Gaussian 09 GINC-KIMIK2131 CBGUSER 000074414 EM64L-G09RevD.01 6-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 148.1171 0 1 AuxInfo=1/0/N:12,3,2,5,4,9,11,8,7,6,10,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:26OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s6;s7;s1s8;s9s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9168.inp" -scrdir="/scratch/" chk=000074414.chk nprocshared=8 mem=31GB #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 000074414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 12 12 12 10 12 3 4 13 14 5 15 16 6 17 18 7 19 20 7 8 9 10 21 11 22 11 23 24 25 26 1.3608 1.4268 1.5231 1.5276 1.0957 1.0975 1.5276 1.0958 1.0975 1.5085 1.0974 1.0966 1.5082 1.0973 1.0965 1.4072 1.4032 1.4033 1.3945 1.0878 1.3944 1.0874 1.3918 1.0846 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 3 4 4 13 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 4 4 7 5 5 6 6 6 10 7 7 11 1 1 8 9 9 10 1 1 1 24 24 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 12 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 7 8 8 6 9 9 10 21 21 11 22 22 8 11 11 10 23 23 24 25 26 25 26 26 117.0774 110.4555 110.2152 109.5419 109.6103 109.9093 107.0463 110.4533 110.2088 109.5491 109.615 109.9061 107.0463 113.254 109.2502 108.694 108.0154 109.8986 107.5744 113.2504 109.2521 108.6939 108.0194 109.9077 107.5626 121.5033 119.0339 119.4054 121.5133 119.0369 119.3915 120.6174 119.888 119.4946 120.6211 120.16 119.2188 120.0117 120.0221 119.9663 119.9783 116.1304 123.8913 111.5524 111.5691 107.1686 112.271 106.967 106.9568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 12 12 10 10 10 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 17 17 18 18 3 3 19 19 20 20 4 4 8 8 4 4 7 7 5 5 6 6 6 6 21 21 7 7 22 22 1 1 8 8 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 8 11 24 25 26 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 21 10 21 11 22 11 22 1 11 1 11 10 23 10 23 9 23 9 23 179.9778 -0.0051 63.2963 -63.1659 -179.9332 -62.3877 176.3421 58.8136 176.3423 55.0722 -62.4563 58.8144 -62.4557 -179.9843 47.1399 -73.299 169.5844 168.7682 48.3292 -68.7873 -73.8438 165.7173 48.6007 47.1705 -73.2725 169.6241 168.7924 48.3494 -68.754 -73.8186 165.7385 48.6351 -18.3839 164.3896 102.7538 -74.4727 -140.1563 42.6172 -18.415 164.3794 102.7256 -74.48 -140.1914 42.603 3.8463 -178.9578 -178.9373 -1.7414 178.5617 -1.4688 1.276 -178.7544 178.5166 -1.4832 1.2508 -178.749 179.7293 -0.2878 -0.2403 179.7426 -0.2627 179.7757 179.7372 -0.2245 179.7571 -0.2844 -0.2258 179.7327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4775 LenP2D= 16719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.56D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00551 0.00635 0.01135 0.01300 0.01336 0.01600 0.02096 0.02101 0.02104 0.02169 0.02176 0.02184 0.02210 0.02761 0.03116 0.04100 0.04355 0.04980 0.05350 0.05813 0.06088 0.07268 0.07957 0.07972 0.09309 0.09481 0.09521 0.10194 0.10679 0.11528 0.12162 0.14708 0.16000 0.16000 0.16024 0.16153 0.16399 0.18375 0.18942 0.21405 0.23008 0.23703 0.24197 0.24737 0.28249 0.28785 0.28820 0.29311 0.30939 0.31705 0.33797 0.33964 0.33969 0.33981 0.33998 0.34059 0.34073 0.34157 0.34183 0.34206 0.34468 0.35083 0.35100 0.35715 0.37017 0.40880 0.41883 0.44588 0.45859 0.46585 0.48274 0.53189 RFO step: Lambda=-5.90546731D-07. 1 2 3 0.00131082 0.00000149 0.00000000 0.00000127 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 D66 D67 D68 2.66105 2.76356 2.91835 2.91944 2.09111 2.09514 2.91887 2.09119 2.09520 2.88897 2.09844 2.09201 2.88730 2.09906 2.09285 2.69640 2.66927 2.67285 2.67067 2.07114 2.66791 2.07463 2.67685 2.06723 2.09425 2.09426 2.07875 2.04690 1.92496 1.93135 1.90416 1.91509 1.91775 1.86971 1.92292 1.93018 1.90478 1.91665 1.91844 1.87015 1.97547 1.89777 1.92749 1.89533 1.91248 1.85076 1.97177 1.89498 1.92494 1.90302 1.91408 1.85089 2.11800 2.07964 2.08531 2.12295 2.09225 2.06780 2.11549 2.10480 2.06290 2.13553 2.07474 2.07292 2.01536 2.17547 2.09235 2.06988 2.09277 2.12053 1.94578 1.94576 1.83620 1.90768 1.91359 1.91360 -3.14090 0.00001 1.06825 -1.06904 3.14120 -1.10647 3.05455 1.00146 3.05436 0.93220 -1.12088 1.00149 -1.12067 3.10943 0.82528 -1.28251 2.97678 2.95724 0.84945 -1.17445 -1.27454 2.90086 0.87696 0.83578 -1.27739 2.98477 2.96597 0.85280 -1.16822 -1.26394 2.90608 0.88505 -0.30670 2.85841 1.80248 -1.31560 -2.46645 0.69866 -0.31853 2.84386 1.79008 -1.33072 -2.47353 0.68886 0.04934 -3.11276 -3.11584 0.00524 3.11480 -0.02587 -0.00373 3.13879 3.11781 -0.02458 -0.00364 3.13716 3.14135 0.00041 -0.00115 3.14109 0.00037 3.14024 -3.14043 -0.00056 -3.13959 0.00375 0.00129 -3.13855 0.00016 0.00022 0.00012 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00007 0.00002 -0.00001 0.00010 0.00007 0.00005 0.00007 0.00001 0.00021 -0.00003 -0.00006 0.00004 -0.00008 -0.00008 0.00009 0.00012 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00013 0.00011 -0.00005 -0.00006 0.00002 0.00012 -0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00070 