Gaussian 09 GINC-KIMIK2034 CBGUSER 000029245 EM64L-G09RevD.01 3-May-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 216.1479999999999 0 1 AuxInfo=1/0/N:14,12,15,16,10,8,9,13,11,6,4,5,7,17,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29OOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s1s6;s8;s7;s10s12;s9;s13s15;s2s3s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6629.inp" -scrdir="/scratch/" chk=000029245.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 000029245 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 16 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 15.9949146 15.9949146 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 0 0 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 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 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 11 28 17 29 17 5 6 8 7 9 10 11 13 17 12 18 15 19 14 20 21 22 14 23 16 24 25 16 26 27 1.421 0.9725 1.3598 0.981 1.2331 1.4501 1.3945 1.3945 1.395 1.3949 1.3949 1.4953 1.395 1.4583 1.3949 1.0876 1.3949 1.0876 1.3948 1.0869 1.0935 1.0965 1.3946 1.086 1.3948 1.0869 1.0861 1.3947 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 5 5 6 4 4 7 4 4 10 5 5 13 4 4 12 5 5 15 6 6 14 1 1 1 6 6 21 8 8 14 7 7 16 10 10 12 9 9 16 13 13 15 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 29 6 8 8 7 9 9 10 11 11 13 17 17 12 18 18 15 19 19 14 20 20 6 21 22 21 22 22 14 23 23 16 24 24 12 25 25 16 26 26 15 27 27 3 7 7 107.077 111.8555 121.05 118.899 120.051 121.2282 118.7778 119.994 119.9694 121.5239 118.5067 119.9915 121.7575 118.2509 119.9719 121.0509 118.9772 120.0036 121.0466 118.9498 120.0041 120.8488 119.147 109.2539 109.2573 108.2185 113.3242 110.3745 106.2635 120.0035 120.0037 119.9927 120.0068 121.9085 118.0786 120.0001 120.0027 119.9973 120.0022 120.0094 119.9883 120.0018 120.0244 119.9734 122.4042 112.3247 125.2711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 28 28 28 29 29 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 11 11 4 4 4 10 10 10 5 5 17 17 5 5 13 13 4 4 18 18 5 5 19 19 6 6 20 20 8 8 23 23 7 7 24 24 9 9 26 26 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 11 11 11 17 17 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 17 17 17 17 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 6 21 22 3 7 7 9 7 9 10 11 10 11 12 18 12 18 13 17 13 17 15 19 15 19 14 20 14 20 1 21 22 1 21 22 16 24 16 24 2 3 2 3 14 23 14 23 16 26 16 26 12 25 12 25 10 25 10 25 15 27 15 27 13 27 13 27 -179.021 56.488 -58.8083 -0.0127 -179.95 -89.9923 90.0222 89.9882 -89.9972 179.9729 0.0004 -0.0074 -179.9799 -179.9804 -0.0194 0.0003 179.9613 -179.9944 0.0845 -0.0091 -179.9303 179.9887 -0.0592 0.0031 179.9551 0.0152 179.8735 179.9885 -0.1531 -90.0267 32.0493 151.0923 90.0004 -147.9236 -28.8806 0.0144 -179.0706 179.9382 0.8533 -150.1411 29.9237 29.9364 -149.9988 -0.001 179.9917 -179.9628 0.0298 -0.0022 179.9291 -179.9553 -0.0239 -0.0159 179.9675 -179.8766 0.1067 0.0088 -179.9746 -179.9839 0.0328 -0.0136 -179.7875 179.106 -0.6679 0.0075 179.7815 -179.9239 -0.1498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8001 NPrTT= 41434 LenC2= 7450 LenP2D= 25280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.14D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00407 0.00713 0.01088 0.01729 0.01934 0.02009 0.02117 0.02150 0.02154 0.02157 0.02157 0.02157 0.02158 0.02158 0.02162 0.02171 0.02188 0.02194 0.02217 0.02269 0.02414 0.02534 0.05957 0.07051 0.07250 0.11622 0.13564 0.15061 0.15956 0.15999 0.16000 0.16002 0.16005 0.16032 0.16042 0.16148 0.16571 0.21982 0.22003 0.22188 0.22570 0.23004 0.23825 0.24514 0.24652 0.25104 0.25901 0.26600 0.30167 0.31929 0.33488 0.34165 0.34591 0.35124 0.35163 0.35223 0.35263 0.35273 0.35278 0.35412 0.35545 0.37720 0.39351 0.41038 0.42374 0.42461 0.43511 0.44165 0.46367 0.46457 0.46491 0.46522 0.46778 0.48084 0.48249 0.49374 0.50875 0.51678 0.53060 0.92316 RFO step: Lambda=-1.29991483D-07. 1 2 3 0.00151598 0.00000163 0.00000000 0.00000138 0.00000007 0.00000007 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.81653 1.87511 2.66963 1.88057 2.36807 2.83438 2.69377 2.68305 2.70564 2.68415 2.67703 2.85681 2.68602 2.81914 2.66270 2.07136 2.66735 2.06788 2.66515 2.07241 2.09421 2.09596 2.67156 2.07052 2.66128 2.06593 2.07016 2.67199 2.07080 2.06958 1.89253 1.88484 2.13564 2.06798 2.07739 2.14809 2.06868 2.06137 2.08094 2.12534 2.07661 2.09784 2.11506 2.06669 2.11499 2.07672 2.09141 2.11696 2.06347 2.10275 2.11836 2.07299 2.09184 1.88691 1.91901 1.90995 1.93289 1.91497 1.90003 2.09130 2.09253 2.09935 2.10677 2.06953 2.10677 2.08336 2.09925 2.10056 2.09827 2.08738 2.09741 2.08431 2.09565 2.10318 2.10578 1.95375 2.22291 -3.10304 1.06807 -1.01803 0.01792 -3.08521 -2.18995 1.06165 1.02326 -2.00832 -3.07522 0.09268 -0.00561 -3.12090 3.07464 -0.05526 0.00223 -3.12767 -2.99038 0.24356 0.04163 -3.00761 3.01622 -0.12601 -0.02088 3.12007 0.00778 -3.13473 3.12381 -0.01870 -1.59672 0.50670 2.60463 1.57111 -2.60865 -0.51072 -0.02821 3.13008 3.02356 -0.10133 -2.79614 0.38709 0.43620 -2.66376 -0.00080 -3.14015 