Gaussian 09 GINC-KIMIK2032 CBGUSER 000070036 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:12,15,13,14,10,11,8,9,6,7,2,5,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:29OCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;;s4;s4;s5s6;s5s7;s3;s3;s5;s10;s11;s13s14;s2;s2;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23906.inp" -scrdir="/scratch/" chk=000070036.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070036 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 13 14 14 15 2 4 3 16 17 10 11 6 7 8 9 12 8 18 9 19 20 21 13 22 14 23 24 25 26 15 27 15 28 29 1.4268 1.3611 1.5005 1.0982 1.0983 1.3904 1.3904 1.3949 1.3948 1.3948 1.395 1.4912 1.3949 1.0845 1.3948 1.0866 1.087 1.0868 1.3949 1.0865 1.3949 1.0864 1.0953 1.0952 1.0945 1.3948 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 3 3 16 2 2 10 1 1 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 3 3 13 3 3 14 5 5 5 24 24 25 10 10 15 11 11 15 13 13 14 1 2 2 2 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 12 12 12 13 13 13 14 14 14 15 15 15 4 3 16 17 16 17 17 10 11 11 6 7 7 9 12 12 8 18 18 9 19 19 6 20 20 7 21 21 13 22 22 14 23 23 24 25 26 25 26 26 15 27 27 15 28 28 14 29 29 117.0747 109.0494 110.7586 110.8972 108.6662 108.2464 109.1585 119.6847 119.6819 120.6334 119.9553 120.0485 119.9962 120.0011 120.0143 119.9846 120.0032 124.1005 115.8962 120.0042 120.3174 119.6784 119.9973 120.6198 119.3828 119.9979 120.6919 119.3101 119.6873 120.9587 119.3538 119.6835 120.9667 119.3497 111.1503 111.1552 110.0664 106.9835 108.6903 108.6937 119.9973 120.0118 119.991 119.9987 120.0089 119.9924 120.0 119.9997 120.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 4 4 4 2 2 1 1 16 16 17 17 2 2 11 11 2 2 10 10 1 1 7 7 1 1 6 6 9 9 12 12 8 8 12 12 8 8 8 9 9 9 4 4 18 18 4 4 19 19 3 3 22 22 3 3 23 23 10 10 27 27 11 11 28 28 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 2 2 2 4 4 3 3 3 3 3 3 10 10 10 10 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 16 17 6 7 10 11 10 11 10 11 13 22 13 22 14 23 14 23 8 18 8 18 9 19 9 19 6 20 6 20 7 21 7 21 24 25 26 24 25 26 5 20 5 20 5 21 5 21 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29 -178.7047 61.7586 -59.6003 -0.0086 -179.9522 -90.0207 90.0008 30.8052 -149.1733 149.2373 -30.7412 -179.9819 0.1736 -0.0037 -179.8482 179.9821 -0.1785 0.0039 179.8433 -179.9483 -0.0827 -0.0047 179.8609 179.9481 -0.0646 0.0046 179.9918 -0.0045 179.908 -179.961 -0.0484 0.0044 -179.8779 179.9608 0.0785 -149.506 -30.4583 90.0215 30.5375 149.5853 -89.9349 0.0047 -179.9089 -179.8716 0.2147 -0.0044 179.8795 -179.9917 -0.1078 0.0017 -179.9578 179.8487 -0.1108 -0.0021 179.9547 -179.8441 0.1127 0.0 -179.9827 179.9595 -0.0232 0.0002 179.9829 -179.9566 0.026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6220 LenP2D= 20720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.49D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00757 0.01340 0.01573 0.01621 0.02003 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02164 0.02169 0.02174 0.02189 0.02191 0.02209 0.02250 0.05903 0.06608 0.07221 0.07317 0.10905 0.13843 0.14385 0.15832 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16033 0.16095 0.16541 0.19914 0.21838 0.22000 0.22001 0.22087 0.22674 0.23452 0.24148 0.24782 0.25006 0.27972 0.30612 0.32775 0.33510 0.33886 0.34204 0.34226 0.34341 0.34577 0.35170 0.35212 0.35221 0.35228 0.35258 0.35271 0.35272 0.35355 0.35869 0.41752 0.42293 0.42541 0.42990 0.45412 0.46460 0.46481 0.46543 0.46731 0.47073 0.47134 0.48081 0.53402 RFO step: Lambda=-4.71161261D-07. 1 2 3 0.00147997 0.00000141 0.00000000 0.00000086 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.80443 2.66095 2.85446 2.09643 2.09604 2.67824 2.67792 2.67509 2.68054 2.67148 2.68986 2.87120 2.67624 2.06749 2.65653 2.06837 2.07290 2.07350 2.66925 2.07244 2.66965 2.07264 2.09149 2.08599 2.09138 2.67330 2.07053 2.67287 2.07047 2.07091 2.03973 1.88340 1.90027 1.90152 1.94097 1.94017 1.89681 2.10274 2.10253 2.07789 2.18090 2.01205 2.09023 2.05285 2.12288 2.10746 2.08305 2.11866 2.08148 2.09263 2.06882 2.12174 2.12703 2.08259 2.07357 2.12060 2.08384 2.07875 2.10400 2.08484 2.09431 2.10464 2.08464 2.09388 1.94587 1.94495 1.94579 1.87852 1.86730 1.87759 2.09479 2.09362 2.09477 2.09414 2.09371 2.09533 2.09091 2.09597 2.09631 -3.13943 1.03507 -1.03098 0.00071 3.14141 -1.53395 1.59862 0.54910 -2.60152 2.66512 -0.48550 3.13035 -0.00306 -0.00234 -3.13575 -3.13080 0.00359 0.00190 3.13628 3.14036 -0.00024 -0.00030 -3.14090 -3.14056 0.00011 0.00019 3.14086 -0.00036 -3.14140 3.14012 -0.00092 0.00024 -3.14124 -3.14025 0.00146 -2.08443 0.01494 2.11307 1.05601 -3.12780 -1.02967 0.00040 3.14144 3.14102 -0.00112 -0.00016 3.14131 -3.14080 0.00068 0.00211 -3.14078 3.13548 -0.00741 -0.00122 3.14154 -3.13557 0.00719 -0.00140 3.13878 3.14149 -0.00151 0.00096 -3.13922 3.14138 0.00119 0.00014 0.00015 0.00003 -0.00003 -0.00003 0.00000 -0.00002 0.00010 -0.00016 0.00016 -0.00016 0.00007 -0.00007 0.00000 0.00016 