0.00066 0.00008 -0.00015 -0.00007 -0.00002 -0.00008 -0.00006 -0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00003 0.00017 0.00000 0.00001 0.00006 -0.00001 0.00015 -0.00003 -0.00009 -0.00007 -0.00011 -0.00012 -0.00008 0.00008 -0.00035 0.00019 -0.00008 0.00020 0.00003 0.00001 -0.00046 0.00019 -0.00008 0.00030 0.00004 0.00002 -0.00003 -0.00007 0.00019 -0.00009 0.00014 -0.00015 -0.00012 -0.00011 0.00021 -0.00007 0.00021 -0.00012 -0.00009 0.00021 -0.00012 -0.00020 0.00011 0.00008 0.00001 0.00019 -0.00019 0.00001 -0.00005 0.00004 -0.00058 0.00043 0.00015 -0.00012 -0.00014 0.00026 -0.00021 -0.00016 -0.00093 0.00063 0.00034 0.00030 -0.00006 -0.00001 -0.00001 -0.00056 -0.00028 -0.00104 -0.00124 -0.00133 -0.00119 -0.00139 -0.00148 -0.00128 -0.00147 -0.00156 0.00064 0.00083 0.00095 0.00079 0.00097 0.00109 0.00094 0.00112 0.00124 0.00125 0.00149 0.00159 0.00138 0.00163 0.00173 0.00162 0.00186 0.00196 -0.00039 0.00006 -0.00056 -0.00011 -0.00072 -0.00027 -0.00104 -0.00103 -0.00131 -0.00130 -0.00138 -0.00137 0.00056 0.00055 0.00011 0.00010 -0.00048 -0.00036 -0.00003 0.00008 -0.00007 -0.00013 -0.00006 -0.00012 -0.00003 -0.00008 -0.00014 -0.00019 -0.00005 -0.00018 0.00001 -0.00012 0.00006 0.00019 0.00012 0.00025 -0.00003 0.00042 0.00041 0.00015 0.00002 0.00004 0.00003 0.00000 0.00005 -0.00001 0.00002 0.00004 0.00020 0.00006 -0.00002 0.00018 0.00008 0.00004 0.00010 0.00003 0.00036 -0.00005 -0.00023 0.00016 -0.00020 -0.00019 0.00029 -0.00012 0.00007 0.00037 -0.00024 -0.00002 0.00000 -0.00019 -0.00018 0.00034 -0.00002 0.00002 -0.00007 -0.00010 0.00018 -0.00014 0.00008 -0.00033 0.00011 0.00009 -0.00014 -0.00038 0.00031 -0.00008 0.00010 0.00020 0.00004 -0.00002 -0.00002 -0.00014 0.00012 0.00001 0.00004 -0.00008 0.00004 -0.00012 0.00012 0.00000 0.00032 -0.00030 -0.00003 0.00012 -0.00060 0.00049 -0.00027 -0.00038 0.00080 0.00050 -0.00035 -0.00031 0.00021 0.00036 -0.00010 -0.00028 -0.00018 0.00009 -0.00004 -0.00011 -0.00018 -0.00031 -0.00038 -0.00001 -0.00015 -0.00022 -0.00063 -0.00022 -0.00029 -0.00013 0.00027 0.00020 -0.00038 0.00003 -0.00004 0.00114 0.00160 0.00140 0.00147 0.00192 0.00173 0.00132 0.00177 0.00158 -0.00003 0.00015 -0.00033 -0.00015 -0.00034 -0.00016 -0.00189 -0.00110 -0.00251 -0.00173 -0.00227 -0.00148 0.00131 0.00053 0.00113 0.00035 -0.00027 -0.00032 -0.00010 -0.00014 -0.00103 -0.00071 -0.00027 0.00005 -0.00011 -0.00025 -0.00007 -0.00021 -0.00007 0.00000 -0.00039 -0.00032 0.00018 0.00011 0.00033 0.00026 0.00067 0.00108 0.00048 0.00001 -0.00005 0.00002 -0.00005 -0.00006 0.00003 -0.00003 0.00003 0.00001 0.00017 0.00008 -0.00005 0.00035 0.00008 0.00005 0.00016 0.00001 0.00051 -0.00008 -0.00032 0.00010 -0.00032 -0.00031 0.00022 -0.00004 -0.00028 0.00056 -0.00031 0.00018 0.00003 -0.00018 -0.00064 0.00054 -0.00010 0.00032 -0.00002 -0.00008 0.00014 -0.00021 0.00027 -0.00042 0.00025 -0.00006 -0.00026 -0.00049 0.00053 -0.00015 0.00030 0.00007 -0.00005 0.00019 -0.00015 -0.00034 0.00023 0.00009 0.00005 0.00010 -0.00015 -0.00012 0.00007 0.00005 -0.00026 0.00013 0.00013 -0.00001 -0.00074 0.00075 -0.00047 -0.00054 -0.00013 0.00113 -0.00002 -0.00002 0.00015 0.00035 -0.00011 -0.00084 -0.00045 -0.00095 -0.00128 -0.00144 -0.00137 -0.00170 -0.00186 -0.00129 -0.00162 -0.00178 0.00002 0.00061 0.00065 0.00066 0.00124 0.00129 0.00057 0.00115 0.00120 0.00239 0.00309 0.00299 0.00285 0.00355 0.00345 0.00293 0.00363 0.00354 -0.00042 0.00021 -0.00089 -0.00026 -0.00106 -0.00043 -0.00293 -0.00213 -0.00382 -0.00302 -0.00365 -0.00285 0.00187 0.00108 0.00124 0.00045 -0.00075 -0.00068 -0.00013 -0.00006 -0.00111 -0.00085 -0.00033 -0.00007 -0.00014 -0.00033 -0.00021 -0.00040 -0.00012 -0.00018 -0.00039 -0.00044 0.00024 0.00030 0.00045 0.00051 2.66171 2.76464 2.91884 2.91944 2.09107 2.09516 2.91882 2.09114 2.09523 2.88894 2.09847 2.09201 2.88748 2.09913 2.09281 2.69675 2.66934 2.67290 2.67083 2.07115 2.66842 2.07455 2.67654 2.06732 2.09393 2.09395 2.07897 2.04686 1.92468 1.93191 1.90385 1.91527 1.91779 1.86953 1.92228 1.93072 1.90468 1.91697 1.91842 1.87007 1.97562 1.89756 1.92776 1.89491 1.91273 1.85070 1.97151 1.89450 1.92546 1.90286 1.91439 1.85096 2.11795 2.07982 2.08517 2.12261 2.09249 2.06789 2.11554 2.10490 2.06275 2.13541 2.07480 2.07297 2.01510 2.17561 2.09248 2.06988 2.09202 2.12128 1.94531 1.94522 1.83606 1.90881 1.91358 1.91358 -3.14075 0.00036 1.06814 -1.06988 3.14074 -1.10743 3.05327 1.00002 3.05300 0.93050 -1.12274 1.00020 -1.12229 3.10765 0.82530 -1.28191 2.97743 2.95790 0.85070 -1.17316 -1.27397 2.90201 0.87816 0.83817 -1.27430 2.98777 2.96882 0.85635 -1.16477 -1.26100 2.90971 0.88859 -0.30712 2.85862 1.80158 -1.31586 -2.46751 0.69823 -0.32146 2.84173 1.78626 -1.33374 -2.47718 0.68601 0.05121 -3.11168 -3.11460 0.00569 3.11405 -0.02655 -0.00386 3.13873 3.11670 -0.02542 -0.00397 3.13709 3.14121 0.00008 -0.00136 3.14070 0.00024 3.14006 -3.14082 -0.00100 -3.13934 0.00405 0.00174 -3.13804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000044 