Gaussian 09 GINC-KIMIK2026 CBGUSER 000081579 EM64L-G09RevD.01 13-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 156.09449999999998 0 1 AuxInfo=1/0/N:10,12,8,9,7,4,6,5,11,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s1s4;;s5s6;s4;s6s8;s4;s2s3s6;s1;s7;s8;s9;s10;s10;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26584.inp" -scrdir="/scratch/" chk=000081579.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 000081579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 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 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 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 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 10 12 12 12 5 12 11 22 11 5 8 10 7 7 9 11 13 9 14 15 16 17 18 19 20 21 1.3626 1.4261 1.3614 0.9811 1.2355 1.3948 1.3949 1.4932 1.3948 1.3949 1.3949 1.4541 1.0876 1.3948 1.0868 1.0864 1.0951 1.0944 1.0956 1.0942 1.0947 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 5 5 8 1 1 4 7 7 9 5 5 6 4 4 9 6 6 8 4 4 4 16 16 17 2 2 3 1 1 1 19 19 20 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 22 8 10 10 4 7 7 9 11 11 6 13 13 9 14 14 8 15 15 16 17 18 17 18 18 3 6 6 19 20 21 20 21 21 117.0144 111.8437 120.0001 120.7397 119.2602 120.7554 119.2491 119.9955 120.0013 120.0136 119.9852 120.0044 119.2794 120.7162 120.0063 120.8034 119.1902 119.9925 122.4328 117.5748 111.155 110.2781 111.3984 109.1577 106.6745 108.0514 122.0821 112.4842 125.4336 111.0608 110.3209 108.2303 109.9663 108.5924 108.6007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 5 22 22 8 8 10 10 5 5 10 10 5 5 5 8 8 8 1 1 4 4 9 9 11 11 7 7 11 11 7 7 9 9 4 4 14 14 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 5 5 12 12 12 11 11 5 5 5 5 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 4 7 19 20 21 3 6 1 7 1 7 9 14 9 14 16 17 18 16 17 18 6 13 6 13 5 13 5 13 8 15 8 15 2 3 2 3 6 15 6 15 -90.008 90.0256 58.0214 -64.1735 177.1352 -0.0223 -179.9692 -179.9855 -0.0194 0.0234 179.9895 0.0053 -179.8679 179.9966 0.1234 -41.6991 79.5065 -160.5209 138.3098 -100.4846 19.488 179.986 0.0331 0.0194 -179.9336 -0.0053 179.9469 179.9986 -0.0491 -0.0087 179.9678 179.9873 -0.0362 179.9341 -0.0107 -0.062 179.9933 0.0087 -179.9689 179.884 -0.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4020 LenP2D= 14157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.96D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00486 0.01285 0.01535 0.01657 0.01937 0.02018 0.02158 0.02169 0.02177 0.02198 0.02201 0.02246 0.02727 0.05800 0.07035 0.07305 0.10136 0.10772 0.13307 0.15103 0.15936 0.15977 0.15998 0.16027 0.16162 0.16237 0.16561 0.16843 0.21614 0.21944 0.23370 0.24267 0.24678 0.24926 0.25696 0.29393 0.31307 0.33240 0.34057 0.34124 0.34287 0.34342 0.34455 0.34736 0.35126 0.35249 0.35921 0.37001 0.40643 0.42662 0.42961 0.44769 0.45540 0.46498 0.48147 0.50793 0.53402 0.54045 0.85824 RFO step: Lambda=-8.33245114D-09. 1 2 0.00070077 0.00000064 0.00000062 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.65260 2.77130 2.65727 1.87939 2.37576 2.70336 2.67069 2.85686 2.66217 2.68356 2.67318 2.80378 2.06695 2.66830 2.07107 2.06485 2.08922 2.08937 2.08401 2.09183 2.09190 2.07812 2.05060 1.89106 2.05687 2.09361 2.13270 2.00349 2.16491 2.11478 2.09943 2.05085 2.13290 2.08677 2.13761 2.05881 2.12764 2.06791 2.08763 2.08088 2.08762 2.11469 1.93683 1.93672 1.94005 1.85046 1.89874 1.89830 2.11450 1.96988 2.19881 1.94100 1.94141 1.83490 1.91153 1.91701 1.91676 -3.14066 0.00113 1.06734 -1.06842 3.14110 -0.00022 3.14109 3.14153 -0.00026 0.00028 -3.14151 -0.00021 -3.14154 3.14103 -0.00030 -1.02044 1.03225 -3.13600 2.12151 -2.10898 0.00595 -3.14122 0.00048 0.00059 -3.14089 -0.00045 3.14104 3.14124 -0.00046 -0.00001 3.14131 3.14148 -0.00039 -3.13934 0.00194 0.00235 -3.13955 0.00035 -3.14097 -3.14151 0.00036 