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00003 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00017 0.00015 0.00000 0.00005 -0.00006 0.00002 0.00003 -0.00004 -0.00003 0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00006 0.00002 -0.00007 -0.00001 0.00007 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00044 -0.00032 0.00001 -0.00010 -0.00010 -0.00003 -0.00003 0.00002 -0.00003 0.00000 -0.00005 0.00008 0.00007 0.00002 0.00008 0.00002 -0.00003 -0.00004 0.00004 -0.00002 0.00004 -0.00002 -0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00014 -0.00016 -0.00019 0.00013 0.00003 0.00030 -0.00001 -0.00005 0.00006 -0.00003 0.00018 -0.00015 0.00002 -0.00006 0.00004 0.00012 0.00023 -0.00035 0.00011 0.00011 -0.00022 -0.00006 0.00008 -0.00002 -0.00003 0.00009 -0.00006 -0.00003 0.00010 -0.00007 -0.00003 0.00010 -0.00007 0.00010 -0.00004 -0.00018 0.00005 0.00009 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00036 0.00037 0.00021 0.00014 0.00029 -0.00039 -0.00036 -0.00059 -0.00056 -0.00008 -0.00006 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00014 -0.00013 -0.00029 0.00001 0.00008 0.00015 0.00022 0.00035 0.00020 0.00114 0.00099 -0.00033 -0.00019 -0.00111 -0.00097 -0.00555 -0.00544 -0.00560 -0.00473 -0.00463 -0.00478 -0.00012 0.00002 0.00003 0.00018 0.00009 -0.00005 0.00002 -0.00012 -0.00010 0.00000 -0.00007 0.00002 0.00005 -0.00001 0.00005 -0.00001 0.00016 0.00003 0.00006 -0.00006 -0.00014 -0.00001 -0.00008 0.00005 0.00010 0.00052 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00017 -0.00029 0.00034 -0.00028 0.00010 -0.00022 -0.00001 0.00021 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00013 0.00000 -0.00009 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00013 -0.00011 0.00022 0.00012 -0.00020 0.00011 0.00002 -0.00002 0.00000 0.00005 -0.00021 0.00015 0.00007 -0.00056 0.00049 -0.00009 0.00008 0.00001 -0.00004 0.00010 -0.00005 -0.00005 -0.00002 0.00006 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00052 0.00015 -0.00022 -0.00022 0.00032 0.00054 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00030 0.00030 0.00010 0.00017 -0.00013 0.00179 0.00165 0.00163 0.00149 0.00172 0.00158 -0.00013 0.00002 0.00001 0.00015 0.00007 -0.00002 -0.00007 -0.00015 0.00004 -0.00010 0.00036 0.00022 0.00005 0.00012 -0.00024 -0.00017 0.00012 -0.00027 0.00052 0.00013 0.00001 0.00009 -0.00039 -0.00031 0.00311 0.00257 0.00320 0.00353 0.00299 0.00362 -0.00031 0.00009 -0.00017 0.00022 0.00005 -0.00003 -0.00002 -0.00010 0.00029 0.00008 0.00015 -0.00007 -0.00017 -0.00002 -0.00009 0.00006 -0.00053 -0.00003 -0.00032 0.00018 0.00047 -0.00003 0.00032 -0.00018 0.00054 0.00021 0.00001 -0.00010 -0.00010 -0.00002 -0.00004 0.00019 -0.00032 0.00034 -0.00033 0.00018 -0.00015 0.00001 0.00029 0.00000 0.00002 -0.00007 0.00003 -0.00003 0.00003 -0.00002 -0.00019 -0.00001 -0.00008 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 -0.00027 -0.00027 0.00002 0.00025 -0.00016 0.00042 0.00001 -0.00007 0.00006 0.00003 -0.00003 0.00000 0.00009 -0.00062 0.00053 0.00003 0.00031 -0.00034 0.00006 0.00021 -0.00027 -0.00011 0.00007 0.00004 -0.00007 0.00014 -0.00007 -0.00004 0.00012 -0.00007 -0.00002 0.00011 -0.00009 -0.00042 0.00011 -0.00041 -0.00017 0.00041 0.00053 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00066 0.00067 0.00032 0.00032 0.00015 0.00140 0.00129 0.00104 0.00093 0.00163 0.00152 -0.00009 0.00003 0.00002 0.00014 0.00005 -0.00003 -0.00006 -0.00014 0.00006 -0.00023 0.00023 -0.00006 0.00006 0.00020 -0.00009 0.00005 0.00047 -0.00007 0.00166 0.00112 -0.00032 -0.00010 -0.00151 -0.00128 -0.00244 -0.00287 -0.00240 -0.00121 -0.00164 -0.00117 -0.00043 0.00011 -0.00014 0.00040 0.00014 -0.00008 0.00000 -0.00022 0.00019 0.00008 0.00008 -0.00004 -0.00012 -0.00003 -0.00003 0.00005 -0.00037 0.00000 -0.00025 0.00012 0.00033 -0.00004 0.00025 -0.00012 2.80497 2.66116 2.85448 2.09633 2.09594 2.67822 2.67788 2.67528 2.68022 2.67182 2.68953 2.87138 2.67609 2.06750 2.65682 2.06836 2.07292 2.07343 2.66929 2.07242 2.66969 2.07262 2.09131 2.08599 2.09130 2.67331 2.07052 2.67286 2.07046 2.07090 2.03981 1.88313 1.89999 1.90154 1.94121 1.94000 1.89722 2.10275 2.10246 2.07794 2.18093 2.01202 2.09023 2.05294 2.12226 2.10799 2.08307 2.11897 2.08114 2.09269 2.06902 2.12147 2.12692 2.08266 2.07361 2.12053 2.08398 2.07868 2.10396 2.08496 2.09424 2.10463 2.08474 2.09379 1.94545 1.94506 1.94538 1.87835 1.86771 1.87812 2.09479 2.09365 2.09474 2.09413 2.09373 2.09532 2.09092 2.09597 2.09629 -3.13877 1.03575 -1.03067 0.00102 3.14156 -1.53255 1.59991 0.55014 -2.60059 2.66676 -0.48397 3.13026 -0.00303 -0.00232 -3.13561 -3.13075 0.00356 0.00184 3.13614 3.14042 -0.00047 -0.00008 -3.14097 -3.14050 0.00031 0.00010 3.14090 0.00011 -3.14147 -3.14140 0.00020 -0.00009 -3.14134 3.14143 0.00018 -2.08687 0.01207 2.11068 1.05480 -3.12944 -1.03083 -0.00003 3.14155 3.14088 -0.00073 -0.00002 3.14123 -3.14080 0.00046 0.00230 -3.14070 3.13556 -0.00745 -0.00134 3.14151 -3.13560 0.00725 -0.00177 3.13879 3.14124 -0.00139 0.00129 -3.13926 -3.14156 