0.007454 0.001311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.043338e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 12 12 12 10 12 3 4 13 14 5 15 16 6 17 18 7 19 20 7 8 9 10 21 11 22 11 23 24 25 26 1.4082 1.4624 1.5443 1.5449 1.1066 1.1087 1.5446 1.1066 1.1087 1.5288 1.1104 1.107 1.5279 1.1108 1.1075 1.4269 1.4125 1.4144 1.4133 1.096 1.4118 1.0978 1.4165 1.0939 1.1082 1.1082 1.1 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 10 3 3 3 4 4 13 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 4 4 7 5 5 6 6 6 10 7 7 11 1 1 8 9 9 10 1 1 1 24 24 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 12 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 7 8 8 6 9 9 10 21 21 11 22 22 8 11 11 10 23 23 24 25 26 25 26 26 117.2787 110.2922 110.6584 109.1006 109.7265 109.8793 107.1265 110.1754 110.591 109.1357 109.8159 109.9188 107.1514 113.1862 108.7345 110.437 108.5944 109.5773 106.0407 112.9741 108.5746 110.2907 109.0348 109.669 106.048 121.3525 119.1544 119.4796 121.6361 119.8773 118.4762 121.2084 120.5959 118.1956 122.3568 118.8737 118.7695 115.4717 124.6454 119.8828 118.5956 119.9066 121.4977 111.485 111.4838 105.2063 109.3022 109.6407 109.641 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 10 10 10 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 17 17 18 18 3 3 19 19 20 20 4 4 8 8 4 4 7 7 5 5 6 6 6 6 21 21 7 7 22 22 1 1 8 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 8 11 24 25 26 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 21 10 21 11 22 11 22 1 11 1 11 10 23 10 23 9 23 9 -179.9601 0.0005 61.2061 -61.2516 179.9774 -63.3963 175.0126 57.3796 175.0022 53.4112 -64.2219 57.3812 -64.2098 178.1571 47.285 -73.4825 170.5567 169.4376 48.6701 -67.2907 -73.0255 166.207 50.2462 47.8868 -73.1888 171.0149 169.9376 48.8619 -66.9343 -72.4183 166.506 50.7098 -17.5726 163.7746 103.2743 -75.3786 -141.3171 40.0301 -18.2505 162.9411 102.5638 -76.2447 -141.7227 39.4688 2.8271 -178.3482 -178.5243 0.3003 178.4646 -1.4822 -0.2138 179.8394 178.6373 -1.4082 -0.2086 179.7459 179.986 0.0234 -0.0659 179.9714 0.021 179.9225 -179.9335 -0.032 -179.8851 0.2151 0.0739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,3,2,5,4,9,11,8,7,6,10,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:26OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s6;s7;s1s8;s9s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.170710 0.000000 6.460745 1.523149 0.000000 4.895455 1.527615 2.505977 0.000000 5.672946 2.505919 1.527587 2.985056 0.000000 3.670958 2.535478 2.884142 1.508470 2.544364 0.000000 4.165414 2.884149 2.535214 2.544438 1.508244 1.407207 0.000000 2.386436 3.819724 4.278269 2.509765 3.822423 1.403177 2.426540 0.000000 3.655531 4.278375 3.819596 3.822547 2.509697 2.426460 1.403283 2.785090 0.000000 1.360838 4.953936 5.137595 3.800206 4.312149 2.430407 2.804592 1.394550 2.412626 0.000000 2.384164 5.137554 4.953700 4.312182 3.799948 2.804386 2.430390 2.412635 1.394370 1.391794 0.000000 1.426818 7.326146 7.434134 6.156774 6.441696 4.807701 4.980722 3.670541 4.101579 2.378100 2.707467 0.000000 7.033121 1.095737 2.161952 2.158196 3.460539 3.463690 3.931532 4.648661 5.333845 5.877548 6.161280 8.253075 0.000000 6.351779 1.097475 2.154700 2.163303 2.731530 2.902446 3.138939 4.105168 4.424230 5.153434 5.282953 7.461022 1.763555 0.000000 7.498216 2.161888 1.095760 3.460560 2.158250 3.931598 3.463520 5.333805 4.648628 6.161366 5.877365 8.429923 2.470567 2.508146 0.000000 6.557820 2.154778 1.097456 2.731686 2.163222 3.138743 2.901941 4.423949 4.104762 5.282881 5.153056 7.536815 2.508330 3.061810 1.763560 0.000000 5.159192 2.154799 2.850418 1.097357 3.538631 2.122162 3.123169 2.881630 4.332964 4.160554 4.748336 6.440405 2.410718 3.054804 3.805792 2.639071 0.000000 4.962218 2.147121 3.441907 1.096648 3.897552 2.145739 3.354346 2.697046 4.514834 4.054676 4.794541 6.302756 2.533165 2.408610 4.281084 3.766190 1.770185 0.000000 6.081400 2.850120 2.154752 3.538263 1.097294 3.122914 2.121971 4.332633 2.881634 4.748035 4.160137 6.783964 3.805583 2.638600 2.410897 3.054731 4.297227 4.255786 0.000000 6.129658 3.441824 2.147020 3.897773 1.096546 3.354413 2.145580 4.514926 2.696989 4.794753 4.054618 6.735956 4.281052 3.765840 2.532936 2.408677 4.256548 4.884313 1.769919 0.000000 2.621037 4.174284 4.902063 2.703735 4.702766 2.161822 3.413733 1.087816 3.872866 2.149858 3.394972 4.038846 4.820508 4.481940 5.951150 4.989713 2.908993 2.533540 5.208993 5.454739 0.000000 4.527575 4.905826 4.178648 4.705290 2.708402 3.415117 2.164475 3.872410 1.087400 3.392651 2.146393 4.715840 5.954976 4.993532 4.825400 4.485717 5.211664 5.456529 2.913810 2.538430 4.960157 0.000000 2.691867 6.173455 5.886255 5.395287 4.619788 3.887135 3.383801 3.420353 2.110178 2.190221 1.084633 2.407826 7.211151 6.277228 6.753780 6.073406 5.812045 5.865701 4.896603 4.708883 4.324760 2.403001 0.000000 2.093754 7.456651 7.545320 6.427888 6.421231 5.028311 5.031809 4.033141 4.033117 2.718903 2.718255 1.095338 