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 0.00000 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 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00007 -0.00008 0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00009 -0.00001 0.00007 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00014 0.00015 -0.00011 -0.00011 -0.00013 0.00000 -0.00002 -0.00004 -0.00005 -0.00006 -0.00006 0.00006 0.00004 0.00007 0.00005 -0.00172 -0.00182 -0.00171 -0.00173 -0.00183 -0.00172 0.00000 0.00001 0.00000 0.00001 0.00004 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00004 -0.00006 -0.00006 -0.00009 -0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00007 0.00006 0.00001 0.00000 0.00005 0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00003 -0.00001 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00003 0.00004 0.00003 0.00004 -0.00004 -0.00004 -0.00002 -0.00007 -0.00008 -0.00021 -0.00021 -0.00022 -0.00008 -0.00006 0.00001 0.00002 0.00000 0.00001 -0.00005 0.00003 -0.00004 0.00004 -0.00020 -0.00016 -0.00019 -0.00021 -0.00017 -0.00021 0.00002 -0.00006 0.00001 -0.00007 -0.00002 0.00005 -0.00004 0.00003 0.00000 0.00003 0.00002 0.00005 -0.00043 -0.00041 -0.00045 -0.00043 0.00004 0.00001 -0.00004 -0.00008 -0.00001 -0.00009 0.00007 0.00001 0.00000 0.00004 -0.00002 -0.00003 -0.00005 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00005 -0.00005 -0.00001 -0.00004 0.00005 -0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00005 -0.00002 0.00005 -0.00005 0.00002 0.00003 0.00003 0.00006 0.00006 -0.00006 -0.00006 -0.00002 0.00008 0.00007 -0.00033 -0.00031 -0.00035 -0.00007 -0.00008 -0.00003 -0.00002 -0.00005 -0.00005 0.00001 0.00007 0.00003 0.00009 -0.00192 -0.00198 -0.00190 -0.00195 -0.00200 -0.00193 0.00002 -0.00005 0.00001 -0.00005 0.00001 0.00008 -0.00003 0.00003 -0.00003 0.00002 0.00002 0.00007 -0.00046 -0.00047 -0.00051 -0.00052 0.00002 -0.00004 -0.00004 -0.00009 2.65260 2.77121 2.65734 1.87940 2.37576 2.70339 2.67067 2.85683 2.66212 2.68359 2.67316 2.80375 2.06693 2.66830 2.07106 2.06484 2.08924 2.08938 2.08399 2.09184 2.09188 2.07812 2.05065 1.89101 2.05686 2.09357 2.13275 2.00346 2.16493 2.11480 2.09944 2.05084 2.13290 2.08675 2.13763 2.05880 2.12764 2.06792 2.08763 2.08088 2.08761 2.11470 1.93684 1.93672 1.94006 1.85041 1.89871 1.89835 2.11444 1.96990 2.19884 1.94104 1.94147 1.83496 1.91147 1.91694 1.91673 -3.14059 0.00120 1.06702 -1.06873 3.14075 -0.00029 3.14101 3.14150 -0.00028 0.00023 -3.14156 -0.00021 -3.14148 3.14106 -0.00021 -1.02236 1.03027 -3.13791 2.11956 -2.11099 0.00402 -3.14120 0.00044 0.00060 -3.14095 -0.00044 3.14111 3.14121 -0.00043 -0.00004 3.14133 3.14150 -0.00032 -3.13980 0.00147 0.00184 -3.14007 0.00036 -3.14100 -3.14155 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.003515 0.000701 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.576330e-08 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 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 10 12 12 12 5 12 11 22 11 5 8 10 7 7 9 11 13 9 14 15 16 17 18 19 20 21 1.4037 1.4665 1.4062 0.9945 1.2572 1.4306 1.4133 1.5118 1.4088 1.4201 1.4146 1.4837 1.0938 1.412 1.096 1.0927 1.1056 1.1056 1.1028 1.1069 1.107 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 11 5 5 8 1 1 4 7 7 9 5 5 6 4 4 9 6 6 8 4 4 4 16 16 17 2 2 3 1 1 1 19 19 20 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 22 8 10 10 4 7 7 9 11 11 6 13 13 9 14 14 8 15 15 16 17 18 17 18 18 3 6 6 19 20 21 20 21 21 117.4908 108.3499 117.8499 119.9552 122.1949 114.7916 124.0404 121.1681 120.2886 117.5051 122.2064 119.5631 122.4759 117.961 121.9049 118.4828 119.6124 119.2254 119.612 121.1625 110.9724 110.9658 111.1567 106.0238 108.7896 108.7646 121.1518 112.8659 125.9823 111.2113 111.2348 105.1322 109.5227 109.8363 109.8221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 5 22 22 8 8 10 10 5 5 10 10 5 