3.12901 -0.01034 -0.01399 -3.13903 3.12826 0.00322 -0.00635 3.13916 3.13617 -0.00151 0.00278 3.14046 -3.14106 -0.00338 -0.00716 -3.13838 3.11738 -0.01384 0.02819 -3.12382 -3.13005 0.00113 -0.00006 0.00000 -0.00005 -0.00001 0.00010 -0.00002 -0.00002 0.00002 0.00005 0.00001 0.00005 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00004 0.00006 -0.00002 0.00010 -0.00007 -0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00010 -0.00008 0.00001 -0.00009 -0.00007 -0.00011 0.00002 0.00002 0.00011 0.00000 0.00003 -0.00007 0.00009 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00018 0.00008 0.00007 0.00006 -0.00011 0.00010 -0.00011 0.00004 0.00005 0.00014 -0.00020 -0.00016 0.00029 -0.00014 0.00009 0.00007 -0.00017 0.00006 0.00004 -0.00010 0.00001 0.00012 -0.00013 0.00020 -0.00008 -0.00003 0.00017 -0.00012 -0.00014 -0.00001 0.00003 -0.00002 0.00011 0.00016 -0.00028 -0.00003 0.00001 0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00012 0.00000 0.00012 0.00177 0.00149 0.00173 -0.00044 -0.00018 -0.00037 -0.00063 -0.00076 -0.00103 -0.00058 -0.00054 -0.00018 -0.00013 0.00044 0.00050 0.00005 0.00012 -0.00003 0.00006 0.00022 0.00031 -0.00004 0.00002 -0.00029 -0.00024 0.00013 0.00009 0.00009 0.00005 0.00060 0.00073 0.00058 0.00065 0.00078 0.00063 0.00001 0.00028 -0.00005 0.00022 -0.00162 -0.00134 -0.00153 -0.00125 0.00014 0.00006 0.00007 -0.00001 0.00012 0.00002 0.00006 -0.00003 0.00006 0.00002 0.00009 0.00006 -0.00019 -0.00016 -0.00011 -0.00007 -0.00019 -0.00015 -0.00046 -0.00042 0.00013 0.00009 0.00022 0.00018 -0.00011 0.00002 -0.00004 0.00001 0.00012 -0.00004 -0.00003 0.00002 0.00004 0.00003 0.00007 0.00008 -0.00003 -0.00007 -0.00005 0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00003 0.00001 0.00006 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00023 -0.00005 0.00010 -0.00006 0.00022 -0.00012 -0.00012 -0.00001 0.00012 -0.00011 0.00004 -0.00003 -0.00001 0.00007 -0.00008 0.00001 0.00009 -0.00006 -0.00004 0.00006 -0.00012 0.00006 -0.00010 0.00002 0.00013 -0.00002 -0.00005 0.00003 0.00000 -0.00005 0.00006 0.00005 -0.00010 0.00006 -0.00006 0.00001 0.00005 -0.00002 -0.00007 0.00009 -0.00005 -0.00008 0.00012 0.00005 -0.00001 -0.00004 0.00209 0.00216 0.00203 0.00015 -0.00003 -0.00089 -0.00073 -0.00062 -0.00047 0.00025 0.00019 0.00000 -0.00007 -0.00027 -0.00031 -0.00001 -0.00005 0.00029 0.00023 0.00014 0.00007 -0.00008 -0.00014 0.00005 -0.00002 0.00002 -0.00001 0.00009 0.00006 -0.00086 -0.00091 -0.00092 -0.00093 -0.00098 -0.00099 -0.00024 -0.00016 -0.00019 -0.00010 -0.00110 -0.00129 -0.00116 -0.00135 0.00001 -0.00007 0.00005 -0.00003 -0.00012 -0.00019 -0.00006 -0.00012 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00008 0.00009 0.00016 0.00006 0.00007 -0.00003 0.00002 0.00012 0.00008 0.00018 -0.00001 -0.00006 -0.00003 -0.00008 0.00005 -0.00014 -0.00001 0.00004 0.00014 0.00002 0.00010 0.00001 0.00006 -0.00011 -0.00006 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00020 -0.00016 0.00002 0.00016 -0.00017 0.00032 -0.00023 -0.00008 0.00005 0.00026 -0.00031 -0.00012 0.00026 -0.00014 0.00017 -0.00001 -0.00016 0.00015 -0.00001 -0.00014 0.00006 0.00000 -0.00007 0.00010 -0.00006 0.00010 0.00015 -0.00017 -0.00011 -0.00001 -0.00003 0.00004 0.00016 0.00006 -0.00022 -0.00009 0.00002 0.00007 -0.00006 -0.00002 0.00009 -0.00006 -0.00006 0.00012 -0.00008 -0.00001 0.00008 0.00386 0.00365 0.00376 -0.00030 -0.00021 -0.00126 -0.00137 -0.00139 -0.00150 -0.00033 -0.00035 -0.00019 -0.00021 0.00017 0.00020 0.00004 0.00006 0.00026 0.00029 0.00036 0.00039 -0.00012 -0.00012 -0.00025 -0.00025 0.00015 0.00009 0.00018 0.00011 -0.00026 -0.00018 -0.00034 -0.00028 -0.00020 -0.00036 -0.00023 0.00012 -0.00024 0.00012 -0.00273 -0.00263 -0.00270 -0.00260 0.00015 -0.00001 0.00013 -0.00004 -0.00001 -0.00017 0.00000 -0.00016 0.00004 -0.00001 0.00010 0.00006 -0.00019 -0.00014 -0.00002 0.00002 -0.00003 -0.00009 -0.00039 -0.00045 0.00015 0.00021 0.00031 0.00036 2.81652 1.87505 2.66960 1.88049 2.36812 2.83423 2.69376 2.68309 2.70578 2.68418 2.67713 2.85682 2.68608 2.81902 2.66264 2.07136 2.66735 2.06790 2.66513 2.07241 2.09421 2.09596 2.67160 2.07051 2.66127 2.06592 2.07015 2.67199 2.07079 2.06958 1.89273 1.88468 2.13565 2.06815 2.07721 2.14840 2.06846 2.06128 2.08099 2.12560 2.07630 2.09772 2.11532 2.06655 2.11516 2.07671 2.09125 2.11711 2.06346 2.10262 2.11842 2.07299 2.09177 1.88701 1.91895 1.91005 1.93305 1.91480 1.89992 2.09129 2.09250 2.09939 2.10693 2.06959 2.10654 2.08327 2.09927 2.10064 2.09821 2.08736 2.09750 2.08425 2.09559 2.10330 2.10571 1.95374 2.22299 -3.09918 1.07172 -1.01427 0.01763 -3.08542 -2.19121 1.06029 1.02187 -2.00982 -3.07555 0.09233 -0.00580 -3.12111 3.07481 -0.05506 0.00227 -3.12761 -2.99012 0.24385 0.04199 -3.00722 3.01611 -0.12614 -0.02113 3.11981 0.00793 -3.13464 3.12399 -0.01859 -1.59698 0.50652 2.60429 1.57083 -2.60885 -0.51108 -0.02844 3.13020 3.02333 -0.10122 -2.79886 0.38446 0.43350 -2.66636 -0.00064 -3.14016 3.12914 -0.01038 -0.01400 -3.13920 3.12826 0.00306 -0.00631 3.13915 3.13628 -0.00145 0.00259 3.14031 -3.14109 -0.00336 -0.00719 -3.13846 3.11699 -0.01428 0.02834 -3.12361 -3.12974 0.00149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000021 0.007611 0.001516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.940929e-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 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 11 28 17 29 17 5 6 8 7 9 10 11 13 17 12 18 15 19 14 20 21 22 14 23 16 24 25 16 26 27 1.4904 0.9923 1.4127 0.9952 1.2531 1.4999 1.4255 1.4198 1.4318 1.4204 1.4166 1.5118 1.4214 1.4918 1.409 1.0961 1.4115 1.0943 1.4103 1.0967 1.1082 1.1091 1.4137 1.0957 1.4083 1.0932 1.0955 1.414 1.0958 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 11 17 5 5 6 4 4 7 4 4 10 5 5 13 4 4 12 5 5 15 6 6 14 1 1 1 6 6 21 8 8 14 7 7 16 10 10 12 9 9 16 13 13 15 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 29 6 8 8 7 9 9 10 11 11 13 17 17 12 18 18 15 19 19 14 20 20 6 21 22 21 22 22 14 23 23 16 24 24 12 25 25 16 26 26 15 27 27 3 7 7 108.4339 107.9933 122.3629 118.4867 119.0256 123.0762 118.5267 118.1076 119.2293 121.7729 118.981 120.1976 121.1841 118.4129 121.1802 118.9873 119.8292 121.2928 118.2283 120.4789 121.3728 118.7736 119.8536 108.1121 109.951 109.4322 110.7467 109.7196 108.8639 119.8229 119.8932 120.2837 120.7089 118.5753 120.7088 119.3678 120.2784 120.3534 120.2221 119.5981 120.1729 119.4219 120.0718 120.5036 120.6525 111.9417 127.3632 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 28 28 28 29 29 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 11 11 4 4 4 10 10 10 5 5 17 17 5 5 13 13 4 4 18 18 5 5 19 19 6 6 20 20 8 8 23 23 7 7 24 24 9 9 26 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 11 11 11 17 17 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 17 17 17 17 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 6 21 22 3 7 7 9 7 9 10 11 10 11 12 18 12 18 13 17 13 17 15 19 15 19 14 20 14 20 1 21 22 1 21 22 16 24 16 24 2 3 2 3 14 23 14 23 16 26 16 26 12 25 12 25 10 25 10 25 15 27 15 27 13 27 13 -177.7909 61.1961 -58.329 1.0268 -176.7695 -125.475 60.8282 58.6284 -115.0685 -176.1971 5.3102 -0.3217 -178.8144 176.1641 -3.166 0.1278 -179.2024 -171.3363 13.955 2.3854 -172.3233 172.8169 -7.22 -1.1964 178.7668 0.4458 -179.6067 178.9811 -1.0715 -91.4854 29.0319 149.2343 90.0182 -149.4645 -29.2621 -1.6163 179.3403 173.2374 -5.8059 -160.2068 22.1785 24.9925 -152.6222 -0.0456 -179.9173 179.279 -0.5927 -0.8016 -179.8532 179.2361 0.1845 -0.3637 179.8604 179.6894 -0.0865 0.1592 179.9349 -179.9696 -0.1939 -0.4101 -179.8158 178.6128 -0.7929 1.6154 -178.9815 -179.3384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:14,12,15,16,10,8,9,13,11,6,4,5,7,17,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29OOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s1s6;s8;s7;s10s12;s9;s13s15;s2s3s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.315640 0.000000 4.747801 2.273000 0.000000 3.235209 4.163102 2.806428 0.000000 3.468949 3.593901 2.964337 1.450142 0.000000 2.378372 4.899014 3.033607 1.394494 2.476608 0.000000 4.360005 2.341417 2.392497 2.479221 1.395004 3.349212 0.000000 4.453692 4.558329 3.406992 1.394497 2.449913 2.415957 3.319623 0.000000 3.521527 4.714048 4.336341 2.448707 1.394876 3.315714 2.416034 3.286376 0.000000 3.196445 5.841356 3.776432 2.415310 3.750676 1.394897 4.600779 2.789620 4.560961 0.000000 1.421043 5.194003 3.422000 2.522105 2.924457 1.495296 3.555193 3.797663 3.533994 2.484467 0.000000 4.939117 5.558898 4.082561 2.415388 3.733174 2.789701 4.579390 1.394948 4.539704 2.415770 4.284663 0.000000 5.133268 2.712420 3.560716 3.752700 2.416075 4.599993 1.394959 4.564599 2.789617 5.916077 4.545477 5.888693 0.000000 4.425625 6.129665 4.242012 2.789004 4.238977 2.416033 5.103343 2.415906 5.060552 1.394841 3.772802 1.394650 6.462064 0.000000 4.443367 4.908727 5.075167 3.732622 2.416054 4.575694 2.789774 4.540443 1.394892 5.885175 4.528996 5.857842 2.415771 6.428302 0.000000 5.168948 4.082082 4.763903 4.239728 2.789805 5.100936 2.416051 5.062853 2.415889 6.460138 4.959622 6.430173 1.394762 7.028270 1.394704 0.000000 5.007565 1.359769 1.233085 2.914387 2.492848 3.550589 1.458339 3.532425 3.764565 4.550564 3.864706 4.536548 2.449182 4.969417 4.247662 3.735779 0.000000 5.283457 4.460745 3.854413 2.166083 2.677660 3.408353 3.376199 1.087557 3.352208 3.877051 4.685182 2.144435 4.437922 3.394459 4.419643 4.874560 3.685168 0.000000 3.352478 5.685685 5.054487 2.675513 2.166438 3.371691 3.408661 3.350799 1.087625 4.433161 3.689843 4.417280 3.877110 4.870735 2.144145 3.394329 4.655384 3.501810 0.000000 3.281895 6.605934 4.424807 3.406038 4.637044 2.163802 5.425668 3.876461 5.385617 1.086929 2.692963 3.394941 6.698820 2.145653 6.666443 7.237088 5.312101 4.963811 5.217462 0.000000 2.059179 4.483242 3.020371 2.731223 2.623272 2.174068 2.883744 4.097380 3.292224 3.365367 1.093539 4.836046 3.702240 4.544926 4.028634 4.202856 3.239285 4.823060 3.743087 3.676881 0.000000 2.048389 5.685998 3.713052 3.376502 3.924107 2.140048 4.381874 4.523428 4.624656 2.611178 1.096475 4.764355 5.384250 3.984776 5.583668 5.914278 4.402059 5.485081 4.771343 2.407054 