8.444445 7.443716 8.473202 7.788206 6.872806 6.552051 6.592691 6.729713 4.519254 4.512241 2.226651 0.000000 2.093921 7.542788 7.452120 6.419232 6.423515 5.029417 5.024782 4.032521 4.029182 2.718205 2.716692 1.095292 8.470446 7.787092 8.439914 7.437774 6.589686 6.729257 6.869574 6.546525 4.517397 4.510101 2.228311 1.819007 0.000000 2.038875 8.189590 8.398293 6.934199 7.474467 5.678169 5.992728 4.424852 5.181078 3.272945 3.787280 1.094936 9.069225 8.326084 9.415434 8.474041 7.164477 6.969501 7.821322 7.799193 4.568886 5.810672 3.485540 1.760292 1.760139 0.000000 2.5197429 0.5412796 0.4552379 -9.88816 -9.88584 -9.88540 -9.88358 -9.88327 -9.88199 -9.88136 -0.98317 -0.78232 -0.73396 -0.69485 -0.67283 -0.65510 -0.62051 -0.56625 -0.53922 -0.53454 -0.48708 -0.46878 -0.43741 -0.42165 -0.41849 -0.39842 -0.38519 -0.37970 -0.37267 -0.36367 -0.34598 -0.33447 -0.32380 -0.31731 -0.31712 -0.28348 -0.27202 -0.26476 -0.26058 -0.25808 -0.20857 -0.17731 -0.02641 -0.00483 0.06194 0.09358 0.10201 0.11338 0.11405 0.11572 0.12494 0.12849 0.15066 0.16048 0.16723 0.16958 0.17672 0.18466 0.19349 0.19757 0.20008 0.20687 0.21646 0.22011 0.23179 0.24038 0.24139 0.25400 0.27278 0.28262 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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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13220 0.85948 0.93850 0.87864 0.97733 1.18450 1.31462 0.12629 0.35752 0.47207 1.17424 0.81425 0.72312 0.61457 0.88648 0.88427 0.90926 0.13729 0.09506 0.18461 1.17425 0.81425 0.72316 0.61409 0.89925 0.87206 0.90840 0.16902 0.06466 0.18444 1.17421 0.81417 0.72416 0.63266 0.87490 0.90155 0.92458 0.09194 0.17863 0.22102 1.17421 0.81417 0.72383 0.63088 0.87352 0.90378 0.92252 0.09503 0.18001 0.22237 1.17436 0.81384 0.75411 0.40341 0.91788 0.91801 0.76335 -0.11370 -0.15361 0.21116 1.17431 0.81387 0.75041 0.40507 0.91209 0.91490 0.78747 -0.06407 -0.19217 0.20995 1.17426 0.81400 0.74325 0.55975 0.91801 0.93738 0.80659 0.08981 0.24316 0.25702 1.17435 0.81396 0.74892 0.55701 0.92800 0.93972 0.76506 0.05415 0.19282 0.24966 1.17437 0.81397 0.77740 0.25685 0.80934 0.94342 0.82297 -0.07192 -0.06908 0.19179 1.17425 0.81407 0.74485 0.52217 0.94304 0.91645 0.81046 0.10517 0.09032 0.29187 1.17428 0.81430 0.74870 0.67656 0.81770 0.87719 0.97207 0.13937 0.15899 0.18384 0.51990 0.26891 0.51811 0.27309 0.51998 0.26982 0.51816 0.27339 0.51633 0.25954 0.51794 0.25702 0.51715 0.26289 0.51859 0.26051 0.51655 0.22642 0.52193 0.24351 0.52095 0.23120 0.51694 0.26185 0.51691 0.26165 0.51698 0.23550 0.1807 -1.2380 -0.0436 1.2519 -60.5516 -69.2415 -74.1113 -5.4986 -0.1741 0.3054 7.4166 -1.2734 -6.1432 -5.4986 -0.1741 0.3054 56.6418 -0.8643 0.2185 -1.7721 -16.0513 -0.6803 -0.0716 1.9027 -0.0242 -0.7531 -2278.3243 -584.8813 -120.9397 -29.8173 0.7789 7.7945 -2.0919 0.6423 0.8008 -537.5474 -445.8349 -126.7007 2.9066 -1.2653 3.9229 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 0 148.1171 AuxInfo=1/0/N:12,3,2,5,4,9,11,8,7,6,10,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:26OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s6;s7;s1s8;s9s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.222138 0.000000 6.541673 1.544326 0.000000 4.917696 1.544900 2.535055 0.000000 5.779303 2.533011 1.544602 3.024399 0.000000 3.703253 2.565866 2.916602 1.528779 2.580204 0.000000 4.251664 2.914330 2.561745 2.577415 1.527894 1.426872 0.000000 2.385787 3.857983 4.320927 2.536996 3.866338 1.412515 2.452518 0.000000 3.757514 4.321616 3.860104 3.858235 2.547168 2.441522 1.414410 2.796411 0.000000 1.408165 5.014912 5.200618 3.849617 4.374531 2.461954 2.847180 1.413258 2.431888 0.000000 2.501490 5.212055 5.023018 4.379084 3.863657 2.850982 2.476110 2.449221 1.411796 1.416530 0.000000 1.462414 7.460095 7.608370 6.249217 6.646286 4.911508 5.153457 3.721528 4.296985 2.451375 2.886842 0.000000 7.083659 1.106569 2.194362 2.182947 3.500473 3.505686 3.976677 4.698715 5.390417 5.950062 6.248708 8.383186 0.000000 6.398589 1.108698 2.175938 2.186501 2.741334 2.928489 3.152900 4.136787 4.455480 5.205286 5.345924 7.589436 1.782212 0.000000 7.598840 2.193537 1.106612 3.501566 2.183865 3.980090 3.503911 5.391692 4.706812 6.240527 5.962254 8.629736 2.503412 2.549392 0.000000 6.613181 2.176418 1.108731 2.744342 2.186771 3.150274 2.919481 4.446287 4.129060 5.323994 5.201805 7.682456 2.550986 3.089324 1.782559 0.000000 5.191946 2.172972 2.877064 1.110447 3.588303 2.157056 3.173875 2.929833 4.382792 4.227771 4.830449 6.537647 2.433104 3.084550 3.835730 2.644734 0.000000 4.943589 2.192403 3.496420 1.107041 3.957227 2.167231 3.396743 2.708539 4.556319 4.090125 4.858530 6.346299 2.576748 2.471606 4.354003 3.796924 1.771440 0.000000 6.216475 2.870029 2.170863 3.582845 1.110773 3.177345 2.162244 4.395451 2.954147 4.835793 4.254417 7.023265 3.829661 2.635229 2.432960 3.083932 4.351276 4.326108 0.000000 6.250968 3.494683 2.190609 3.960885 1.107491 3.401495 2.167968 4.568105 2.721079 4.855882 4.102971 6.956265 