5 5 8 8 8 1 1 4 4 9 9 11 11 7 7 11 11 7 7 9 9 4 4 14 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 5 5 12 12 12 11 11 5 5 5 5 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 4 7 19 20 21 3 6 1 7 1 7 9 14 9 14 16 17 18 16 17 18 6 13 6 13 5 13 5 13 8 15 8 15 2 3 2 3 6 15 6 -179.9468 0.065 61.1542 -61.2157 179.9716 -0.0123 179.9709 179.9964 -0.0149 0.016 -179.9954 -0.0123 -179.9972 179.9676 -0.0173 -58.4668 59.1437 -179.6797 121.5537 -120.8359 0.3408 -179.9787 0.0276 0.0338 -179.9599 -0.0258 179.9682 179.9798 -0.0261 -0.0007 179.9837 179.9934 -0.0222 -179.871 0.1113 0.1348 -179.8829 0.02 -179.9641 -179.9952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:10,12,8,9,7,4,6,5,11,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s1s4;;s5s6;s4;s6s8;s4;s2s3s6;s1;s7;s8;s9;s10;s10;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.979745 0.000000 5.121098 2.272984 0.000000 2.397062 4.927560 5.061317 0.000000 1.362573 4.756233 4.267712 1.394820 0.000000 3.654043 2.341343 2.392509 2.789681 2.416028 0.000000 2.378943 3.636213 2.875204 2.415845 1.394821 1.394906 0.000000 3.665830 4.066993 4.803538 1.394906 2.415975 2.415845 2.789590 0.000000 4.152357 2.672328 3.623289 2.416056 2.789864 1.394856 2.416020 1.394827 0.000000 2.857045 6.378732 6.534334 1.493187 2.510828 4.282787 3.789478 2.492283 3.777321 0.000000 4.846541 1.361360 1.235500 4.243807 3.746647 1.454126 2.467680 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0.35741 -0.52760 -0.47120 -0.32185 -0.26220 0.46031 -0.02759 0.04291 -0.13151 0.01520 0.14480 -0.19489 -0.12675 -0.11205 0.36857 0.56507 -0.64374 -0.59740 0.66435 1.14304 -0.61373 -0.25738 -0.23704 0.57027 -0.18052 -0.36110 0.39570 1.56429 -0.18793 -1.01409 0.86615 -0.09243 0.53296 -0.22061 0.06370 0.04270 -0.13967 0.03073 0.05319 0.35725 -0.05178 0.03531 -0.13420 -0.03388 0.00690 0.01175 0.00173 0.00369 0.01181 -0.00258 -0.00550 0.04352 0.00039 0.00003 -0.00007 0.00025 -0.00004 0.00002 -0.00002 -0.00010 0.00008 -0.00008 0.00015 0.00002 0.09615 -0.00142 -0.08535 -0.01927 0.04385 0.01778 -0.06897 0.07264 -0.13813 -0.03875 -0.12010 0.07802 -0.01974 -0.01229 -0.01591 0.06791 -0.00153 0.04570 0.06956 -0.00598 0.00825 -0.06598 0.08532 0.05355 -0.02127 -0.06064 0.00355 -0.00049 0.00081 0.00821 0.00908 -0.00039 0.00013 0.00151 0.00374 0.18870 -0.04818 -0.01266 -0.01418 -0.00304 -0.00109 0.00295 -0.02762 0.00016 0.04960 0.05733 -0.00829 -0.05534 -0.03851 -0.03095 0.00381 -0.03478 0.00563 -0.05024 -0.02152 0.02191 0.04777 -0.00814 0.02422 0.01208 -0.02545 0.01938 0.02412 -0.03212 0.04401 0.04223 -0.03306 -0.00946 -0.03433 0.05352 0.00342 0.00665 -0.01610 0.02671 0.19587 0.03700 0.08208 0.02086 -0.04968 0.01543 0.23691 -0.05555 -0.10431 0.00817 -0.01805 0.07433 -0.11248 -0.16808 -0.30112 -0.09286 0.63072 -0.42832 -0.04269 0.00559 -0.15010 -0.09218 -0.25816 0.11769 0.31382 0.35587 -0.13394 0.32976 0.21053 -0.29925 -0.35068 -0.28850 0.05945 -0.02325 -0.10023 -0.39550 -0.21996 0.08012 0.16323 0.53338 -0.52427 -0.00788 -0.00275 -0.00446 -0.00268 0.00387 0.00403 0.00484 0.00393 -0.01026 0.00041 -0.02779 0.01527 -0.00259 0.00043 0.00005 -0.00002 -0.00156 0.00047 0.00010 0.00022 0.00131 0.00021 0.00085 0.00009 0.00026 0.00710 -0.00093 0.00904 -0.00719 0.01256 0.00386 -0.02604 0.02532 -0.06265 -0.02418 -0.06305 0.04918 -0.01273 -0.02308 -0.00843 0.04416 -0.00016 0.01812 0.04395 -0.00849 0.00771 -0.04589 0.06065 0.04253 -0.00532 -0.03963 0.00652 -0.00078 0.00105 -0.01355 0.02878 -0.00369 0.00092 0.00788 0.02168 1.33953 -0.40145 -0.14050 -0.13365 -0.03623 -0.05753 0.04491 -0.24604 0.13658 0.38234 0.58485 -0.04197 -0.49483 -0.38627 0.05998 0.14229 -0.18398 -0.25667 -0.28408 -0.04058 0.07851 0.37035 0.00127 0.64121 0.12359 -0.17683 -0.11379 -0.15130 -0.20108 -0.04310 0.37425 0.18775 0.27423 0.04456 0.14827 0.15722 0.00714 -0.02434 0.26099 0.22000 0.45811 