1.752050 0.000000 5.991604 6.147906 4.876676 3.399661 4.602599 3.875743 5.383056 2.154185 5.344348 3.399921 5.370669 1.086042 6.644426 2.153799 6.613045 7.178035 5.281415 2.464934 5.185853 4.289377 5.904342 5.827686 0.000000 6.001842 2.442872 3.840018 4.649860 3.413539 5.432977 2.174897 5.404728 3.876038 6.709297 5.306598 6.686551 1.086932 7.253356 3.387389 2.133988 2.684316 5.239333 4.963326 7.453056 4.370434 6.025120 7.404995 0.000000 5.229234 7.047423 5.113283 3.875055 5.325010 3.400231 6.164560 3.400090 6.119974 2.154084 4.637718 2.153854 7.532907 1.086051 7.496437 8.114223 5.934186 4.288423 5.863578 2.467317 5.477617 4.672378 2.480531 8.299940 0.000000 4.922683 5.962517 6.145263 4.601468 3.400257 5.378509 3.875787 5.344548 2.154171 6.639757 5.270748 6.612289 3.399848 7.175102 1.086013 2.153778 5.333625 5.187963 2.464536 7.381624 4.849189 6.327907 7.327500 4.278797 8.215296 0.000000 6.051649 4.726535 5.684917 5.325856 3.875960 6.161410 3.400496 6.123220 3.400006 7.530331 5.919162 7.499178 2.154334 8.114337 2.153739 1.086159 4.602442 5.869101 4.288074 8.281911 5.104332 6.840213 8.219624 2.449938 9.200266 2.480163 0.000000 0.972452 6.699828 5.217412 4.072362 4.110236 3.212421 4.811940 5.353570 4.095183 4.016838 1.943355 5.871515 5.411930 5.311525 4.786080 5.400546 5.449374 6.156750 4.018803 3.947462 2.267994 2.268507 6.934545 6.192904 6.078483 5.197251 6.174530 0.000000 6.876606 0.980987 2.389326 4.718443 4.376943 5.316844 3.209181 5.011611 5.585662 6.093450 5.643750 5.829206 3.672244 6.323507 5.863787 5.052445 1.950501 4.973738 6.515258 6.791207 4.990761 5.980628 6.356997 3.323720 7.148440 6.926042 5.676768 7.252905 0.000000 0.6753268 0.4147968 0.3441698 -9.92300 -9.92032 -9.91241 -9.91212 -9.90943 -9.90660 -9.90247 -9.89885 -9.89417 -9.89334 -9.89248 -9.89166 -1.03360 -0.94428 -0.93926 -0.81039 -0.77969 -0.71830 -0.70985 -0.69176 -0.66111 -0.61766 -0.60605 -0.56772 -0.55581 -0.53510 -0.51515 -0.48719 -0.46121 -0.45667 -0.43122 -0.43105 -0.42405 -0.41120 -0.40318 -0.39779 -0.38851 -0.37449 -0.36875 -0.36221 -0.34347 -0.33592 -0.32528 -0.32224 -0.31437 -0.30515 -0.29155 -0.27832 -0.27044 -0.24626 -0.23357 -0.23182 -0.22003 -0.20796 -0.20694 -0.07923 -0.04319 -0.03014 -0.02500 0.00180 0.04262 0.05610 0.10114 0.10265 0.11141 0.11858 0.12524 0.13167 0.13930 0.14259 0.15083 0.15259 0.16047 0.17195 0.17399 0.17566 0.19581 0.20525 0.21597 0.22171 0.23080 0.23795 0.24744 0.26036 0.26403 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85949 0.94500 0.90280 1.32532 0.99145 1.14402 0.50579 0.23750 0.38294 1.13228 0.85945 0.94957 0.87294 1.20715 1.02152 1.25145 0.41804 0.22279 0.47959 1.13249 0.85917 0.97255 0.85973 1.07400 1.28714 1.03170 0.24257 0.43024 0.33819 1.17426 0.81370 0.75511 0.42886 0.91385 0.82244 0.91163 -0.14900 0.15564 -0.03317 1.17428 0.81363 0.75652 0.44098 0.93562 0.90333 0.79822 -0.18082 -0.04093 0.17725 1.17431 0.81378 0.75849 0.38656 0.92318 0.81897 0.87684 -0.15509 0.09909 -0.10092 1.17423 0.81376 0.75287 0.41953 0.93918 0.88819 0.83313 -0.13353 0.02736 0.18278 1.17434 0.81396 0.75257 0.52642 0.92794 0.80513 0.90486 0.09916 0.21114 0.18654 1.17436 0.81393 0.75583 0.53151 0.93612 0.90124 0.79528 0.09889 0.13665 0.22764 1.17436 0.81397 0.75572 0.53163 0.92835 0.79678 0.90677 0.09736 0.21413 0.17185 1.17427 0.81408 0.73779 0.72474 0.97608 0.73126 0.93587 0.26652 0.02925 0.19171 1.17438 0.81411 0.75590 0.51215 0.92151 0.79885 0.90491 -0.00186 0.22016 0.13563 1.17436 0.81394 0.75452 0.54896 0.93119 0.91305 0.78386 0.10990 0.09305 0.22154 1.17437 0.81411 0.75480 0.52174 0.93926 0.79801 0.89062 0.14346 0.19201 0.02041 1.17440 0.81408 0.75872 0.51577 0.92862 0.91173 0.77900 -0.01478 0.15893 0.20751 1.17437 0.81411 0.75442 0.52654 0.94466 0.89419 0.79078 0.13377 0.01969 0.18497 1.17451 0.81372 0.80498 0.22106 0.82517 0.88377 0.78181 0.11136 0.14537 0.17012 0.52003 0.22870 0.51645 0.21679 0.52048 0.23924 0.52372 0.25647 0.52409 0.27265 0.52105 0.24833 0.51641 0.21527 0.52106 0.25087 0.52009 0.24115 0.52000 0.24302 0.50058 0.15626 0.47723 0.13843 -2.0534 0.1906 -0.8774 2.2411 -89.2485 -91.2600 -89.4811 2.8271 1.7686 3.0709 0.7480 -1.2635 0.5155 2.8271 1.7686 3.0709 -1.7405 36.4838 -12.9968 -37.1195 4.9969 -2.6525 10.1382 -13.1982 -10.4006 21.9012 -2401.3254 -1051.8172 -694.8343 84.2591 9.1794 -49.5007 -44.1053 2.7440 63.3663 -658.0752 -561.9299 -267.6176 -16.8258 23.1551 -10.1157 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 0 216.1479999999999 AuxInfo=1/0/N:14,12,15,16,10,8,9,13,11,6,4,5,7,17,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29OOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s1s6;s8;s7;s10s12;s9;s13s15;s2s3s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.061281 0.000000 5.618574 2.317579 0.000000 3.315683 4.355140 2.961162 0.000000 3.568301 3.723077 3.032307 1.499887 0.000000 2.430589 5.485908 3.701934 1.425480 2.563314 0.000000 4.856141 2.407544 2.462694 2.577519 1.431764 3.719365 0.000000 4.543409 4.390320 3.171889 1.419807 2.509365 2.451907 3.192231 0.000000 3.176291 4.843592 4.413444 2.510384 1.420392 