0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000043 0.006652 0.001480 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.145240e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 13 14 14 15 2 4 3 16 17 10 11 6 7 8 9 12 8 18 9 19 20 21 13 22 14 23 24 25 26 15 27 15 28 29 1.484 1.4081 1.5105 1.1094 1.1092 1.4173 1.4171 1.4156 1.4185 1.4137 1.4234 1.5194 1.4162 1.0941 1.4058 1.0945 1.0969 1.0972 1.4125 1.0967 1.4127 1.0968 1.1068 1.1039 1.1067 1.4146 1.0957 1.4144 1.0956 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 3 3 16 2 2 10 1 1 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 3 3 13 3 3 14 5 5 5 24 24 25 10 10 15 11 11 15 13 13 14 1 2 2 2 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 12 12 12 13 13 13 14 14 14 15 15 15 4 3 16 17 16 17 17 10 11 11 6 7 7 9 12 12 8 18 18 9 19 19 6 20 20 7 21 21 13 22 22 14 23 23 24 25 26 25 26 26 15 27 27 15 28 28 14 29 29 116.8677 107.9107 108.8772 108.949 111.2091 111.1634 108.679 120.4779 120.4659 119.0542 124.9566 115.282 119.7614 117.6194 121.6323 120.7484 119.3497 121.3905 119.2597 119.8987 118.5344 121.5669 121.8696 119.3238 118.8067 121.5012 119.3952 119.1036 120.5504 119.4525 119.9954 120.5873 119.4409 119.9706 111.4903 111.4373 111.4854 107.6312 106.9885 107.5781 120.0225 119.9558 120.0217 119.9854 119.9608 120.0538 119.8002 120.0902 120.1096 -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 = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 4 4 4 2 2 1 1 16 16 17 17 2 2 11 11 2 2 10 10 1 1 7 7 1 1 6 6 9 9 12 12 8 8 12 12 8 8 8 9 9 9 4 4 18 18 4 4 19 19 3 3 22 22 3 3 23 23 10 10 27 27 11 11 28 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 2 2 2 4 4 3 3 3 3 3 3 10 10 10 10 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 16 17 6 7 10 11 10 11 10 11 13 22 13 22 14 23 14 23 8 18 8 18 9 19 9 19 6 20 6 20 7 21 7 21 24 25 26 24 25 26 5 20 5 20 5 21 5 21 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 -179.8761 59.3054 -59.0709 0.0406 179.9895 -87.8888 91.5939 31.4611 -149.0561 152.7004 -27.8169 179.356 -0.1754 -0.134 -179.6654 -179.3814 0.2057 0.1086 179.6957 179.9293 -0.0138 -0.0174 -179.9606 -179.9408 0.006 0.0109 179.9578 -0.0205 -179.9889 -180.0843 -0.0527 0.0136 -179.9796 180.0768 0.0836 -119.4292 0.8561 121.0702 60.5051 -179.2097 -58.9955 0.0227 179.9913 179.9671 -0.0643 -0.0092 179.9841 -179.9544 0.0389 0.1209 -179.9534 179.6498 -0.4245 -0.0702 179.9971 -179.6551 0.4122 -0.0804 179.839 179.9939 -0.0867 0.0552 -179.8642 -180.0122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:12,15,13,14,10,11,8,9,6,7,2,5,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:29OCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;;s4;s4;s5s6;s5s7;s3;s3;s5;s10;s11;s13s14;s2;s2;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.426780 0.000000 2.384231 1.500464 0.000000 1.361072 2.378230 3.653551 0.000000 4.150843 4.964912 6.374328 2.789772 0.000000 2.386242 2.707675 4.195130 1.394875 2.415929 0.000000 2.387328 3.671197 4.768622 1.394836 2.416006 2.415915 0.000000 3.658300 4.102352 5.589424 2.416086 1.394776 1.394936 2.789748 0.000000 3.658904 4.793203 6.031688 2.415968 1.394967 2.789695 1.394825 2.416002 0.000000 3.213490 2.500177 1.390388 4.462325 7.150553 5.040561 5.479653 6.404468 6.755392 0.000000 3.213291 2.500156 1.390406 4.447291 7.122881 5.014699 5.467035 6.373885 6.735464 2.415886 0.000000 5.642012 6.417776 7.848567 4.280941 1.491169 3.781694 3.781490 2.499946 2.499736 8.614146 8.582803 0.000000 4.436135 3.781998 2.408296 5.746677 8.482250 6.396273 6.678226 7.770167 8.003769 1.394871 2.789733 9.956932 0.000000 4.435969 3.781960 2.408268 5.734994 8.458924 6.375898 6.667861 7.744966 7.986943 2.789663 1.394874 9.929819 2.415986 0.000000 4.935062 4.281305 2.780840 6.285945 9.064213 6.966679 7.198297 8.358172 8.552086 2.415920 2.416007 10.551744 1.394832 1.394909 0.000000 2.086216 1.098152 2.124161 2.697606 4.983885 2.687774 4.013847 4.000727 4.989201 2.614720 3.339735 6.372848 3.983638 4.492932 4.748063 0.000000 2.087995 1.098256 2.118841 2.684572 4.961655 2.659488 4.005824 3.972268 4.975154 3.335832 2.607023 6.348866 4.487695 3.975908 4.741237 1.789892 0.000000 2.697220 2.412100 3.883888 2.195016 3.369254 1.084514 3.424432 2.107949 3.872207 4.736036 4.709089 4.607584 6.083051 6.062080 6.645509 2.200770 2.165734 0.000000 2.635824 4.053126 4.868094 2.157851 3.398525 3.402737 1.086574 3.876310 2.151047 5.479331 5.475600 4.649343 6.537922 6.534779 7.006030 4.517578 4.517377 4.336008 0.000000 4.531468 4.718509 6.217342 3.396900 2.161304 2.148293 3.876653 1.086952 3.405179 7.027865 6.992511 2.717701 8.401661 8.372099 8.996576 4.482779 4.449738 2.402066 4.963225 0.000000 4.531520 5.763737 6.914714 3.396138 2.162104 3.876430 2.147282 3.405476 1.086794 7.590641 7.572153 2.718474 8.783295 8.767310 9.315048 5.995291 5.983460 4.958973 2.464850 4.310825 0.000000 3.310599 2.717944 2.160551 4.377370 6.894705 4.878251 5.358470 6.163286 6.549874 1.086527 3.404802 8.312193 2.147573 3.876139 3.396163 