000015328 -0.000001394 -0.000021966 -0.000019922 -0.000030431 0.000023679 -0.000032102 -0.000007033 0.000000197 0.000002612 0.000006290 -0.000000083 -0.000003490 0.000049231 -0.000000708 -0.000004763 0.000010976 -0.000013707 0.000006664 0.000009518 0.000012464 0.000021350 -0.000003304 174.13449999999995 AuxInfo=1/0/N:14,13,12,11,10,9,7,8,4,3,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27ONC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s4;s6s7;s3;s4;s9;s10s11;s1;s13;s7;s8;s9;s10;s11;s12;s13;s13;s2;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000067040 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,7,8,4,3,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27ONC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s4;s6s7;s3;s4;s9;s10s11;s1;s13;s7;s8;s9;s10;s11;s12;s13;s13;s2;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2277.inp" -scrdir="/scratch/" chk=000067040-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 000067040 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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| 0.000271 0.000051 0.009016 0.001791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.632515e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 828.8129933728 166 388 166 50 50 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 27 27 27 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 0 174.13449999999995 AuxInfo=1/0/N:14,13,12,11,10,9,7,8,4,3,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27ONC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s4;s6s7;s3;s4;s9;s10s11;s1;s13;s7;s8;s9;s10;s11;s12;s13;s13;s2;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.642857 0.000000 3.710507 2.490484 0.000000 4.251121 3.793386 1.452930 0.000000 2.373424 1.390973 1.442988 2.497298 0.000000 1.416727 2.408563 2.464519 2.837547 1.417974 0.000000 3.772937 4.255003 2.492903 1.428884 2.865704 2.444984 0.000000 2.513431 3.723657 2.859430 2.455251 2.476343 1.419885 1.400582 0.000000 4.895150 2.968506 1.435786 2.482675 2.521857 3.796859 3.790695 4.294426 0.000000 5.685746 4.975080 2.485761 1.435673 3.801015 4.273082 2.498985 3.775223 2.828783 0.000000 6.150488 4.364797 2.468931 2.855790 3.797956 4.933042 4.284651 5.132606 1.396837 2.446296 0.000000 6.487760 5.209573 2.862901 2.468994 4.305661 5.128826 3.777205 4.924236 2.452235 1.395348 1.431654 0.000000 1.471156 4.112885 4.937557 5.167675 3.730408 2.475804 4.320505 2.920487 6.228810 6.580480 7.406438 7.560977 0.000000 2.410787 4.748337 6.120376 6.553191 4.771175 3.744971 5.812894 4.419440 7.286493 7.983935 8.559636 8.870981 1.527126 0.000000 4.675598 5.350030 3.483004 2.185424 3.960894 3.439838 1.095190 2.169351 4.665561 2.728940 4.919170 4.119647 4.982129 6.507150 0.000000 2.785841 4.592727 3.953679 3.445188 3.463054 2.184988 2.162361 1.094262 5.388661 4.658261 6.199562 5.894805 2.599497 4.116548 2.493626 0.000000 5.036005 2.668127 2.203750 3.484843 2.775401 4.181746 4.689745 4.962383 1.096785 3.925180 2.146871 3.436587 6.463951 7.332788 5.638466 6.042000 0.000000 6.309592 5.933214 3.473450 2.181611 4.675035 4.899479 2.714142 4.108904 3.925746 1.096978 3.445482 2.166351 7.019332 8.489993 2.483185 4.805864 5.022155 0.000000 7.056652 5.022774 3.460274 3.951432 4.683431 5.911858 5.380304 6.203737 2.164141 3.435045 1.095663 2.192520 8.369264 9.450579 5.997014 7.278390 2.466036 4.346839 0.000000 7.569365 6.281780 3.958452 3.462427 5.401255 6.197980 4.663352 5.898867 3.439799 2.166588 2.192654 1.095600 8.608844 9.942865 4.821295 6.818076 4.330565 2.502418 2.519483 0.000000 2.117346 4.617596 5.129755 5.174134 4.068427 2.758117 4.197680 2.860464 6.466684 6.533377 7.560904 7.592083 1.109697 2.188045 4.729475 2.354574 6.798301 6.873161 8.556259 8.604545 0.000000 