3.192693 2.446160 3.547911 0.000000 3.259916 6.412962 4.441964 2.451726 3.845236 1.416624 4.930550 2.806131 4.498688 0.000000 1.490443 6.066381 4.362326 2.566482 3.026727 1.511758 4.130204 3.854073 3.240873 2.523394 0.000000 5.033960 5.516483 4.024771 2.464294 3.816911 2.841249 4.554011 1.409038 4.759717 2.437884 4.352280 0.000000 5.629392 2.752989 3.652826 3.864501 2.473358 4.954466 1.421382 4.480659 2.816463 6.241499 5.125861 5.877087 0.000000 4.508068 6.440351 4.593812 2.847217 4.344522 2.464979 5.280878 2.442404 5.151709 1.410336 3.833637 1.413727 6.640299 0.000000 4.258741 5.021306 5.163074 3.818557 2.468312 4.565450 2.828773 4.743530 1.411500 5.899973 4.428514 6.039182 2.436987 6.535322 0.000000 5.392103 4.156340 4.863382 4.353439 2.861050 5.302924 2.459282 5.124741 2.449650 6.654106 5.257369 6.514580 1.408290 7.180408 1.413954 0.000000 5.719000 1.412707 1.253127 3.038466 2.547040 4.089930 1.491822 3.298621 3.824178 5.058741 4.676009 4.455127 2.502752 5.224348 4.314464 3.803665 0.000000 5.365274 3.881131 3.257529 2.173872 2.691223 3.441870 2.992493 1.096117 3.719132 3.902209 4.736283 2.173327 4.119534 3.435452 4.681365 4.844222 3.073577 0.000000 2.440653 5.820240 5.107541 2.681486 2.164552 2.975171 3.432840 3.729675 1.094277 4.145347 2.936047 4.717286 3.910721 4.891686 2.180976 3.443746 4.702584 4.104934 0.000000 3.311266 7.341199 5.267700 3.440304 4.727633 2.169133 5.836394 3.902784 5.241480 1.096673 2.701322 3.433139 7.110317 2.175216 6.622057 7.452341 5.964392 4.998861 4.766263 0.000000 2.139329 5.423299 3.921246 2.719375 2.671399 2.168056 3.512411 4.107622 2.921644 3.396146 1.108206 4.868738 4.365969 4.588241 3.891248 4.532747 4.097515 4.819576 2.949200 3.698485 0.000000 2.133436 6.741755 4.820396 3.418303 4.039125 2.155718 5.024860 4.567697 4.342821 2.642999 1.109135 4.816783 6.059619 4.029891 5.492377 6.266932 5.351369 5.528166 4.019274 2.409567 1.803641 0.000000 6.094479 5.899856 4.631201 3.452912 4.681980 3.936894 5.258886 2.173648 5.631842 3.434554 5.447938 1.095672 6.528698 2.182056 6.836082 7.223655 5.031558 2.500350 5.629255 4.343818 5.944270 5.889778 0.000000 6.653240 2.364880 3.881723 4.738475 3.453740 5.852433 2.168415 5.209634 3.909520 7.092928 6.044608 6.577679 1.093243 7.415147 3.434631 2.179664 2.679794 4.730076 5.003728 7.973534 5.225210 6.909909 7.138772 0.000000 5.310499 7.380731 5.492569 3.942689 5.439807 3.455053 6.355031 3.437684 6.216436 2.178788 4.701846 2.182645 7.722716 1.095483 7.606108 8.272154 6.210416 4.343789 5.889138 2.508594 5.531385 4.719428 2.519840 8.475406 0.000000 4.496631 6.088250 6.237533 4.680320 3.454409 5.269809 3.924539 5.615398 2.172806 6.562538 4.979624 6.841536 3.432684 7.256459 1.095822 2.181198 5.409444 5.588094 2.507803 7.197566 4.521150 6.020018 7.640234 4.346385 8.294889 0.000000 6.301637 4.784739 5.789764 5.447483 3.956189 6.381311 3.450546 6.181271 3.444345 7.740257 6.252465 7.576656 2.174479 8.269708 2.184198 1.095176 4.674195 5.827714 4.352879 8.520766 5.483038 7.242867 8.248698 2.515403 9.360030 2.520632 0.000000 0.992264 7.618080 6.218621 4.181930 4.246892 3.290246 5.421023 5.472173 3.729089 4.100766 2.035020 5.990228 6.050290 5.413136 4.586386 5.705278 6.305580 6.268962 3.058297 3.990751 2.406029 2.380981 7.060793 7.043609 6.174681 4.688283 6.519630 0.000000 7.657887 0.995155 2.362733 4.882129 4.476127 5.910493 3.257781 4.800916 5.692978 6.695882 6.536288 5.752815 3.719476 6.641435 5.963831 5.127269 1.963322 4.345557 6.622571 7.587863 5.927552 7.089572 6.053194 3.280583 7.499648 7.040053 5.744074 8.216991 0.000000 0.6399241 0.4093829 0.2955920 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= 190 191 191 191 191 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 8001 NPrTT= 41434 LenC2= 7388 LenP2D= 24916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.65D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.052318792837 -765.153604719299 -0.101285926461 -765.225022190758 -0.071417471459 -764.617843291886 0.607178898872 -765.310673343362 -0.692830051476 -765.355542639801 -0.044869296439 -765.364726437046 -0.009183797245 -765.365215642660 -0.000489205614 -765.365230586371 -0.000014943711 -765.365256532028 -0.000025945657 -765.365377129183 -0.000120597155 -765.365377142616 -0.000000013433 -765.365377478196 -0.000000335579 -765.365377595854 -0.000000117658 -765.365377642171 -0.000000046317 -765.365377642672 -0.000000000501 -765.365377642832 -0.000000000161 -765.365377642853 -0.000000000020 -765.365377642838 0.000000000015 -765.365377643 19 7.628782083453e+02 -4.128423808715e+03 1.429754844736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.07854543e-01 7.49916504e-02 -3.45197421e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 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 0.005542309 -0.031537753 0.018609214 -0.028416911 0.014807153 0.007541733 0.029518423 0.011326465 -0.017161732 0.008987098 0.004442925 0.006128223 0.001019441 -0.008657810 -0.000646303 0.002793727 -0.006548522 -0.015739238 -0.014442166 0.004356873 -0.000137163 0.001686648 0.004302265 0.010707434 -0.001615775 -0.010647826 0.005502303 0.007237261 0.000221295 -0.000964367 -0.000426614 0.020806519 -0.010961344 0.004835336 0.005071331 0.008783286 -0.019176344 -0.002800379 -0.000549285 0.012564303 0.002306914 0.000553283 -0.003567860 -0.009492868 0.005108602 -0.011310173 -0.001613482 -0.001910328 0.004160633 -0.010801060 0.002375181 -0.005580053 0.000478804 0.002785878 0.005801253 -0.000371826 -0.000046984 0.001614557 -0.002435919 -0.005909463 -0.009965649 0.008748976 0.002352884 0.007331370 0.008406319 -0.006307733 0.002527743 0.003324866 0.005416097 0.000543976 0.006595658 -0.001384845 0.006656698 0.001656344 0.000394484 -0.002013815 -0.005877445 0.002600387 -0.006305792 -0.001164325 -0.000461688 -0.005167560 -0.013221736 -0.011281116 0.005167939 0.008318245 -0.005397402 0.031537753 0.009339891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -765.384536827173 -765.384575417586 -0.000038590413 -765.384575170426 0.000000247160 -765.384455269081 0.000119901345 -765.384455038179 0.000000230902 -765.384455572179 -0.000000534000 -765.384455634590 -0.000000062411 -765.384455645605 -0.000000011015 -765.384455645845 -0.000000000239 -765.384455645957 -0.000000000112 -765.384455645990 -0.000000000033 -765.384455646 11 7.616303535548e+02 -4.065785272299e+03 1.399155097247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85943 0.94792 0.92504 1.33775 0.95608 1.12479 0.52850 0.23550 0.41364 1.13237 0.85937 0.95293 0.89509 1.18693 1.00719 1.24757 0.42673 0.23862 0.49133 1.13255 0.85912 0.97696 0.86290 1.07463 1.27403 1.02231 0.27272 0.41934 0.33356 1.17436 0.81379 0.75301 0.47240 0.89214 0.84068 0.86424 -0.13379 0.07992 -0.00193 1.17438 0.81373 0.75240 0.49404 0.91045 0.91738 0.75964 -0.14836 -0.10746 0.22723 1.17436 0.81386 0.75438 0.42300 0.91557 0.83124 0.84512 -0.13591 0.04348 -0.01207 1.17432 0.81385 0.74831 0.48907 0.92726 0.87365 0.81308 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0.16750 0.47329 0.14532 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 O 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 -0.461072 -0.438142 -0.228103 0.245193 0.206568 0.346970 0.087184 -0.370545 -0.369390 -0.373247 -0.538316 -0.231391 -0.340294 -0.247309 -0.237709 -0.234732 0.059813 0.242865 0.305185 0.231080 0.218290 0.204959 0.227978 0.274498 0.226749 0.233939 0.234772 0.342817 0.381390 0.00000 -5.32307470e-01 -2.89728659e-01 -3.75196064e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3530 -0.7364 -0.9537 1.8117 -87.5197 -88.9937 -94.0204 1.6048 -0.3054 8.6331 2.6582 1.1842 -3.8424 1.6048 -0.3054 8.6331 8.0071 11.6521 -13.2781 -34.5527 1.3344 -1.2845 17.2850 -16.3451 -14.1138 25.2374 -2578.2886 -1304.6485 -526.6232 156.8334 29.0341 11.9503 -48.6431 30.0354 -33.1099 -729.4775 -576.4808 -306.4530 -28.9837 23.4178 13.3241 0 -765.3844556 8.66E-9 3.284E-5 1.9763292,0.8804324,-2.8567616,1.1931002,-0.227083,6.4184681 C01 [X(C14H12O3)] -0.5323075 -0.2897287 -0.3751961 @ -0.000031110 0.000066453 -0.000019312 0.000011540 -0.000031143 -0.000021680 0.000096476 0.000030354 -0.000025299 -0.000037236 -0.000022028 0.000017741 0.000073048 0.000019818 -0.000034260 -0.000087200 0.000014383 0.000021266 -0.000020767 0.000036938 -0.000017843 0.000072852 -0.000012793 -0.000013227 -0.000019576 0.000025054 -0.000008580 0.000038470 0.000009875 0.000015362 0.000028904 -0.000113650 0.000014063 -0.000039294 0.000004250 0.000029769 0.000017432 -0.000008525 0.000041599 0.000039441 -0.000015190 -0.000021900 -0.000000664 -0.000025427 0.000014459 -0.000019630 -0.000002808 -0.000011888 -0.000141299 0.000009507 0.000048024 -0.000004208 0.000003992 0.000004335 0.000010436 -0.000009882 0.000000308 -0.000002664 -0.000006385 -0.000008111 -0.000009108 0.000008895 -0.000004998 -0.000000877 0.000026793 -0.000015929 -0.000005754 0.000000697 0.000001718 -0.000007499 0.000002569 -0.000000532 0.000002726 -0.000005336 -0.000003045 0.000009529 -0.000002869 -0.000010923 -0.000004905 0.000018419 0.000003544 0.000017586 -0.000005505 0.000000436 0.000013350 -0.000016455 0.000004903 216.1479999999999 AuxInfo=1/0/N:14,12,15,16,10,8,9,13,11,6,4,5,7,17,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29OOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s1s6;s8;s7;s10s12;s9;s13s15;s2s3s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000029245 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:14,12,15,16,10,8,9,13,11,6,4,5,7,17,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29OOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s1s6;s8;s7;s10s12;s9;s13s15;s2s3s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6690.inp" -scrdir="/scratch/" chk=000029245-Freq.chk nprocshared=8 mem=31GB #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 000029245 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 16 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 15.9949146 15.9949146 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 0 0 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 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| 0.000220 0.000057 0.047407 