4.352962 3.792797 2.573520 2.472590 4.337032 4.961692 1.772143 0.000000 2.555016 4.226660 4.961275 2.743384 4.760728 2.184568 3.452403 1.096000 3.892178 2.159214 3.430346 4.013808 4.884603 4.528337 6.024654 5.030010 2.971469 2.543968 5.280158 5.526209 0.000000 4.657448 4.945577 4.208475 4.742341 2.730095 3.434941 2.169209 3.894257 1.097849 3.423673 2.165727 4.953219 6.007766 5.022313 4.871825 4.502020 5.259637 5.506229 2.976487 2.530395 4.989992 0.000000 2.797729 6.270411 5.987044 5.472908 4.721882 3.944733 3.458258 3.450412 2.174833 2.196006 1.093931 2.590338 7.318998 6.364637 6.874893 6.150745 5.900998 5.934409 5.035230 4.797068 4.343502 2.485638 0.000000 2.134010 7.611431 7.733996 6.541282 6.631587 5.143512 5.204930 4.090857 4.222640 2.775827 2.871770 1.108227 8.597459 7.593879 8.691511 7.946777 6.990258 6.627786 6.843420 6.943593 4.513054 4.745749 2.382872 0.000000 2.134000 7.698434 7.645497 6.532242 6.642870 5.144278 5.207295 4.091444 4.224311 2.776135 2.872375 1.108232 8.627589 7.934093 8.657778 7.605232 6.709883 6.794473 7.120957 6.784443 4.513230 4.746958 2.380966 1.807842 0.000000 2.047588 8.262847 8.525617 6.962573 7.647120 5.734598 6.134120 4.433258 5.363603 3.330574 3.960564 1.100026 9.130482 8.396931 9.569181 8.572188 7.194806 6.937246 8.030659 7.999861 4.484573 6.049949 3.683823 1.804921 1.804929 0.000000 2.4368534 0.5237393 0.4403154 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4762 LenP2D= 16606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.31D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.870513196405 -501.946905415957 -0.076392219553 -502.087368461056 -0.140463045099 -502.090430710755 -0.003062249699 -502.102884229944 -0.012453519189 -502.103140993033 -0.000256763090 -502.103153554232 -0.000012561199 -502.103156873472 -0.000003319239 -502.103365406519 -0.000208533047 -502.103365413376 -0.000000006857 -502.103365645670 -0.000000232294 -502.103365697115 -0.000000051445 -502.103365709719 -0.000000012604 -502.103365709978 -0.000000000259 -502.103365709985 -0.000000000007 -502.103365709994 -0.000000000009 -502.103365710 16 5.002351507277e+02 -2.538520784456e+03 8.511408700137e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.11088689e-02 -4.87060126e-01 -1.71612361e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 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 0.016223674 0.033718105 0.001309335 -0.002616667 0.002527342 0.001061059 -0.003336433 -0.002446430 -0.001138937 -0.001858974 0.001651254 -0.003488057 -0.002660466 -0.000398653 0.003011242 0.003495673 0.003320592 0.002293057 -0.005658293 -0.008277381 -0.002013830 -0.001995459 0.009637263 -0.000574782 -0.003342545 0.003592923 0.000973881 -0.006376102 -0.010778236 0.000039751 -0.005269205 -0.025450619 -0.001421981 0.019369349 0.002566755 0.000117075 -0.005409387 0.004850209 0.000811443 -0.000081111 -0.001301046 -0.006985299 -0.006626614 -0.003126368 -0.000727600 0.000302176 0.001301608 0.007060463 -0.001495215 0.004685430 0.006496331 0.003115785 0.006710034 -0.001148743 -0.003470605 -0.004246291 -0.006681841 0.000936798 -0.007463980 0.001392511 0.002199028 0.005381747 -0.000196627 -0.002089866 -0.006164794 0.000209811 0.007212130 0.000377242 0.000000404 -0.001310047 -0.008367855 -0.004261088 -0.001357777 -0.008660043 0.003641534 0.002100154 0.006361195 0.000220885 0.033718105 0.006942534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.112835541618 -502.112855059901 -0.000019518283 -502.112851826018 0.000003233883 -502.112857798199 -0.000005972181 -502.112857883695 -0.000000085497 -502.112857892010 -0.000000008314 -502.112857893693 -0.000000001683 -502.112857893732 -0.000000000040 -502.112857893737 -0.000000000005 -502.112857893745 -0.000000000009 -502.112857894 10 4.994864409480e+02 -2.517181018889e+03 8.409564004603e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.782946 -9.952437 -9.944856 -9.903584 -9.896864 -9.896101 -9.895064 -9.891442 -9.890930 -9.888238 -9.888019 -9.888015 -0.957889 -0.775216 -0.727272 -0.689550 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1.112617 1.122167 1.131726 1.169745 1.190551 1.205368 1.271988 1.291097 1.354683 1.417065 1.451965 1.463379 1.790311 22.312599 22.518598 22.535791 22.570421 22.603135 22.621762 22.676282 22.689206 22.713973 22.745440 22.810519 41.566740 29.116602 15.956846 15.958386 15.955045 15.954706 15.954581 15.954530 15.957052 15.957179 15.958540 15.956497 15.954824 2.537570 1.469400 1.433794 1.517834 1.619375 1.530886 1.627523 1.478168 1.421872 1.453048 1.497739 1.300008 1.219450 1.172628 1.152500 1.261017 1.227698 1.114812 1.091996 1.286795 1.087799 1.321667 1.292932 1.447313 1.205830 1.102753 1.894031 1.443328 1.557475 1.520610 1.176640 1.643945 1.349710 1.608692 1.882305 1.137328 1.267048 1.540397 1.266423 1.049576 1.082272 1.156805 1.166664 1.290848 1.367584 0.967552 1.186167 1.202213 1.579709 1.106053 1.212111 1.432285 1.639223 1.292337 1.609001 1.204575 1.146413 1.313309 1.461037 1.535318 