2.117287 4.617790 5.130498 5.174901 4.068881 2.758767 4.198450 2.861295 6.467429 6.534156 7.561614 7.592790 1.109613 2.187923 4.730301 2.355160 6.799130 6.874101 8.556976 8.605234 1.801668 0.000000 2.214201 1.016582 3.389253 4.569990 2.072809 2.560064 4.784457 3.977158 3.983172 5.844327 5.378609 6.181475 3.603138 3.964716 5.859658 4.664719 3.650373 6.745871 6.034661 7.262833 4.216285 4.215739 0.000000 3.652420 1.013018 2.737800 4.172557 2.111627 3.345296 4.899361 4.574822 2.687107 5.150550 4.039215 5.109341 5.120567 5.684820 5.984217 5.510314 2.041019 6.188470 4.503899 6.124791 5.615403 5.614030 1.756586 0.000000 3.382218 5.829693 7.049854 7.338475 5.754679 4.611801 6.446209 5.048861 8.276491 8.749284 9.510930 9.724811 2.170827 1.105172 7.008426 4.527697 8.381768 9.157756 10.436260 10.777379 2.533528 2.531917 5.067025 6.778684 0.000000 2.665464 4.658812 6.248230 6.810571 4.866247 4.015515 6.194214 4.842072 7.318656 8.235977 8.626141 9.037038 2.177166 1.103624 6.951351 4.663278 7.268550 8.807595 9.464855 10.116933 3.105590 2.533868 3.809804 5.527441 1.791756 0.000000 2.667555 4.661694 6.249861 6.811630 4.868310 4.016842 6.194723 4.842489 7.320567 8.236974 8.627926 9.038434 2.177458 1.103599 6.951406 4.663136 7.270668 8.808129 9.466788 10.118280 2.533025 3.105680 3.813703 5.532032 1.791817 1.790907 0.000000 C12H13NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,13,12,11,10,9,7,8,4,3,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27ONC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s4;s6s7;s3;s4;s9;s10s11;s1;s13;s7;s8;s9;s10;s11;s12;s13;s13;s2;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7977569 0.3856095 0.3188088 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= 6105 NPrTT= 31209 LenC2= 5642 LenP2D= 19219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.09D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -594.046183454307 -594.118730005187 -0.072546550880 -594.240259836211 -0.121529831024 -594.250462808779 -0.010202972568 -594.270921716015 -0.020458907236 -594.272547147607 -0.001625431593 -594.272643097379 -0.000095949771 -594.272675451996 -0.000032354618 -594.272699209873 -0.000023757877 -594.272699049339 0.000000160534 -594.272699520523 -0.000000471184 -594.272699546706 -0.000000026183 -594.272699562888 -0.000000016182 -594.272699563941 -0.000000001053 -594.272699564093 -0.000000000152 -594.272699564131 -0.000000000038 -594.272699564118 0.000000000013 -594.272699564 17 5.912297332199e+02 -3.040808258373e+03 1.026492832216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407276. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.90D-15 1.19D-09 XBig12= 6.04D+02 1.66D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.90D-15 1.19D-09 XBig12= 1.38D+02 2.57D+00. 81 vectors produced by pass 2 Test12= 6.90D-15 1.19D-09 XBig12= 6.92D-01 9.39D-02. 81 vectors produced by pass 3 Test12= 6.90D-15 1.19D-09 XBig12= 2.27D-04 2.49D-03. 54 vectors produced by pass 4 Test12= 6.90D-15 1.19D-09 XBig12= 3.64D-08 2.15D-05. 8 vectors produced by pass 5 Test12= 6.90D-15 1.19D-09 XBig12= 3.63D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 6.90D-15 1.19D-09 XBig12= 1.06D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 388 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.839 -3.086 153.319 0.004 0.005 65.766 436.362 -3.505 356.916 0.020 0.042 99.