2.430883 3.687591 4.602049 5.419780 6.760401 7.379797 0.000000 3.310325 2.718006 2.160576 4.350093 6.843543 4.830607 5.335509 6.106610 6.513257 3.404768 1.086437 8.254286 3.876118 2.147457 3.396137 3.689365 2.423290 4.552604 5.413095 6.694839 7.345923 4.309855 0.000000 6.123140 7.042529 8.417223 4.786458 2.145209 4.523260 4.025625 3.362395 2.655543 9.087531 9.195441 1.095310 10.406824 10.501181 11.052044 6.991428 7.102177 5.429371 4.720823 3.699871 2.471154 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5.987189 5.367452 3.866988 7.343825 10.128128 8.050921 8.207946 9.441507 9.575652 3.400212 3.400290 11.617462 2.154125 2.154200 1.086147 5.812706 5.805711 7.727917 7.949700 10.082344 10.304546 4.291361 4.291322 12.098846 12.022154 12.026808 2.480776 2.480902 0.000000 2.4920277 0.2181872 0.2164173 -9.90357 -9.90342 -9.90295 -9.90286 -9.89643 -9.89375 -9.89301 -9.89230 -9.89183 -9.87917 -0.98799 -0.79230 -0.77931 -0.71905 -0.68987 -0.68257 -0.67790 -0.63771 -0.59879 -0.55665 -0.55370 -0.53310 -0.51755 -0.48927 -0.46873 -0.43688 -0.42947 -0.41131 -0.40720 -0.39076 -0.38920 -0.37788 -0.37588 -0.37182 -0.36840 -0.33844 -0.33130 -0.32772 -0.31204 -0.30424 -0.30347 -0.30039 -0.26991 -0.26697 -0.23069 -0.22943 -0.22320 -0.18236 -0.04016 -0.03673 -0.03073 -0.01012 0.07189 0.09071 0.09353 0.10631 0.10798 0.11580 0.12584 0.13370 0.14186 0.14814 0.15373 0.15532 0.16442 0.16757 0.16899 0.17413 0.18164 0.18702 0.20342 0.21723 0.22079 0.22169 0.24227 0.25119 0.26223 0.26365 0.27044 0.27813 0.28586 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13222 0.85942 0.94071 0.88197 1.01606 1.14717 1.31071 0.18573 0.30003 0.45248 1.17428 0.81407 0.74189 0.68904 0.86318 0.79705 0.98129 0.09646 0.10210 0.21610 1.17432 0.81384 0.75733 0.36462 0.89982 0.78723 0.93173 -0.16049 0.16700 -0.22747 1.17436 0.81403 0.77835 0.24535 0.78284 0.96924 0.82743 -0.04493 -0.09293 0.18522 1.17433 0.81404 0.75754 0.34590 0.91038 0.92354 0.77943 -0.12395 -0.26085 0.20741 1.17426 0.81410 0.74831 0.50428 0.93976 0.92375 0.80360 0.02124 0.13225 0.28929 1.17430 0.81410 0.74904 0.52554 0.92601 0.93392 0.79082 0.04856 0.16172 0.24715 1.17435 0.81397 0.74926 0.55443 0.92717 0.93739 0.76867 0.11845 0.15374 0.24448 1.17436 0.81405 0.75302 0.52546 0.92719 0.93558 0.76915 0.11464 0.12326 0.24901 1.17436 0.81399 0.75503 0.53003 0.92201 0.77117 0.94052 0.09450 0.23201 0.17609 1.17436 0.81399 0.75493 0.53076 0.92228 0.77238 0.93901 0.09794 0.23696 0.16811 1.17415 0.81430 0.72551 0.71315 0.88787 0.93683 0.92966 0.15000 0.24877 0.23362 1.17438 0.81410 0.75629 0.50332 0.91831 0.76732 0.93971 0.03511 0.23067 0.09635 1.17438 0.81410 0.75632 0.50317 0.91780 0.76683 0.94070 0.03133 0.22573 0.10516 1.17439 0.81413 0.75687 0.51304 0.93498 0.76843 0.92008 0.15627 0.23340 -0.03339 0.51924 0.26944 0.51930 0.27128 0.52253 0.21565 0.51615 0.23291 0.52139 0.24402 0.52045 0.24028 0.52020 0.23746 0.52023 0.23759 0.51447 0.26393 0.51472 0.26327 0.51294 0.25310 0.52067 0.24655 0.52065 0.24659 0.52036 0.24472 0.3040 -1.2693 0.0000 1.3052 -75.8430 -86.2648 -85.6893 1.0089 -0.1876 -0.0621 6.7561 -3.6658 -3.0903 1.0089 -0.1876 -0.0621 30.0218 6.1851 0.8573 -20.7197 20.8661 1.8312 32.4607 0.4243 -0.4979 -2.2490 -5654.0883 -383.2714 -328.7730 73.3082 2.4062 -20.2801 3.2298 -3.8477 -3.3684 -1104.3671 -1048.2341 -141.0777 -3.7197 2.8231 2.4429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:12,15,13,14,10,11,8,9,6,7,2,5,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:29OCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;;s4;s4;s5s6;s5s7;s3;s3;s5;s10;s11;s13s14;s2;s2;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.484038 0.000000 2.421323 1.510517 0.000000 1.408116 2.464541 3.733159 0.000000 4.261258 5.168967 6.554247 2.856645 0.000000 2.504171 2.894504 4.382553 1.415595 2.473515 0.000000 2.387663 3.741745 4.802883 1.418480 2.468486 2.451425 0.000000 3.769750 4.309897 5.791782 2.444336 1.413686 1.416204 2.813851 0.000000 3.689341 4.908165 6.106175 2.444636 1.423413 2.821919 1.405775 2.427007 0.000000 3.251487 2.542038 1.417264 4.542300 7.321057 5.235905 5.496797 6.610676 6.810055 0.000000 3.285325 2.541737 1.417092 4.568817 7.342244 5.241885 5.538084 6.618113 6.845779 2.442844 0.000000 5.779907 6.661289 8.065980 4.375990 1.519374 3.870819 3.858080 2.561254 2.558523 8.819765 8.839996 0.000000 4.485529 3.841781 2.457423 5.839822 8.653530 6.609634 6.691393 7.989735 8.049097 1.412508 2.823518 10.159833 0.000000 4.510744 3.842039 2.457908 5.861028 8.671957 6.614788 6.725988 7.996299 8.079938 2.824321 1.412719 10.177878 2.447576 0.000000 5.003650 4.351187 2.840708 6.403240 9.259758 7.204195 7.233952 8.602779 8.619436 2.448668 2.448194 10.779131 1.414650 1.414421 0.000000 2.120952 1.109384 2.173677 2.735088 5.158334 2.822988 4.058050 4.175447 5.079549 2.706857 3.412814 6.592938 4.095081 4.593626 4.866647 0.000000 2.121715 1.109176 2.172945 2.734429 5.155930 2.820044 4.057970 4.172109 5.078418 3.423898 2.690922 6.590658 4.600863 4.084166 4.865214 