1.474901 1.257883 1.526792 1.419057 1.719749 1.418373 1.524370 1.404258 1.825550 1.610891 1.625834 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78295 -9.95244 -9.94486 -9.90358 -9.89686 -9.89610 -9.89506 -9.89144 -9.89093 -9.88824 -9.88802 -9.88802 -0.95789 -0.77522 -0.72727 -0.68955 -0.66618 -0.65023 -0.61556 -0.56379 -0.53602 -0.53129 -0.48465 -0.46112 -0.43139 -0.41772 -0.40523 -0.39402 -0.38502 -0.37506 -0.37405 -0.35993 -0.34184 -0.33515 -0.32721 -0.31469 -0.31130 -0.28272 -0.27547 -0.26780 -0.26332 -0.25472 -0.20832 -0.17841 -0.02942 -0.01243 0.05119 0.09141 0.09679 0.10630 0.10810 0.11023 0.12069 0.12334 0.14717 0.15549 0.15863 0.16540 0.17304 0.17454 0.18330 0.19107 0.19519 0.20149 0.20390 0.21086 0.22705 0.23617 0.23699 0.24825 0.26156 0.27773 0.28195 0.29239 0.29533 0.30162 0.31601 0.32496 0.33241 0.34891 0.35594 0.36756 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-0.02427 0.98136 0.56793 -1.14283 -0.92194 -1.50172 0.70552 -0.01231 -0.49003 -0.36649 -0.52221 1.26682 -0.53087 -0.60230 -0.05771 0.32739 0.15169 -0.33747 -0.02389 -0.11544 0.02742 0.03160 0.01154 -0.00332 0.00444 0.01680 -0.03318 -0.04973 0.04860 -0.00950 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13233 0.85937 0.94506 0.90121 0.95329 1.15950 1.31610 0.14872 0.37175 0.48353 1.17429 0.81427 0.72193 0.63080 0.87752 0.87596 0.90233 0.13474 0.09775 0.18196 1.17430 0.81427 0.72208 0.62992 0.89261 0.86140 0.90149 0.16849 0.06411 0.18195 1.17426 0.81419 0.72224 0.65516 0.86588 0.89266 0.91704 0.09698 0.17977 0.21356 1.17426 0.81419 0.72187 0.65394 0.86261 0.89656 0.91526 0.09955 0.18255 0.21471 1.17441 0.81386 0.75314 0.43177 0.91047 0.90780 0.75785 -0.10145 -0.16732 0.21533 1.17436 0.81391 0.74939 0.43263 0.90251 0.90574 0.78253 -0.07251 -0.19200 0.21322 1.17430 0.81401 0.74401 0.57614 0.91158 0.93172 0.79762 0.09247 0.23220 0.25840 1.17438 0.81400 0.74880 0.56604 0.91621 0.93382 0.76468 0.03897 0.18143 0.25483 1.17447 0.81400 0.77507 0.31823 0.79080 0.92728 0.81107 -0.06826 -0.07059 0.20336 1.17431 0.81412 0.74393 0.53654 0.93193 0.90157 0.80670 0.10554 0.07950 0.29090 1.17435 0.81432 0.74796 0.68442 0.78326 0.88932 0.96236 0.12097 0.17047 0.18926 0.51523 0.27846 0.51336 0.28318 0.51527 0.27949 0.51335 0.28300 0.51103 0.27123 0.51361 0.26360 0.51153 0.27407 0.51392 0.26740 0.51256 0.23397 0.51692 0.25661 0.51625 0.24553 0.51186 0.26994 0.51186 0.27003 0.51343 0.24467 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O 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 -0.270853 -0.411547 -0.410619 -0.531734 -0.535508 0.304139 0.290220 -0.532448 -0.393167 0.324570 -0.385036 -0.536675 0.206304 0.203458 0.205245 0.203653 0.217737 0.222796 0.214403 0.218689 0.253477 0.226467 0.238223 0.218195 0.218110 0.241901 0.00000 6.80276526e-02 -4.66043274e-01 -1.08309543e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1729 -1.1846 -0.0275 1.1974 -59.5271 -69.1267 -74.7729 -5.0467 -0.1178 0.3248 8.2818 -1.3178 -6.9640 -5.0467 -0.1178 0.3248 62.0516 1.7469 0.4649 -1.4293 -13.5810 -0.5818 -0.3089 3.1002 0.1655 -0.9829 -2331.8392 -601.9841 -123.0992 -24.5836 1.4948 2.9685 -2.5859 0.6601 0.7984 -550.2740 -464.2859 -131.4364 3.5069 -1.3676 1.7795 0 -502.1128579 3.111E-9 8.504E-5 6.1573253,-0.979755,-5.1775703,-3.7521272,-0.0875571,0.2414765 C01 [X(C11H14O1)] 0.0680277 -0.4660433 -0.010831 @ -0.000063950 0.000140156 0.000013639 0.000000261 0.000104461 0.000001079 -0.000061199 -0.000117185 -0.000010051 0.000012002 -0.000012815 -0.000023918 -0.000037804 -0.000042736 0.000036038 -0.000076968 0.000125945 -0.000038043 0.000036866 -0.000068258 0.000057086 0.000018726 0.000021481 -0.000001412 -0.000138280 -0.000207425 0.000020989 -0.000107328 -0.000134132 -0.000024616 0.000239046 0.000318422 0.000007780 0.000150449 -0.000357904 -0.000025943 0.000002260 0.000008018 -0.000046312 -0.000009213 -0.000023347 -0.000009904 0.000003448 -0.000021229 0.000052580 0.000011980 0.000008750 0.000012775 0.000004652 -0.000023954 0.000012198 -0.000010818 0.000008433 0.000000775 -0.000007827 0.000042001 -0.000029334 0.000005001 -0.000013506 -0.000028026 -0.000004934 0.000013276 -0.000004327 0.000013333 0.000025182 0.000005209 -0.000041410 -0.000109840 0.000011409 -0.000006810 0.000128926 0.000015425 -0.000007849 0.000136691 -0.000001053 0.000076364 0.000050587 -0.000004041 148.1171 AuxInfo=1/0/N:12,3,2,5,4,9,11,8,7,6,10,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:26OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s6;s7;s1s8;s9s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000074414 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,3,2,5,4,9,11,8,7,6,10,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:26OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s6;s7;s1s8;s9s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25592.inp" -scrdir="/scratch/" chk=000074414-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 000074414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 