0.31031 0.01380 -0.19946 -0.01203 0.02780 0.05411 0.07300 0.17015 -0.00308 -0.10107 0.39605 -0.14020 0.42620 0.16260 -1.53254 0.84427 0.02137 0.10844 0.67106 0.17256 0.45295 0.06297 -0.12521 -0.33136 0.85880 -0.35063 -0.35654 -0.19177 0.35013 -0.69800 -0.04259 0.06019 -0.12738 -0.19156 -0.27697 0.20119 0.09559 -0.16470 0.33279 -0.11701 -0.02264 0.06105 0.01728 -0.04794 -0.02847 -0.04784 -0.02596 0.02189 0.02112 -0.00768 -0.00360 -0.00654 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 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 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 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 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 1.13214 0.85962 0.92961 0.88551 1.17869 1.19869 1.11564 0.31283 0.32517 0.33513 1.13227 0.85947 0.94866 0.87174 1.01630 1.19796 1.26762 0.21726 0.40840 0.51057 1.13248 0.85921 0.97205 0.84998 1.28909 1.07843 1.02674 0.42943 0.23774 0.37494 1.17436 0.81389 0.76169 0.35890 0.92437 0.92259 0.75859 -0.08325 -0.16486 0.20390 1.17433 0.81386 0.76838 0.29328 0.86844 0.88403 0.82983 -0.00568 -0.03746 0.19014 1.17426 0.81393 0.75726 0.39445 0.90187 0.93543 0.81988 -0.07335 -0.22649 0.22521 1.17433 0.81391 0.75219 0.56249 0.92264 0.95950 0.75731 0.12214 0.22647 0.22003 1.17435 0.81399 0.75228 0.53429 0.92530 0.93905 0.77169 0.03857 0.18785 0.24442 1.17435 0.81397 0.75385 0.55544 0.95114 0.93263 0.74595 0.10172 0.09756 0.21818 1.17414 0.81430 0.72387 0.72001 0.89030 0.93386 0.93394 0.15738 0.23437 0.22785 1.17453 0.81384 0.80839 0.17745 0.90935 0.83725 0.74106 0.14233 0.11204 0.17099 1.17431 0.81432 0.74860 0.67007 0.93808 0.92634 0.79567 0.18080 0.16808 0.11049 0.51070 0.19875 0.51995 0.23478 0.51555 0.20706 0.50912 0.23590 0.51267 0.25818 0.51414 0.25674 0.51989 0.26878 0.51841 0.25735 0.51695 0.24411 0.47666 0.13755 1.6359 1.9489 -1.9002 3.1757 -58.8445 -68.8028 -71.9261 -5.9409 -3.0074 2.9090 7.6800 -2.2783 -5.4017 -5.9409 -3.0074 2.9090 -54.2879 10.0308 5.3874 20.4466 14.6687 -14.1658 -7.1301 -2.9613 -4.7728 5.8323 -1691.2774 -735.3056 -125.5370 -89.3189 10.7645 -33.8878 -1.8975 8.6123 -5.3959 -501.1399 -363.2371 -158.5564 20.2096 -3.6256 5.4463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:10,12,8,9,7,4,6,5,11,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s1s4;;s5s6;s4;s6s8;s4;s2s3s6;s1;s7;s8;s9;s10;s10;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.149160 0.000000 5.243722 2.320966 0.000000 2.387655 5.077118 5.149830 0.000000 1.403698 4.852769 4.296019 1.430556 0.000000 3.759538 2.408329 2.444127 2.849809 2.444444 0.000000 2.483719 3.707215 2.888353 2.473286 1.408760 1.420081 0.000000 3.680913 4.197656 4.880917 1.413266 2.435728 2.438290 2.820224 0.000000 4.229528 2.785781 3.709599 2.469899 2.828594 1.414586 2.458456 1.412004 0.000000 2.774246 6.559693 6.629818 1.511783 2.547889 4.361445 3.849794 2.561157 3.864174 0.000000 4.966429 1.406168 1.257199 4.332730 3.781588 1.483694 2.482758 3.816819 2.537639 5.843978 0.000000 1.466511 6.507525 5.089424 3.734061 2.453871 4.291951 2.872345 4.888590 5.130579 4.239035 5.171239 0.000000 2.792189 4.026623 2.531050 3.478052 2.199021 2.160911 1.093781 3.913421 3.433490 4.745198 2.641409 2.584103 0.000000 4.547964 4.843101 5.844409 2.162352 3.427345 3.431664 3.916178 1.095962 2.173527 2.759559 4.706486 5.851970 5.009367 0.000000 5.322101 2.427141 4.018534 3.461113 3.921223 2.173131 3.445083 2.187337 1.092671 4.747064 2.762206 6.198649 4.325410 2.519036 0.000000 2.731764 7.112914 7.003583 2.168918 2.852613 4.862558 4.189177 3.296409 4.511048 1.105568 6.313174 4.106264 4.968272 3.539645 5.423252 0.000000 2.741021 7.109912 7.005460 2.168896 2.857076 4.862263 4.192219 3.292381 4.507829 1.105649 6.312916 4.115189 4.973006 3.533078 5.418484 1.766233 0.000000 3.866139 6.860651 7.267294 2.169135 3.468357 4.879683 