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1131.700S 2017-05-30T12:27:39.000+02:00 -18.78560 -13.99788 -9.95610 -9.94685 -9.94064 -9.90619 -9.90270 -9.89936 -9.89886 -9.89661 -9.89557 -9.89485 -9.89444 -9.88751 -0.95942 -0.83334 -0.77312 -0.73303 -0.69967 -0.68002 -0.65610 -0.63490 -0.57804 -0.55844 -0.53529 -0.52763 -0.48315 -0.47165 -0.46726 -0.42864 -0.42806 -0.41636 -0.40090 -0.38259 -0.37066 -0.36224 -0.35764 -0.34657 -0.34376 -0.33749 -0.32987 -0.30208 -0.29501 -0.29216 -0.27799 -0.27031 -0.25319 -0.21506 -0.19901 -0.14709 -0.05281 -0.02410 0.01344 0.04518 0.06708 0.07564 0.08449 0.09503 0.11762 0.12177 0.12840 0.14088 0.14433 0.15220 0.15732 0.16187 0.16582 0.17138 0.18383 0.19110 0.19928 0.20930 0.22039 0.23599 0.24488 0.25128 0.26018 0.26335 0.26769 0.26986 0.27713 0.28557 0.30093 0.31494 0.31731 0.32507 0.33891 0.35177 0.35976 0.36634 0.37132 0.37939 0.38247 0.38812 0.39244 0.40330 0.41658 0.41714 0.42546 0.43251 0.43634 0.44349 0.45420 0.46511 0.46983 0.48194 0.50406 0.51626 0.53864 0.54569 0.58272 0.59715 0.60378 0.63162 0.64898 0.65178 0.67508 0.72781 0.73735 0.76211 0.79138 0.80495 0.83018 0.83839 0.87252 0.87994 0.91431 0.92676 0.96007 0.97111 0.98535 1.00761 1.01524 1.03388 1.06675 1.06707 1.07838 1.08104 1.09108 1.15142 1.16384 1.18992 1.20271 1.21718 1.26549 1.28012 1.30457 1.32563 1.41998 1.46500 1.51364 1.80723 22.26288 22.48738 22.50325 22.57978 22.59496 22.61415 22.62658 22.68943 22.70056 22.75636 22.77860 22.80616 31.50906 41.57180 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 O N 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 -0.312087 -0.688757 0.263285 0.453817 0.108787 0.201536 -0.517803 -0.345770 -0.365614 -0.435558 -0.271059 -0.252217 -0.230660 -0.690571 0.232719 0.238400 0.198069 0.236902 0.223013 0.223781 0.207442 0.207426 0.338397 0.308179 0.209712 0.229292 0.229341 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 C C C C C C C C C C C C -0.312087 -0.042182 0.263285 0.453817 0.108787 0.201536 -0.285084 -0.107370 -0.167546 -0.198656 -0.048046 -0.028436 0.184208 -0.022227 0.00000 8.62323246e-01 2.09538896e-01 -3.96766885e-03 2.29838863e+02 -3.08642451e+00 1.53318631e+02 3.67260946e-03 4.98397758e-03 6.57662318e+01 0.0006 0.0007 0.0009 8.0685 12.9454 20.1306 43.7803 104.2110 114.3040 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.7721 104.1989 114.3018 123.9457 136.2687 236.2212 243.4274 281.4798 292.7505 301.0628 329.8861 335.5771 421.5800 458.2109 490.6063 494.9986 514.4698 549.4525 566.4849 591.3909 673.7406 702.3554 712.8085 737.6926 786.7307 789.5442 830.1401 830.5802 863.7569 866.6339 917.0597 933.4544 946.7016 979.5879 1027.1564 1042.2928 1091.8557 1113.0341 1128.6541 1138.7197 1157.4059 1174.7613 1204.0086 1236.6010 1263.6252 1268.6719 1290.4796 1368.0355 1395.4045 1397.8916 1410.1289 1425.4420 1450.8789 1462.1155 1477.0643 1483.7666 1494.3116 1522.8838 1583.4941 1596.4831 1622.4707 1632.7374 2954.1589 2995.3625 3010.8143 3093.3166 3102.6751 3112.5292 3119.2223 3135.7845 3138.2853 3158.8711 3162.6247 3571.5066 3722.5190 3.9431 1.7931 3.1965 3.4978 4.2055 3.9066 1.1675 3.7109 1.2876 4.7377 4.9378 3.2977 2.6813 4.5271 5.8646 1.1212 3.4543 5.5419 3.1901 5.2490 3.9158 5.4495 5.1198 1.3188 2.7628 1.4348 3.6894 1.0980 1.7787 4.0791 1.3400 2.3895 1.3982 1.3437 2.3761 2.6924 2.7026 2.1380 2.0089 1.4372 1.2690 1.1109 2.3617 1.7821 1.1400 1.7929 2.2794 1.3278 2.3974 1.5673 2.2536 5.5630 2.7635 1.0404 1.4095 1.6351 1.2277 3.8749 3.8068 5.1882 1.5187 6.3453 1.0554 1.0360 1.1074 1.0989 1.1014 1.0850 1.0879 1.0875 1.0939 1.1002 1.0955 1.0451 1.1030 0.0045 0.0115 0.0246 0.0317 0.0460 0.1284 0.0408 0.1732 0.0650 0.2530 0.3166 0.2188 0.2808 0.5600 0.8317 0.1619 0.5387 0.9858 0.6032 1.0816 1.0473 1.5839 1.5327 0.4228 1.0075 0.5270 1.4980 0.4463 0.7819 1.8050 0.6640 1.2267 0.7383 0.7597 1.4770 1.7233 1.8983 1.5606 1.5077 1.0980 1.0015 0.9033 2.0172 1.6056 1.0725 1.7002 2.2366 1.4641 2.7504 1.8045 2.6403 6.6597 3.4274 1.3104 1.8118 2.1209 1.6152 5.2947 5.6239 7.7910 2.3555 9.9663 5.4269 5.4764 5.9146 6.1954 6.2467 6.1933 6.2366 6.3003 6.3478 6.4683 6.4561 7.8541 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