1.802548 0.000000 2.800913 2.590412 4.086607 2.194148 3.452536 1.094067 3.452887 2.171920 3.915742 4.960443 4.949614 4.732642 6.334317 6.326150 6.918806 2.335017 2.330409 0.000000 2.561721 4.041583 4.801829 2.166419 3.466745 3.433495 1.094532 3.908220 2.187502 5.386534 5.440848 4.744833 6.431316 6.477594 6.919087 4.494811 4.495579 4.348015 0.000000 4.665058 4.956061 6.465890 3.432291 2.172711 2.169331 3.910738 1.096931 3.425481 7.288692 7.285906 2.768382 8.683874 8.681867 9.305375 4.691825 4.687840 2.479522 5.005038 0.000000 4.550717 5.868712 6.965958 3.434129 2.182487 3.919124 2.163481 3.424667 1.097247 7.612100 7.654872 2.761032 8.783851 8.821575 9.335429 6.081951 6.081129 5.012985 2.512581 4.337660 0.000000 3.324350 2.744659 2.177124 4.424263 7.032959 5.034813 5.350819 6.333568 6.578584 1.096690 3.436106 8.486196 2.178710 3.920997 3.442440 2.505885 3.754485 4.786926 5.313239 6.983280 7.379365 0.000000 3.383062 2.744069 2.176927 4.472572 7.072113 5.045769 5.426100 6.347275 6.644264 3.436151 1.096792 8.523525 3.920297 2.178717 3.441990 3.735670 2.475990 4.766769 5.410941 6.977964 7.457742 4.340899 0.000000 6.257499 7.213481 8.575247 4.888297 2.183008 4.517830 4.220153 3.291868 2.890103 9.187376 9.446539 1.106771 10.515881 10.743931 11.232426 7.063557 7.286858 5.406030 4.994107 3.532782 2.832755 8.752158 9.229424 0.000000 6.293085 6.973367 8.441798 4.893150 2.180129 4.084536 4.647827 2.670115 3.477263 9.221792 9.228995 1.103859 10.598224 10.604897 11.229561 6.806362 6.799628 4.749801 5.622712 2.415206 3.831865 8.868439 8.881685 1.784247 0.000000 6.257754 7.218082 8.577441 4.889203 2.182903 4.525236 4.213822 3.301073 2.880062 9.421910 9.215130 1.106713 10.720324 10.539161 11.231385 7.293913 7.070520 5.416506 4.984065 3.547826 2.813739 9.184146 8.803469 1.779192 1.783595 0.000000 5.293241 4.718060 3.448270 6.596220 9.342557 7.365132 7.383759 8.710483 8.718308 2.177444 3.919191 10.826219 1.095675 3.441165 2.180081 4.799292 5.554545 7.103172 7.085266 9.398428 9.413978 2.507892 5.015968 11.095847 11.274191 11.437870 0.000000 5.330833 4.718021 3.448596 6.629151 9.372416 7.372865 7.439055 8.720681 8.768472 3.919961 2.177662 10.855827 3.441389 1.095643 2.180192 5.542871 4.782939 7.089709 7.159524 9.394597 9.476108 5.016636 2.507809 11.476956 11.284831 11.134326 4.347941 0.000000 6.062345 5.447065 3.936586 7.467398 10.323295 8.296327 8.242745 9.692002 9.638319 3.441991 3.441816 11.842190 2.180985 2.180987 1.095879 5.942218 5.940824 8.012927 7.859634 10.400997 10.314058 4.348089 4.348007 12.279909 12.311738 12.278063 2.512280 2.512888 0.000000 2.4123285 0.2089015 0.2069813 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6181 LenP2D= 20478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.47D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -616.006297309701 -616.099870642997 -0.093573333296 -616.240175401752 -0.140304758755 -616.242045074032 -0.001869672280 -616.258533726357 -0.016488652325 -616.258868243750 -0.000334517393 -616.258880719139 -0.000012475388 -616.258888722543 -0.000008003404 -616.258904209014 -0.000015486471 -616.258904368507 -0.000000159494 -616.258904463699 -0.000000095192 -616.258904537923 -0.000000074224 -616.258904545479 -0.000000007557 -616.258904545634 -0.000000000155 -616.258904545652 -0.000000000018 -616.258904545656 -0.000000000005 -616.258904546 16 6.140594961661e+02 -3.180657806834e+03 1.076737823103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19598692e-01 -4.99374701e-01 -1.36959322e-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 27 28 29 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018654472 0.032447738 0.001172600 0.019866167 -0.013051377 -0.000117565 -0.021365491 -0.003557734 -0.000912302 -0.007983276 -0.012757403 -0.000516787 -0.016441587 -0.004729905 -0.002533500 -0.010444223 -0.019640138 -0.000135365 0.002680606 0.017336161 0.001297222 0.002503494 -0.000970513 0.000084361 0.007003294 0.006043090 0.000417036 0.003964036 0.001250658 -0.011867997 0.003673132 0.000044607 0.011882593 -0.008429429 -0.000666729 -0.002923116 0.005733854 0.002351061 -0.011029866 0.005475325 0.001231186 0.011369538 0.012409086 0.003340165 0.000353449 -0.005122703 -0.004571163 -0.005383314 -0.005441922 -0.004923712 0.004756755 0.007089561 -0.001370147 -0.000264632 0.005282341 0.003974187 -0.000018117 -0.003687905 -0.005055346 -0.000604068 -0.004317783 0.004259487 -0.000203152 -0.004904895 -0.000917831 -0.004738961 -0.005053971 -0.001423807 0.004600321 -0.004432518 0.004890862 -0.000398571 -0.003181576 -0.005782156 -0.000764026 -0.006784402 -0.000977475 0.006196884 0.003430756 0.001113813 -0.005627871 0.003300898 0.000517419 0.005762520 0.006524659 0.001595004 0.000145929 0.032447738 0.007927562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.268823892926 -616.272609380762 -0.003785487836 -616.272602424852 0.000006955910 -616.272612527613 -0.000010102761 -616.272609501615 0.000003025998 -616.272609543141 -0.000000041526 -616.272609730595 -0.000000187454 -616.272609820309 -0.000000089714 -616.272609832577 -0.000000012268 -616.272609832742 -0.000000000165 -616.272609832777 -0.000000000034 -616.272609832766 0.000000000011 -616.272609833 12 6.130216609570e+02 -3.146924679484e+03 1.060546113945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13238 0.85929 0.94862 0.90894 0.98295 1.12248 1.31070 0.20747 0.32317 0.46693 1.17438 0.81407 0.74089 0.71104 0.84220 0.78528 0.97320 0.09150 0.10573 0.22169 1.17438 0.81393 0.75578 0.39688 0.88446 0.78659 0.91792 -0.14476 0.15780 -0.21989 1.17446 0.81406 0.77623 0.30969 0.76174 0.95711 0.81245 -0.05098 -0.09112 0.19691 1.17440 0.81409 0.75551 0.38460 0.89548 0.90933 0.77407 -0.11875 -0.24028 0.21057 1.17432 0.81416 0.74691 0.51843 0.92203 0.91286 0.80332 0.03355 0.11933 0.29001 1.17435 0.81411 0.74983 0.54417 0.92078 0.92346 0.78231 0.05469 0.15472 0.24923 1.17440 0.81402 0.75054 0.56116 0.91256 0.92926 0.76457 0.12183 0.14483 0.25358 1.17440 0.81408 0.75229 0.54316 0.91918 0.92661 0.76299 0.07739 0.11050 0.25204 1.17441 0.81404 0.75497 0.55002 0.90742 0.76835 0.92938 0.09121 0.22700 0.16858 1.17441 0.81404 0.75494 0.55021 0.90731 0.77069 0.92698 0.09211 0.23972 0.16240 1.17420 0.81433 0.72324 0.72970 0.87326 0.93189 0.92325 0.15040 0.25886 0.23046 1.17442 0.81415 0.75601 0.51744 0.90283 0.77037 0.93023 0.03921 0.22988 0.09290 1.17442 0.81415 0.75597 0.51765 0.90315 0.76902 0.93131 0.04300 0.21924 0.09962 1.17443 0.81417 0.75684 0.53055 0.92176 0.76800 0.90886 0.15391 0.23239 -0.02926 0.51355 0.27669 0.51381 0.27637 0.51758 0.23546 0.51201 0.23924 0.51691 0.25762 0.51608 0.25519 0.51556 0.24936 0.51564 0.25017 0.50828 0.26354 0.51159 0.26629 0.50835 0.26389 0.51590 0.25655 0.51591 0.25639 0.51577 0.25441 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.262915 -0.459982 0.476917 0.339438 0.440973 -0.334893 -0.367645 -0.426762 -0.332640 -0.385394 -0.392802 -0.809600 -0.227422 -0.227522 -0.231648 0.209762 0.209814 0.246956 0.248758 0.225471 0.228729 0.235082 0.234194 0.228179 0.222119 0.227763 0.227547 0.227701 0.229821 0.00000 1.53661985e-01 -4.70161470e-01 -3.25869455e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3906 -1.1950 -0.0828 1.2600 -74.1705 -86.0907 -86.2213 1.3340 0.1604 -0.2896 7.9903 -3.9299 -4.0605 1.3340 0.1604 -0.2896 20.1180 7.8533 -0.4616 -20.1788 27.5480 2.1391 33.9888 2.8818 -0.2231 -4.5006 -5832.3017 -403.1481 -335.2771 78.4520 7.3211 -42.9497 6.4614 -3.0225 -4.0102 -1152.5006 -1097.8486 -144.5443 -6.4238 -2.9855 -11.4001 0 -616.2726098 4.702E-9 9.22E-5 5.9406232,-2.9217492,-3.0188739,0.9918178,0.1192412,-0.2152929 C01 [X(C14H14O1)] 0.153662 -0.4701615 -0.0325869 @ 0.000072356 0.000115298 -0.000018596 0.000030154 -0.000207676 -0.000017916 0.000059713 0.000034481 0.000031762 -0.000227767 0.000220628 0.000002073 0.000081457 0.000478045 -0.000022075 -0.000053456 -0.000035627 0.000035357 0.000289294 -0.000159457 0.000006264 0.000097903 -0.000213860 -0.000040369 -0.000228262 -0.000121590 -0.000018234 -0.000054072 -0.000010902 -0.000003251 -0.000058075 -0.000035011 -0.000015001 -0.000197257 -0.000085322 0.000107773 0.000007032 0.000018578 -0.000010619 0.000019120 0.000021913 0.000013061 0.000012511 -0.000019612 0.000003165 -0.000000563 0.000034193 0.000014566 0.000033128 0.000043410 0.000006006 -0.000045041 -0.000030142 -0.000000092 -0.000032783 0.000014649 -0.000004738 -0.000001134 -0.000006071 0.000005763 0.000023627 -0.000019482 -0.000007186 0.000017760 0.000004460 0.000002758 0.000015780 0.000012723 0.000003953 0.000063146 -0.000060248 -0.000001379 -0.000000238 -0.000007600 -0.000056272 0.000076624 0.000001271 -0.000024014 0.000002676 0.000000602 0.000006118 0.000000418 0.000007841 -0.000001736 -0.000004052 0.000004507 0.000002860 184.14919999999995 AuxInfo=1/0/N:12,15,13,14,10,11,8,9,6,7,2,5,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:29OCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;;s4;s4;s5s6;s5s7;s3;s3;s5;s10;s11;s13s14;s2;s2;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000070036 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:12,15,13,14,10,11,8,9,6,7,2,5,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:29OCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;;s4;s4;s5s6;s5s7;s3;s3;s5;s10;s11;s13s14;s2;s2;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27403.inp" -scrdir="/scratch/" chk=000070036-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 000070036 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000473 0.000092 0.096749 0.032171 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.429704e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.0843199570 178 416 178 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:12,15,13,14,10,11,8,9,6,7,2,5,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:29OCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;;s4;s4;s5s6;s5s7;s3;s3;s5;s10;s11;s13s14;s2;s2;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.484038 0.000000 2.421322 1.510517 0.000000 