4.641252 2.668071 4.077946 1.102813 6.347795 5.332564 5.622473 2.404475 4.771685 1.795520 1.795306 0.000000 2.133231 6.271097 4.714268 4.102666 2.775000 4.211049 2.856723 5.113725 5.177489 4.769499 4.917248 1.106948 2.375050 6.116561 6.199222 4.856834 4.524310 5.829714 0.000000 2.133551 6.272808 4.713485 4.103881 2.775811 4.211874 2.857018 5.115059 5.178742 4.770891 4.917793 1.106988 2.374032 6.118034 6.200671 4.518757 4.866948 5.829423 1.808245 0.000000 2.049869 7.603080 6.165908 4.437077 3.329944 5.359203 3.944762 5.713075 6.111208 4.610643 6.270779 1.099693 3.677526 6.597832 7.194132 4.325125 4.335388 5.709921 1.805770 1.805644 0.000000 6.913637 0.994528 2.373294 6.018082 5.678716 3.257554 4.433759 5.186413 3.775526 7.513258 1.961359 7.117527 4.556079 5.835189 3.393028 8.040425 8.037795 7.845354 6.809592 6.811143 8.216996 0.000000 1.5008224 0.6267456 0.4446218 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= 138 138 138 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4020 LenP2D= 14067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.70D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.653487369543 -573.652826452857 0.000660916686 -573.804285642771 -0.151459189914 -573.317241262699 0.487044380072 -573.854440991519 -0.537199728820 -573.898066517705 -0.043625526186 -573.898992081844 -0.000925564140 -573.899024190159 -0.000032108315 -573.899029299105 -0.000005108946 -573.899061309538 -0.000032010433 -573.899061274175 0.000000035363 -573.899061442725 -0.000000168550 -573.899061509670 -0.000000066945 -573.899061518290 -0.000000008620 -573.899061518424 -0.000000000134 -573.899061518464 -0.000000000040 -573.899061518453 0.000000000011 -573.899061518 17 5.720552635746e+02 -2.702136364247e+03 8.760348538325e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.43626681e-01 7.66753056e-01 -7.47605186e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021678972 -0.014127147 0.029703102 -0.013170310 0.028486391 -0.004916359 -0.011139576 -0.032604562 0.003514796 0.017314456 0.017446308 0.000167092 -0.024370512 0.003484221 -0.006602696 -0.002331034 0.004514398 -0.000143008 0.001159607 -0.012859908 0.001795734 -0.009090939 0.001952609 -0.000007130 0.001587117 0.021393617 -0.003483876 0.006570644 0.003383859 0.005366621 0.008143922 -0.003060295 0.001463637 0.006732096 -0.008045450 -0.010730920 -0.002999800 -0.004444980 0.000918417 0.003459459 0.004988096 -0.000022237 -0.007543106 -0.002005920 -0.000201388 0.004755442 -0.005498116 0.001064887 0.007381889 -0.001064957 -0.005142135 -0.000633165 0.005466868 -0.001656581 0.003080910 0.005227003 -0.008193203 -0.005325285 -0.004426447 -0.007045545 0.003314284 -0.002526025 0.003896616 -0.008575072 -0.005679563 0.000254176 0.032604562 0.010144223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.919091163333 -573.919134514818 -0.000043351485 -573.919150224150 -0.000015709333 -573.919150202057 0.000000022094 -573.919150370585 -0.000000168529 -573.919150417931 -0.000000047346 -573.919150438318 -0.000000020387 -573.919150439251 -0.000000000933 -573.919150439277 -0.000000000026 -573.919150439281 -0.000000000004 -573.919150439280 0.000000000001 -573.919150439 11 5.711965877034e+02 -2.678051736470e+03 8.645405614126e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -18.806873 -18.799344 -18.761086 -10.034334 -9.970817 -9.954806 -9.928488 -9.927206 -9.914950 -9.912624 -9.911555 -9.893745 -1.011398 -0.974881 -0.930009 -0.789999 -0.722627 -0.688353 -0.646502 -0.644053 -0.579268 -0.548620 -0.531405 -0.489393 -0.439504 -0.433859 -0.420830 -0.418855 -0.404357 -0.394975 -0.394485 -0.374485 -0.373576 -0.351801 -0.338200 -0.331284 -0.326623 -0.311979 -0.287780 -0.284528 -0.271954 -0.231306 -0.231081 -0.201235 -0.086029 -0.035564 0.007870 0.034490 0.044268 0.086807 0.098329 0.106544 0.111225 0.129925 0.143925 0.153708 