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 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 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 (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| 0.000361 0.000086 0.014132 0.003254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.482493e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.6253172058 148 344 148 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,3,2,5,4,9,11,8,7,6,10,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:26OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s6;s7;s1s8;s9s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.222138 0.000000 6.541673 1.544326 0.000000 4.917697 1.544900 2.535056 0.000000 5.779303 2.533011 1.544602 3.024400 0.000000 3.703253 2.565865 2.916602 1.528779 2.580204 0.000000 4.251664 2.914330 2.561745 2.577416 1.527894 1.426871 0.000000 2.385787 3.857983 4.320928 2.536997 3.866338 1.412515 2.452519 0.000000 3.757514 4.321615 3.860103 3.858235 2.547168 2.441522 1.414410 2.796411 0.000000 1.408166 5.014912 5.200618 3.849618 4.374531 2.461954 2.847180 1.413258 2.431888 0.000000 2.501491 5.212055 5.023018 4.379084 3.863657 2.850982 2.476109 2.449221 1.411796 1.416530 0.000000 1.462414 7.460094 7.608370 6.249217 6.646286 4.911507 5.153456 3.721527 4.296985 2.451375 2.886841 0.000000 7.083659 1.106570 2.194362 2.182947 3.500473 3.505686 3.976677 4.698715 5.390416 5.950061 6.248708 8.383185 0.000000 6.398589 1.108697 2.175939 2.186501 2.741334 2.928489 3.152900 4.136787 4.455480 5.205285 5.345924 7.589436 1.782211 0.000000 7.598840 2.193537 1.106611 3.501566 2.183865 3.980090 3.503911 5.391692 4.706812 6.240527 5.962254 8.629735 2.503411 2.549392 0.000000 6.613181 2.176418 1.108730 2.744342 2.186771 3.150274 2.919481 4.446288 4.129060 5.323994 5.201805 7.682456 2.550985 3.089323 1.782558 0.000000 5.191946 2.172973 2.877064 1.110446 3.588304 2.157056 3.173876 2.929833 4.382792 4.227770 4.830449 6.537646 2.433105 3.084550 3.835730 2.644734 0.000000 4.943588 2.192403 3.496420 1.107041 3.957227 2.167231 3.396743 2.708538 4.556319 4.090124 4.858529 6.346298 2.576748 2.471606 4.354002 3.796923 1.771439 0.000000 6.216476 2.870027 2.170863 3.582845 1.110772 3.177344 2.162244 4.395451 2.954147 4.835792 4.254417 7.023264 3.829661 2.635229 2.432959 3.083932 4.351276 4.326108 0.000000 6.250969 3.494683 2.190610 3.960886 1.107491 3.401495 2.167969 4.568106 2.721079 4.855882 4.102971 6.956265 4.352962 3.792798 2.573520 2.472591 4.337032 4.961692 1.772144 0.000000 2.555016 4.226660 4.961275 2.743385 4.760728 2.184568 3.452403 1.096000 3.892178 2.159214 3.430347 4.013808 4.884604 4.528337 6.024654 5.030011 2.971469 2.543968 5.280158 5.526209 0.000000 4.657448 4.945577 4.208476 4.742342 2.730096 3.434941 2.169209 3.894257 1.097849 3.423673 2.165726 4.953218 6.007766 5.022314 4.871825 4.502020 5.259637 5.506228 2.976488 2.530396 4.989992 0.000000 2.797729 6.270410 5.987044 5.472909 4.721882 3.944733 3.458258 3.450413 2.174833 2.196007 1.093931 2.590338 7.318998 6.364637 6.874893 6.150745 5.900998 5.934409 5.035231 4.797068 4.343502 2.485637 0.000000 2.134010 7.611431 7.733997 6.541283 6.631587 5.143512 5.204930 4.090857 4.222640 2.775827 2.871770 1.108227 8.597459 7.593879 8.691510 7.946777 6.990258 6.627785 6.843421 6.943593 4.513054 4.745749 2.382872 0.000000 2.134000 7.698434 7.645497 6.532243 6.642870 5.144278 5.207295 4.091445 4.224312 2.776136 2.872376 1.108233 8.627589 7.934093 8.657778 7.605233 6.709883 6.794473 7.120957 6.784443 4.513231 4.746957 2.380966 1.807842 0.000000 2.047589 8.262847 8.525617 6.962574 7.647121 5.734598 6.134120 4.433258 5.363603 3.330575 3.960564 1.100027 9.130482 8.396931 9.569181 8.572188 7.194806 6.937246 8.030659 7.999861 4.484573 6.049948 3.683823 1.804920 1.804929 0.000000 C11H14O 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 0 148.1171 AuxInfo=1/0/N:12,3,2,5,4,9,11,8,7,6,10,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:26OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s6;s7;s1s8;s9s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4368531 0.5237393 0.4403154 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= 5050 NPrTT= 25494 LenC2= 4762 LenP2D= 16606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.31D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.898427421439 -501.965946093950 -0.067518672511 -502.094922292564 -0.128976198615 -502.098847330761 -0.003925038196 -502.112369263556 -0.013521932795 -502.112679165527 -0.000309901971 -502.112694502891 -0.000015337364 -502.112699846674 -0.000005343783 -502.112861429804 -0.000161583130 -502.112861287619 0.000000142185 -502.112861685960 -0.000000398340 -502.112861735803 -0.000000049843 -502.112861751505 -0.000000015702 -502.112861751855 -0.000000000350 -502.112861751877 -0.000000000022 -502.112861751895 -0.000000000018 -502.112861752 16 4.994864276736e+02 -2.517180997007e+03 8.409563903754e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532385. IVT= 86634 IEndB= 86634 NGot= 4160749568 MDV= 4099871084 LenX= 4099871084 LenY= 4099848739 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749156 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.65D-15 1.23D-09 XBig12= 2.60D+02 9.51D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.65D-15 1.23D-09 XBig12= 8.14D+01 1.82D+00. 