0.016726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.325846e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1139.6153669858 194 456 194 60 60 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 0 216.1479999999999 AuxInfo=1/0/N:14,12,15,16,10,8,9,13,11,6,4,5,7,17,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29OOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s1s6;s8;s7;s10s12;s9;s13s15;s2s3s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.061281 0.000000 5.618574 2.317579 0.000000 3.315684 4.355140 2.961161 0.000000 3.568302 3.723076 3.032307 1.499887 0.000000 2.430590 5.485908 3.701934 1.425481 2.563314 0.000000 4.856141 2.407544 2.462694 2.577519 1.431764 3.719365 0.000000 4.543409 4.390320 3.171889 1.419807 2.509365 2.451907 3.192231 0.000000 3.176291 4.843592 4.413444 2.510384 1.420392 3.192693 2.446159 3.547911 0.000000 3.259916 6.412962 4.441964 2.451726 3.845237 1.416624 4.930551 2.806131 4.498688 0.000000 1.490443 6.066381 4.362326 2.566482 3.026727 1.511757 4.130204 3.854072 3.240873 2.523394 0.000000 5.033960 5.516484 4.024772 2.464294 3.816911 2.841249 4.554011 1.409038 4.759716 2.437884 4.352279 0.000000 5.629392 2.752989 3.652826 3.864501 2.473358 4.954467 1.421382 4.480659 2.816462 6.241500 5.125861 5.877088 0.000000 4.508068 6.440352 4.593813 2.847217 4.344522 2.464978 5.280879 2.442404 5.151709 1.410336 3.833636 1.413727 6.640299 0.000000 4.258742 5.021306 5.163074 3.818557 2.468312 4.565451 2.828773 4.743530 1.411500 5.899973 4.428514 6.039182 2.436987 6.535323 0.000000 5.392104 4.156340 4.863381 4.353440 2.861049 5.302924 2.459281 5.124741 2.449650 6.654106 5.257369 6.514580 1.408289 7.180408 1.413954 0.000000 5.719000 1.412707 1.253127 3.038466 2.547039 4.089930 1.491822 3.298621 3.824177 5.058741 4.676009 4.455127 2.502752 5.224348 4.314463 3.803664 0.000000 5.365274 3.881132 3.257529 2.173871 2.691223 3.441870 2.992494 1.096117 3.719131 3.902209 4.736282 2.173327 4.119535 3.435453 4.681365 4.844222 3.073577 0.000000 2.440653 5.820240 5.107540 2.681486 2.164552 2.975171 3.432840 3.729675 1.094278 4.145347 2.936046 4.717286 3.910721 4.891686 2.180976 3.443746 4.702583 4.104934 0.000000 3.311266 7.341200 5.267700 3.440304 4.727634 2.169133 5.836395 3.902785 5.241480 1.096673 2.701322 3.433139 7.110317 2.175216 6.622057 7.452341 5.964393 4.998861 4.766263 0.000000 2.139329 5.423299 3.921246 2.719375 2.671400 2.168056 3.512411 4.107623 2.921644 3.396146 1.108207 4.868738 4.365968 4.588241 3.891249 4.532747 4.097514 4.819576 2.949201 3.698486 0.000000 2.133436 6.741756 4.820397 3.418303 4.039126 2.155718 5.024860 4.567697 4.342821 2.642999 1.109136 4.816783 6.059619 4.029891 5.492378 6.266933 5.351370 5.528167 4.019274 2.409567 1.803642 0.000000 6.094480 5.899857 4.631201 3.452912 4.681980 3.936894 5.258887 2.173648 5.631842 3.434555 5.447938 1.095673 6.528699 2.182057 6.836082 7.223655 5.031559 2.500351 5.629254 4.343818 5.944271 5.889778 0.000000 6.653240 2.364879 3.881722 4.738476 3.453740 5.852434 2.168415 5.209634 3.909520 7.092928 6.044609 6.577679 1.093244 7.415148 3.434632 2.179663 2.679794 4.730076 5.003728 7.973534 5.225211 6.909909 7.138772 0.000000 5.310498 7.380731 5.492569 3.942688 5.439807 3.455052 6.355030 3.437684 6.216435 2.178787 4.701844 2.182644 7.722716 1.095482 7.606108 8.272154 6.210416 4.343788 5.889137 2.508593 5.531385 4.719427 2.519840 8.475406 0.000000 4.496631 6.088250 6.237532 4.680320 3.454409 5.269809 3.924539 5.615398 2.172806 6.562538 4.979624 6.841536 3.432684 7.256459 1.095822 2.181199 5.409444 5.588094 2.507803 7.197566 4.521150 6.020018 7.640235 4.346386 8.294888 0.000000 6.301638 4.784739 5.789763 5.447484 3.956188 6.381312 3.450546 6.181271 3.444346 7.740257 6.252465 7.576657 2.174479 8.269708 2.184198 1.095176 4.674194 5.827715 4.352880 8.520766 5.483039 7.242867 8.248699 2.515403 9.360030 2.520633 0.000000 0.992264 7.618080 6.218621 4.181930 4.246893 3.290246 5.421023 5.472173 3.729090 4.100766 2.035020 5.990228 6.050290 5.413136 4.586387 5.705279 6.305580 6.268962 3.058298 3.990751 2.406029 2.380981 7.060793 7.043610 6.174680 4.688283 6.519631 0.000000 7.657887 0.995155 2.362733 4.882129 4.476127 5.910494 3.257781 4.800916 5.692978 6.695882 6.536289 5.752816 3.719476 6.641436 5.963831 5.127268 1.963322 4.345558 6.622571 7.587863 5.927552 7.089573 6.053195 3.280582 7.499648 7.040053 5.744074 8.216991 0.000000 C14H12O3 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 0 216.1479999999999 AuxInfo=1/0/N:14,12,15,16,10,8,9,13,11,6,4,5,7,17,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29OOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s1s6;s8;s7;s10s12;s9;s13s15;s2s3s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6399242 0.4093828 0.2955919 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= 8001 NPrTT= 41434 LenC2= 7388 LenP2D= 24916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.65D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.090869335902 -765.182392084704 -0.091522748802 -765.240249108717 -0.057857024014 -764.714998103982 0.525251004736 -765.340573771173 -0.625575667191 -765.369651045513 -0.029077274341 -765.383872295656 -0.014221250143 -765.384483615382 -0.000611319726 -765.384497570943 -0.000013955561 -765.384504004300 -0.000006433357 -765.384476521748 0.000027482552 -765.384476697883 -0.000000176134 -765.384476629433 0.000000068450 -765.384476809160 -0.000000179727 -765.384476821437 -0.000000012277 -765.384476822352 -0.000000000915 -765.384476822387 -0.000000000035 -765.384476822420 -0.000000000033 -765.384476822 18 7.616301750424e+02 -4.065785011769e+03 1.399154992919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739962. IVT= 134552 IEndB= 134552 NGot= 4160749568 MDV= 3981716947 LenX= 3981716947 LenY= 3981678870 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= 18915 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= 4160749080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614071. 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= 18915 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= 8.93D-15 1.11D-09 XBig12= 4.34D+02 8.48D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.93D-15 1.11D-09 XBig12= 1.21D+02 2.45D+00. 87 vectors produced by pass 2 Test12= 8.93D-15 1.11D-09 XBig12= 5.25D-01 7.28D-02. 87 vectors produced by pass 3 Test12= 8.93D-15 1.11D-09 XBig12= 3.63D-04 1.49D-03. 69 vectors produced by pass 4 Test12= 8.93D-15 1.11D-09 XBig12= 7.61D-08 1.84D-05. 11 vectors produced by pass 5 Test12= 8.93D-15 1.11D-09 XBig12= 7.50D-12 2.50D-07. 3 vectors produced by pass 6 Test12= 8.93D-15 1.11D-09 XBig12= 2.12D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 431 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.872 -17.954 173.973 6.884 2.754 102.809 391.241 -34.809 339.331 27.655 1.596 187.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1340S Wed May 3 09:16:52 2017 -18.80689 -18.76298 -18.76037 -10.03642 -9.94605 -9.93305 -9.93128 -9.91851 -9.91829 -9.91756 -9.91634 -9.91180 -9.90919 -9.90377 -9.90316 -9.90260 -9.90249 -1.01222 -0.93129 -0.92114 -0.79831 -0.77395 -0.71128 -0.70280 -0.69165 -0.65981 -0.61379 -0.60171 -0.56122 -0.55162 -0.52828 -0.51347 -0.47823 -0.45494 -0.45375 -0.43193 -0.42809 -0.41218 -0.40728 -0.40280 -0.39146 -0.38582 -0.37453 -0.36883 -0.36244 -0.34472 -0.33435 -0.32761 -0.32076 -0.31264 -0.30746 -0.29484 -0.27946 -0.27268 -0.24772 -0.23820 -0.22860 -0.22274 -0.21785 -0.20922 -0.08913 -0.05286 -0.04019 -0.02753 -0.00372 0.04157 0.04484 0.08740 0.09664 0.09889 0.10940 0.11613 0.12875 0.13256 0.13673 0.13863 0.14476 0.15737 0.16323 0.16772 0.17382 0.17928 0.19531 0.20208 0.21121 0.21971 0.23436 0.23698 0.25639 0.26037 0.26229 0.27965 0.28328 0.28771 0.29263 0.29480 0.31055 0.32130 0.33357 0.34157 0.34693 0.35293 0.36035 0.36393 0.37347 0.37870 0.38140 0.38847 0.39138 0.39923 0.40682 0.40948 0.42159 0.42993 0.43230 0.43990 0.44658 0.45808 0.46748 0.48264 0.49462 0.49661 0.50688 0.53032 0.53773 0.54571 0.57800 0.58958 0.60446 0.61022 0.61924 0.62906 0.63414 0.64044 0.64947 0.65692 0.66505 0.67727 0.73235 0.73507 0.75058 0.76200 0.79896 0.81957 0.83093 0.83538 0.85314 0.87043 0.89492 0.91608 0.92131 0.92556 0.96425 0.97062 0.97652 0.99116 1.01055 1.01837 1.02787 1.04270 1.09882 1.10681 1.13205 1.15183 1.16015 1.19713 1.21181 1.23571 1.25498 1.29155 1.31224 1.36014 1.48399 1.49226 1.61588 1.67644 1.73436 22.26363 22.43722 22.49254 22.54680 22.57014 22.58316 22.60487 22.61886 22.66935 22.68285 22.69475 22.71505 22.77912 22.79821 41.46124 41.48159 41.55622 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 O 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 -0.461026 -0.438190 -0.228054 0.245355 0.206399 0.346697 0.087263 -0.370493 -0.369352 -0.373236 -0.538465 -0.231363 -0.340319 -0.247293 -0.237690 -0.234707 0.059827 0.242865 0.305204 0.231074 0.218391 0.204983 0.227961 0.274490 0.226736 0.233948 0.234766 0.342828 0.381402 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C C C C C C C C C -0.118198 -0.056788 -0.228054 0.245355 0.206399 0.346697 0.087263 -0.127628 -0.064149 -0.142163 -0.115092 -0.003402 -0.065829 -0.020557 -0.003742 0.000059 0.059827 0.00000 -4.35441900e-01 4.55730654e-01 3.32519992e-01 2.03871618e+02 -1.79539556e+01 1.73973122e+02 6.88381915e+00 2.75398237e+00 1.02808693e+02 -5.6071 0.0005 0.0009 0.0009 5.1279 9.2879 28.8430 51.0877 68.8344 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 28.8158 51.0755 68.8140 84.4755 108.0553 134.4923 139.7422 188.0515 239.9559 255.5447 265.2913 293.5133 344.3940 383.1196 392.9198 408.4052 489.1035 502.5273 540.3898 564.1275 588.4613 590.9944 599.6594 620.1278 679.1817 702.2203 750.2815 756.6163 772.0934 778.5982 790.6187 817.0059 880.7107 895.6350 926.1726 957.6615 972.9312 976.6271 988.3015 989.4476 997.7994 1001.9323 1046.9574 1048.8702 1111.7077 1117.0408 1160.3255 1162.2332 1174.7995 1179.5522 1194.2791 1233.4431 1262.9065 1285.3827 1302.9504 1305.6084 1370.3043 1376.2096 1395.7979 1422.4520 1442.0319 1470.6522 1482.4376 1497.8780 1569.6854 1586.1441 1602.0475 1613.4846 1644.3704 2963.1831 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