1.408116 2.464541 3.733159 0.000000 4.261259 5.168967 6.554247 2.856646 0.000000 2.504171 2.894504 4.382553 1.415594 2.473515 0.000000 2.387663 3.741744 4.802883 1.418480 2.468486 2.451425 0.000000 3.769751 4.309898 5.791782 2.444336 1.413686 1.416205 2.813852 0.000000 3.689341 4.908165 6.106175 2.444636 1.423413 2.821918 1.405775 2.427007 0.000000 3.251487 2.542038 1.417264 4.542300 7.321058 5.235905 5.496798 6.610676 6.810055 0.000000 3.285325 2.541737 1.417092 4.568817 7.342245 5.241885 5.538084 6.618113 6.845780 2.442843 0.000000 5.779907 6.661288 8.065979 4.375990 1.519373 3.870818 3.858079 2.561253 2.558523 8.819765 8.839996 0.000000 4.485528 3.841780 2.457423 5.839821 8.653530 6.609633 6.691393 7.989735 8.049097 1.412507 2.823518 10.159832 0.000000 4.510744 3.842039 2.457907 5.861027 8.671957 6.614787 6.725987 7.996299 8.079937 2.824321 1.412718 10.177877 2.447576 0.000000 5.003650 4.351187 2.840709 6.403240 9.259759 7.204195 7.233952 8.602780 8.619437 2.448668 2.448194 10.779131 1.414650 1.414421 0.000000 2.120952 1.109384 2.173677 2.735088 5.158335 2.822987 4.058050 4.175448 5.079548 2.706857 3.412814 6.592937 4.095081 4.593625 4.866647 0.000000 2.121715 1.109176 2.172945 2.734429 5.155931 2.820044 4.057970 4.172109 5.078419 3.423899 2.690922 6.590657 4.600863 4.084166 4.865214 1.802548 0.000000 2.800913 2.590412 4.086607 2.194148 3.452537 1.094067 3.452887 2.171921 3.915742 4.960443 4.949614 4.732641 6.334316 6.326149 6.918806 2.335017 2.330409 0.000000 2.561721 4.041583 4.801830 2.166419 3.466746 3.433495 1.094532 3.908220 2.187502 5.386535 5.440848 4.744832 6.431316 6.477595 6.919087 4.494811 4.495580 4.348016 0.000000 4.665058 4.956061 6.465890 3.432291 2.172711 2.169331 3.910738 1.096931 3.425481 7.288692 7.285906 2.768381 8.683874 8.681867 9.305376 4.691825 4.687840 2.479523 5.005038 0.000000 4.550718 5.868712 6.965958 3.434129 2.182487 3.919124 2.163481 3.424667 1.097247 7.612101 7.654872 2.761032 8.783851 8.821575 9.335429 6.081951 6.081129 5.012985 2.512581 4.337660 0.000000 3.324350 2.744659 2.177124 4.424263 7.032960 5.034813 5.350819 6.333569 6.578583 1.096690 3.436106 8.486196 2.178709 3.920997 3.442440 2.505884 3.754484 4.786925 5.313240 6.983280 7.379365 0.000000 3.383061 2.744069 2.176927 4.472572 7.072114 5.045770 5.426101 6.347276 6.644264 3.436150 1.096792 8.523525 3.920296 2.178716 3.441990 3.735670 2.475990 4.766770 5.410942 6.977965 7.457742 4.340898 0.000000 6.257500 7.213481 8.575247 4.888297 2.183008 4.517830 4.220153 3.291868 2.890103 9.187377 9.446539 1.106771 10.515880 10.743931 11.232426 7.063557 7.286858 5.406030 4.994107 3.532782 2.832755 8.752158 9.229424 0.000000 6.293086 6.973367 8.441798 4.893151 2.180128 4.084536 4.647828 2.670115 3.477263 9.221793 9.228996 1.103859 10.598224 10.604897 11.229561 6.806362 6.799629 4.749801 5.622711 2.415206 3.831865 8.868440 8.881686 1.784247 0.000000 6.257754 7.218082 8.577440 4.889203 2.182902 4.525236 4.213822 3.301073 2.880062 9.421910 9.215130 1.106713 10.720323 10.539161 11.231385 7.293913 7.070520 5.416506 4.984064 3.547826 2.813739 9.184146 8.803469 1.779192 1.783595 0.000000 5.293241 4.718060 3.448270 6.596219 9.342557 7.365131 7.383759 8.710483 8.718308 2.177444 3.919191 10.826219 1.095675 3.441165 2.180081 4.799291 5.554545 7.103172 7.085266 9.398428 9.413978 2.507891 5.015967 11.095847 11.274191 11.437870 0.000000 5.330832 4.718021 3.448596 6.629151 9.372417 7.372865 7.439055 8.720682 8.768472 3.919960 2.177662 10.855827 3.441388 1.095643 2.180192 5.542871 4.782939 7.089709 7.159524 9.394598 9.476109 5.016635 2.507809 11.476956 11.284831 11.134326 4.347940 0.000000 6.062345 5.447065 3.936587 7.467399 10.323296 8.296327 8.242745 9.692003 9.638319 3.441991 3.441816 11.842190 2.180985 2.180988 1.095879 5.942218 5.940824 8.012927 7.859635 10.400997 10.314059 4.348089 4.348006 12.279909 12.311739 12.278063 2.512280 2.512887 0.000000 C14H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:12,15,13,14,10,11,8,9,6,7,2,5,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:29OCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;;s4;s4;s5s6;s5s7;s3;s3;s5;s10;s11;s13s14;s2;s2;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4123290 0.2089015 0.2069813 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6181 LenP2D= 20478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.47D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -616.044269414312 -616.126168802206 -0.081899387895 -616.251797742990 -0.125628940784 -616.254022398416 -0.002224655426 -616.272019504213 -0.017997105797 -616.272549488567 -0.000529984354 -616.272566637914 -0.000017149347 -616.272578717041 -0.000012079126 -616.272591870306 -0.000013153266 -616.272591910915 -0.000000040608 -616.272592070305 -0.000000159390 -616.272592116939 -0.000000046634 -616.272592124342 -0.000000007404 -616.272592124529 -0.000000000186 -616.272592124566 -0.000000000037 -616.272592124544 0.000000000022 -616.272592125 16 6.130217587214e+02 -3.146924915567e+03 1.060546244764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782569. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.36D-15 1.11D-09 XBig12= 3.99D+02 1.09D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.36D-15 1.11D-09 XBig12= 1.07D+02 2.46D+00. 87 vectors produced by pass 2 Test12= 7.36D-15 1.11D-09 XBig12= 3.96D-01 7.09D-02. 87 vectors produced by pass 3 Test12= 7.36D-15 1.11D-09 XBig12= 1.39D-04 1.49D-03. 59 vectors produced by pass 4 Test12= 7.36D-15 1.11D-09 XBig12= 1.98D-08 1.42D-05. 9 vectors produced by pass 5 Test12= 7.36D-15 1.11D-09 XBig12= 1.36D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 7.36D-15 1.11D-09 XBig12= 7.28D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 418 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.132 -9.990 115.455 1.714 0.824 111.339 376.033 -29.672 228.651 4.932 1.427 212.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1217.400S 2017-06-10T15:13:36.000+02:00 -18.78371 -9.95583 -9.95578 -9.91887 -9.91097 -9.91023 -9.91012 -9.90991 -9.90980 -9.90548 -9.90073 -9.90018 -9.89886 -9.89664 -9.88737 -0.95756 -0.78260 -0.76936 -0.71089 -0.68402 -0.67796 -0.67157 -0.63086 -0.59826 -0.55103 -0.55040 -0.52882 -0.51488 -0.47492 -0.46456 -0.42870 -0.42380 -0.41166 -0.40736 -0.38691 -0.38150 -0.37494 -0.37113 -0.36883 -0.36589 -0.33855 -0.32682 -0.32359 -0.31276 -0.31035 -0.30217 -0.29887 -0.27376 -0.26247 -0.22945 -0.22835 -0.22087 -0.18253 -0.04866 -0.04104 -0.03293 -0.01746 0.05991 0.08535 0.08987 0.10145 0.10349 0.10520 0.11936 0.12871 0.13594 0.13884 0.14848 0.15041 0.15779 0.15918 0.15934 0.16447 0.18050 0.18622 0.19012 0.20401 0.20688 0.21735 0.23273 0.25158 0.25381 0.25873 0.26493 0.27553 0.28505 0.28976 0.29505 0.31110 0.31310 0.32780 0.33014 0.33176 0.33861 0.35529 0.35762 0.36221 0.36268 0.36578 0.37323 0.38303 0.39230 0.39771 0.40181 0.40513 0.40692 0.41959 0.42358 0.42658 0.43111 0.43725 0.43937 0.45451 0.47177 0.47598 0.49414 0.49868 0.51564 0.54595 0.55078 0.60623 0.61284 0.61973 0.62419 0.63442 0.65463 0.66091 0.66273 0.72998 0.73202 0.73343 0.77241 0.82428 0.84678 0.85996 0.88607 0.89815 0.91111 0.92091 0.92672 0.95929 0.96842 0.99295 1.01831 1.02821 1.03766 1.05124 1.06863 1.08918 1.10040 1.11428 1.14784 1.16078 1.18141 1.24682 1.26088 1.27486 1.29900 1.33613 1.35932 1.46485 1.49503 1.80831 22.28776 22.32969 22.51810 22.53700 22.54931 22.57938 22.60492 22.61579 22.65753 22.66400 22.66594 22.70691 22.77526 22.78754 41.57194 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.262915 -0.460014 0.476982 0.339521 0.441071 -0.334910 -0.367661 -0.426803 -0.332678 -0.385459 -0.392852 -0.809623 -0.227441 -0.227488 -0.231633 0.209759 0.209802 0.246939 0.248764 0.225465 0.228736 0.235102 0.234214 0.228176 0.222114 0.227759 0.227565 0.227683 0.229822 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C C C C C C C -0.262915 -0.040453 0.476982 0.339521 0.441071 -0.087971 -0.118897 -0.201338 -0.103942 -0.150357 -0.158638 -0.131573 0.000124 0.000195 -0.001810 0.00000 -1.47442504e-01 -4.68786950e-01 6.59056289e-02 2.35131613e+02 -9.99020351e+00 1.15454864e+02 1.71440388e+00 8.24092125e-01 1.11338937e+02 -15.6784 -9.8681 -5.7615 -0.0007 -0.0007 -0.0005 7.8782 29.1580 41.8703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.1740 29.1352 41.8013 58.0335 88.1975 151.5377 152.5740 232.2590 312.6236 321.8279 347.7784 402.2053 406.5189 413.7816 478.9050 507.9939 508.3150 596.3042 617.2862 634.1025 700.1153 710.6740 723.0944 767.3163 807.5700 808.6521 829.3283 847.7633 852.9834 922.0400 928.5700 947.2852 962.9741 976.1811 980.5486 985.0287 991.0502 997.3402 1005.9716 1026.9749 1046.6358 1090.1441 1121.0430 1172.8526 1177.3187 1187.7343 1194.4547 1211.3491 1222.6879 1229.2531 1305.9634 1326.5060 1355.6953 1375.0683 1387.3734 1399.1611 1415.3182 1440.8297 1470.2141 1477.4878 1480.9723 1487.0871 1501.6179 1584.3531 1597.4769 1618.0648 1626.3057 2955.5954 2972.0892 3013.8661 3048.0755 3079.6544 3120.1319 3121.9031 3122.8853 3124.3974 3136.3367 3148.7609 3157.8894 3163.4739 3164.8529 3.5243 4.6364 1.0600 4.5410 3.6619 4.9620 4.3427 4.7565 3.0241 3.3022 2.7212 2.7999 3.8572 2.9452 6.1171 3.4764 2.5080 5.0953 6.3431 6.7796 2.1198 3.0159 2.4555 2.4587 1.4289 5.2009 1.3556 3.5548 1.2472 1.8795 1.3259 4.0664 1.3478 1.3920 1.5763 1.4634 5.7138 1.3470 2.6244 2.1795 1.5259 1.5030 1.2607 1.0535 1.3801 1.1141 1.0890 2.0812 3.9423 2.5022 1.2916 1.2692 1.5767 3.2155 8.4525 1.2483 3.5245 2.1886 1.0462 1.1015 1.1429 2.4155 2.4663 6.4040 6.1369 6.2047 6.4220 1.0557 1.0373 1.1072 1.0977 1.0984 1.0894 1.0852 1.0889 1.0882 1.0921 1.0964 1.0941 1.0953 1.1017 0.0005 0.0023 0.0011 0.0090 0.0168 0.0671 0.0596 0.1512 0.1741 0.2015 0.1939 0.2669 0.3756 0.2971 0.8266 0.5286 0.3818 1.0675 1.4240 1.6061 0.6122 0.8975 0.7565 0.8529 0.5490 2.0038 0.5493 1.5053 0.5347 0.9414 0.6736 2.1499 0.7364 0.7816 0.8929 0.8366 3.3065 0.7894 1.5648 1.3543 0.9849 1.0524 0.9335 0.8538 1.1270 0.9260 0.9154 1.7993 3.4724 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