0.160557 0.163543 0.166439 0.175032 0.179269 0.188263 0.208845 0.223124 0.226164 0.245313 0.252052 0.253842 0.264169 0.271794 0.281199 0.295587 0.311135 0.319001 0.332372 0.346629 0.357126 0.360533 0.378868 0.387573 0.396552 0.406046 0.420266 0.422071 0.429505 0.449948 0.453889 0.463591 0.477145 0.515397 0.518883 0.566904 0.598518 0.610045 0.633425 0.655483 0.656653 0.678548 0.698203 0.732625 0.768670 0.777842 0.797970 0.827156 0.835226 0.840903 0.867341 0.897923 0.942274 0.957370 1.001159 1.023675 1.044591 1.054606 1.072067 1.086491 1.087115 1.094536 1.142381 1.176998 1.197362 1.251739 1.323681 1.353336 1.446375 1.578766 1.722743 1.784792 22.265217 22.480556 22.509824 22.559362 22.597059 22.636359 22.675689 22.714645 22.783905 41.462755 41.546400 41.554212 29.116256 29.116463 29.117287 15.956717 15.955616 15.958226 15.953794 15.955418 15.953015 15.954761 15.954499 15.955929 2.503899 2.534030 2.846952 1.554645 1.597173 1.688761 1.544558 1.621872 1.765985 1.538893 1.639773 1.566434 1.462301 1.453626 1.857846 1.160227 1.850278 1.479487 1.508000 0.981311 1.356744 1.381414 1.947165 1.560565 1.193522 1.532397 2.146492 1.588365 2.327811 2.442810 1.309359 1.707616 1.830559 1.553172 2.000584 1.822193 1.666780 1.124769 1.448167 1.852900 1.229125 1.290419 1.244642 2.155230 1.393854 1.145388 2.014929 1.314452 0.920637 1.789988 1.675174 1.153125 1.237819 1.679973 1.450761 1.361754 1.333871 1.356321 1.662170 1.654108 1.322364 1.298560 1.676248 1.424266 2.452751 2.338533 1.827171 2.343787 2.081411 1.550962 2.383684 2.118497 1.433107 1.535355 1.552969 2.220345 2.285998 1.515014 2.423470 2.663726 2.647351 2.960854 2.419035 2.686933 2.019281 2.415033 2.520924 2.515824 2.646192 2.729123 2.656838 2.700151 3.021109 2.594581 2.878752 3.083667 2.857422 2.948743 2.862059 2.898801 2.498418 2.728472 2.531976 2.760678 2.808944 2.930086 2.903966 2.811282 2.732717 2.767056 2.740059 3.014606 2.940356 4.848615 5.206828 5.383013 57.411031 57.406503 57.390742 57.407223 57.405931 57.396866 57.389400 57.397768 57.383447 105.853695 105.841419 105.841660 5.711965877034D+02 PT2537.300S 2017-06-13T07:50:24.000+02:00 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 O O O C C C C C C C C C H H H H H H H H H H -0.273041 -0.430246 -0.250099 0.329805 0.220856 0.277556 -0.511020 -0.381776 -0.344783 -0.810027 0.112756 -0.526757 0.290551 0.245277 0.277390 0.254984 0.229152 0.229119 0.211326 0.224243 0.238942 0.385793 0.00000 -9.95481 -9.92849 -9.92721 -9.91495 -9.91262 -9.91156 -9.89374 -1.01140 -0.97488 -0.93001 -0.79000 -0.72263 -0.68835 -0.64650 -0.64405 -0.57927 -0.54862 -0.53141 -0.48939 -0.43950 -0.43386 -0.42083 -0.41885 -0.40436 -0.39497 -0.39448 -0.37448 -0.37358 -0.35180 -0.33820 -0.33128 -0.32662 -0.31198 -0.28778 -0.28453 -0.27195 -0.23131 -0.23108 -0.20123 -0.08603 -0.03556 0.00787 0.03449 0.04427 0.08681 0.09833 0.10654 0.11123 0.12992 0.14392 0.15371 0.16056 0.16354 0.16644 0.17503 0.17927 0.18826 0.20884 0.22312 0.22616 0.24531 0.25205 0.25384 0.26417 0.27179 0.28120 0.29559 0.31114 0.31900 0.33237 0.34663 0.35713 0.36053 0.37887 0.38757 0.39655 0.40605 0.42027 0.42207 0.42950 0.44995 0.45389 0.46359 0.47715 0.51540 0.51888 0.56690 0.59852 0.61005 0.63342 0.65548 0.65665 0.67855 0.69820 0.73262 0.76867 0.77784 0.79797 0.82716 0.83523 0.84090 0.86734 0.89792 0.94227 0.95737 1.00116 1.02367 1.04459 1.05461 1.07207 1.08649 1.08712 1.09454 1.14238 1.17700 1.19736 1.25174 1.32368 1.35334 1.44637 1.57877 1.72274 1.78479 22.26522 22.48056 22.50982 22.55936 22.59706 22.63636 22.67569 22.71464 22.78391 41.46275 41.54640 41.55421 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 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 -18.80687 -18.79934 -18.76109 -10.03433 -9.97082 -9.95481 -9.92849 -9.92721 -9.91495 -9.91262 -9.91156 -9.89374 -1.01140 -0.97488 -0.93001 -0.79000 -0.72263 -0.68835 -0.64650 -0.64405 -0.57927 -0.54862 -0.53141 -0.48939 -0.43950 -0.43386 -0.42083 -0.41885 -0.40436 -0.39497 -0.39448 -0.37448 -0.37358 -0.35180 -0.33820 -0.33128 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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 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 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 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 1.13233 0.85937 0.94427 0.90420 1.12838 1.00110 1.30060 0.34845 0.17709 0.47496 1.13236 0.85938 0.95267 0.89309 0.99084 1.18466 1.26938 0.21844 0.41978 0.51924 1.13253 0.85917 0.97462 0.85852 1.29515 1.05279 1.02694 0.45056 0.23094 0.38036 1.17441 0.81397 0.75952 0.39093 0.91952 0.89527 0.76011 -0.09139 -0.16948 0.19958 1.17444 0.81386 0.77146 0.34809 0.82784 0.88855 0.82008 0.02829 -0.09000 0.19898 1.17432 0.81394 0.75301 0.45046 0.88380 0.92245 0.81204 -0.09019 -0.21562 0.22538 1.17430 0.81397 0.74468 0.57329 0.90162 0.95021 0.78723 0.10511 0.18740 0.26281 1.17439 0.81405 0.75252 0.54189 0.91237 0.93290 0.76817 0.03221 0.19258 0.25251 1.17438 0.81403 0.75193 0.56493 0.94496 0.91452 0.75353 0.11564 0.09477 0.22264 1.17418 0.81432 0.72397 0.72465 0.88017 0.92346 0.93123 0.15317 0.22129 0.23609 1.17464 0.81383 0.80609 0.24315 0.87590 0.83561 0.72660 0.13047 0.10954 0.17975 1.17435 0.81431 0.74856 0.68922 0.98078 0.69332 0.96068 0.22765 0.06003 0.18664 0.50933 0.20893 0.51577 0.24681 0.51180 0.21537 0.50545 0.25132 0.50543 0.25149 0.51141 0.27229 0.51133 0.26173 0.51132 0.26179 0.51296 0.24248 0.47303 0.14497 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 O O O C C C C C C C C C H H H H H H H H H H -0.270734 -0.439846 -0.261577 0.347553 0.218401 0.270410 -0.500612 -0.373596 -0.351320 -0.782536 0.104401 -0.535529 0.281741 0.237422 0.272831 0.243229 0.243078 0.216295 0.226938 0.226889 0.244557 0.382003 0.00000 5.18961230e-01 1.60496226e-01 2.88163303e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3191 0.4079 0.0732 1.3826 -62.5620 -64.9529 -72.2872 -6.1137 -1.0707 1.0680 4.0387 1.6478 -5.6865 -6.1137 -1.0707 1.0680 -81.9176 -7.6232 31.0481 25.0040 -2.6791 9.1754 -10.5607 -9.2212 12.8485 6.9127 -1692.6034 -882.6784 -118.2587 -63.0618 -3.5510 -103.3331 -54.3682 -11.5849 -67.8035 -493.6833 -355.6358 -183.8179 -22.6926 -20.5154 -15.2909 0 -573.9191504 3.163E-9 1.23E-5 3.0026836,1.2251007,-4.2277843,-4.5454054,-0.7960242,0.7940608 C01 [X(C9H10O3)] 0.5189612 0.1604962 0.0288163 @ -0.000007293 -0.000025904 -0.000008426 -0.000025073 0.000013850 0.000010245 -0.000003194 0.000008485 -0.000006527 0.000004036 0.000014812 0.000003698 -0.000016977 -0.000011870 -0.000008448 -0.000011710 0.000006121 0.000001516 0.000021550 -0.000004035 0.000007233 -0.000002186 -0.000005771 0.000006053 -0.000001831 -0.000005047 -0.000010904 -0.000009405 0.000002876 0.000015882 0.000040708 -0.000028972 0.000000455 0.000007305 0.000048855 0.000021325 0.000001920 0.000004445 -0.000002527 -0.000005243 -0.000003230 0.000001579 -0.000001805 -0.000005494 0.000004624 -0.000001645 0.000006302 -0.000002134 0.000002210 0.000001864 -0.000004178 -0.000003760 -0.000002923 -0.000002179 0.000002298 -0.000001595 -0.000004180 0.000010069 -0.000001948 -0.000013880 0.000001198 -0.000000705 -0.000007420 -0.000001171 -0.000010118 -0.000001806 156.09449999999998 AuxInfo=1/0/N:10,12,8,9,7,4,6,5,11,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s1s4;;s5s6;s4;s6s8;s4;s2s3s6;s1;s7;s8;s9;s10;s10;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000081579 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:10,12,8,9,7,4,6,5,11,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s1s4;;s5s6;s4;s6s8;s4;s2s3s6;s1;s7;s8;s9;s10;s10;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9533.inp" -scrdir="/scratch/" chk=000081579-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 