78 vectors produced by pass 2 Test12= 5.65D-15 1.23D-09 XBig12= 3.31D-01 5.97D-02. 78 vectors produced by pass 3 Test12= 5.65D-15 1.23D-09 XBig12= 1.08D-04 1.31D-03. 41 vectors produced by pass 4 Test12= 5.65D-15 1.23D-09 XBig12= 8.62D-09 9.98D-06. 3 vectors produced by pass 5 Test12= 5.65D-15 1.23D-09 XBig12= 5.08D-13 8.82D-08. 2 vectors produced by pass 6 Test12= 5.65D-15 1.23D-09 XBig12= 3.56D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 358 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.990 0.097 119.273 -0.137 -1.191 71.280 268.490 6.566 235.859 -0.752 -4.536 116.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT703.600S Tue Jun 6 16:49:30 2017 -18.78295 -9.95244 -9.94486 -9.90358 -9.89686 -9.89610 -9.89506 -9.89144 -9.89093 -9.88824 -9.88802 -9.88802 -0.95789 -0.77522 -0.72727 -0.68955 -0.66618 -0.65023 -0.61556 -0.56379 -0.53602 -0.53129 -0.48465 -0.46113 -0.43139 -0.41772 -0.40523 -0.39402 -0.38502 -0.37506 -0.37405 -0.35993 -0.34184 -0.33515 -0.32721 -0.31469 -0.31130 -0.28272 -0.27547 -0.26780 -0.26332 -0.25472 -0.20832 -0.17841 -0.02942 -0.01243 0.05119 0.09141 0.09679 0.10630 0.10810 0.11023 0.12069 0.12334 0.14717 0.15549 0.15863 0.16540 0.17304 0.17454 0.18330 0.19107 0.19519 0.20149 0.20390 0.21086 0.22705 0.23617 0.23699 0.24825 0.26156 0.27773 0.28195 0.29239 0.29533 0.30162 0.31601 0.32496 0.33241 0.34891 0.35594 0.36755 0.37574 0.38245 0.39349 0.40501 0.41445 0.41736 0.42525 0.43461 0.43766 0.44657 0.45382 0.47275 0.49027 0.50181 0.50768 0.53622 0.55689 0.56986 0.60576 0.63402 0.65218 0.69001 0.73498 0.75119 0.76304 0.78615 0.80038 0.82093 0.87053 0.88440 0.94285 0.95070 0.97720 0.98195 0.99420 1.02009 1.04885 1.05357 1.06826 1.09368 1.10885 1.11262 1.12217 1.13173 1.16974 1.19055 1.20537 1.27199 1.29110 1.35468 1.41706 1.45197 1.46338 1.79031 22.31260 22.51860 22.53579 22.57042 22.60313 22.62176 22.67628 22.68921 22.71397 22.74544 22.81052 41.56674 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O 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 -0.270853 -0.411542 -0.410641 -0.531727 -0.535500 0.304134 0.290217 -0.532450 -0.393171 0.324575 -0.385038 -0.536676 0.206304 0.203459 0.205248 0.203661 0.217737 0.222795 0.214403 0.218689 0.253478 0.226468 0.238223 0.218195 0.218110 0.241902 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.270853 -0.001779 -0.001732 -0.091195 -0.102407 0.304134 0.290217 -0.278972 -0.166702 0.324575 -0.146815 0.141531 0.00000 -6.94702176e-02 4.65865587e-01 -9.36113334e-03 1.66989541e+02 9.69738940e-02 1.19273396e+02 -1.36672688e-01 -1.19059263e+00 7.12799961e+01 -12.2825 -0.0007 -0.0004 -0.0002 7.7704 12.6131 67.7491 106.0518 121.7166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.6236 106.0196 121.7075 192.5093 209.1617 233.4627 293.2265 320.1061 340.2825 379.3287 431.9778 444.7446 476.5091 540.7034 570.6369 607.9713 688.7400 704.0307 723.9640 798.9044 827.1912 857.9594 875.2990 885.7388 910.6442 938.2382 941.2754 994.6975 1007.9483 1083.1617 1092.3340 1113.0450 1123.6543 1132.7782 1142.7232 1161.8744 1175.3511 1204.3405 1231.9691 1246.6929 1254.8052 1279.1748 1326.6656 1333.0946 1344.4343 1352.0270 1382.9069 1424.0019 1437.6114 1453.0998 1459.3539 1464.5050 1469.4433 1474.7649 1475.1823 1497.6686 1582.1432 1625.2689 2952.3794 2953.1837 2958.4771 2977.1090 2977.9299 3015.2720 3021.2391 3037.3975 3038.4601 3046.9313 3110.9214 3121.3837 3138.3864 3161.0207 2.9922 2.7541 2.6402 3.4936 2.2437 1.3034 2.1505 2.9120 2.8385 4.0600 2.6746 3.3507 3.2340 4.1484 2.9575 3.0147 3.4532 3.0018 4.5265 1.4075 1.5379 3.0016 1.7691 2.2153 1.4555 2.4995 1.4074 2.4944 4.1264 1.8522 1.6769 1.2600 1.8061 1.1687 1.5145 1.4082 1.5071 2.1828 1.6076 1.4477 2.1572 1.2082 1.4783 1.5471 1.4027 1.6751 5.2810 3.1270 1.2546 1.1407 1.0891 1.0503 1.0865 1.1014 1.0714 2.4647 6.8883 6.9553 1.0565 1.0411 1.0644 1.0637 1.0621 1.0940 1.0949 1.1036 1.0987 1.1043 1.0890 1.0988 1.0914 1.0936 0.0081 0.0182 0.0230 0.0763 0.0578 0.0419 0.1089 0.1758 0.1936 0.3442 0.2941 0.3905 0.4326 0.7146 0.5674 0.6565 0.9651 0.8766 1.3978 0.5293 0.6200 1.3018 0.7986 1.0240 0.7111 1.2964 0.7347 1.4541 2.4700 1.2804 1.1789 0.9197 1.3435 0.8836 1.1652 1.1200 1.2266 1.8654 1.4375 1.3257 2.0012 1.1648 1.5330 1.6199 1.4938 1.8041 5.9505 3.7360 1.5278 1.4191 1.3666 1.3272 1.3822 1.4114 1.3737 3.2573 10.1591 10.8247 5.4256 5.3498 5.4890 5.5546 5.5496 5.8604 5.8885 5.9986 5.9761 6.0404 6.2097 6.3076 6.3334 6.4381 3.7403 3.9688 0.7689 3.1970 0.1337 0.2680 0.9614 1.3052 6.0895 1.3434 4.1284 3.1832 1.6460 5.5360 3.8520 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