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 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 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| 0.000118 0.000036 0.011550 0.002968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.470078e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 668.3954167908 140 328 140 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 22 22 22 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 0 156.09449999999998 AuxInfo=1/0/N:10,12,8,9,7,4,6,5,11,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s1s4;;s5s6;s4;s6s8;s4;s2s3s6;s1;s7;s8;s9;s10;s10;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.149160 0.000000 5.243722 2.320967 0.000000 2.387656 5.077118 5.149830 0.000000 1.403698 4.852769 4.296019 1.430557 0.000000 3.759538 2.408329 2.444127 2.849810 2.444445 0.000000 2.483718 3.707215 2.888353 2.473287 1.408760 1.420082 0.000000 3.680914 4.197656 4.880917 1.413266 2.435728 2.438290 2.820225 0.000000 4.229528 2.785781 3.709599 2.469900 2.828595 1.414586 2.458457 1.412004 0.000000 2.774247 6.559693 6.629818 1.511783 2.547889 4.361445 3.849794 2.561157 3.864174 0.000000 4.966429 1.406168 1.257199 4.332731 3.781589 1.483695 2.482759 3.816820 2.537639 5.843978 0.000000 1.466510 6.507525 5.089424 3.734061 2.453871 4.291950 2.872344 4.888590 5.130580 4.239035 5.171239 0.000000 2.792189 4.026623 2.531050 3.478053 2.199021 2.160911 1.093781 3.913422 3.433491 4.745198 2.641409 2.584103 0.000000 4.547964 4.843101 5.844409 2.162351 3.427345 3.431664 3.916178 1.095962 2.173528 2.759559 4.706487 5.851970 5.009367 0.000000 5.322101 2.427140 4.018533 3.461112 3.921222 2.173130 3.445083 2.187336 1.092670 4.747064 2.762207 6.198649 4.325410 2.519036 0.000000 2.731764 7.112914 7.003583 2.168918 2.852613 4.862558 4.189177 3.296409 4.511048 1.105568 6.313174 4.106264 4.968272 3.539644 5.423252 0.000000 2.741021 7.109911 7.005460 2.168896 2.857075 4.862263 4.192219 3.292381 4.507829 1.105649 6.312916 4.115189 4.973006 3.533077 5.418484 1.766233 0.000000 3.866139 6.860651 7.267294 2.169135 3.468357 4.879683 4.641252 2.668071 4.077947 1.102813 6.347795 5.332564 5.622474 2.404475 4.771686 1.795519 1.795305 0.000000 2.133231 6.271097 4.714268 4.102667 2.775001 4.211050 2.856723 5.113725 5.177489 4.769499 4.917248 1.106948 2.375050 6.116562 6.199222 4.856835 4.524310 5.829715 0.000000 2.133551 6.272809 4.713485 4.103882 2.775812 4.211874 2.857018 5.115059 5.178742 4.770891 4.917793 1.106988 2.374032 6.118035 6.200671 4.518757 4.866949 5.829423 1.808245 0.000000 2.049868 7.603081 6.165908 4.437077 3.329944 5.359203 3.944761 5.713075 6.111208 4.610643 6.270779 1.099693 3.677526 6.597832 7.194131 4.325126 4.335388 5.709921 1.805770 1.805644 0.000000 6.913637 0.994528 2.373294 6.018082 5.678716 3.257553 4.433759 5.186413 3.775526 7.513258 1.961359 7.117527 4.556079 5.835189 3.393028 8.040425 8.037795 7.845354 6.809592 6.811144 8.216996 0.000000 C9H10O3 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 0 156.09449999999998 AuxInfo=1/0/N:10,12,8,9,7,4,6,5,11,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s1s4;;s5s6;s4;s6s8;s4;s2s3s6;s1;s7;s8;s9;s10;s10;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5008222 0.6267456 0.4446218 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= 4278 NPrTT= 22018 LenC2= 4020 LenP2D= 14067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.70D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.682353680330 -573.662864405394 0.019489274935 -573.821192409445 -0.158328004051 -573.774092089310 0.047100320135 -573.900038063543 -0.125945974233 -573.918248574008 -0.018210510465 -573.918898393040 -0.000649819031 -573.919115117179 -0.000216724139 -573.919119846244 -0.000004729065 -573.919111430438 0.000008415806 -573.919110277444 0.000001152995 -573.919111747509 -0.000001470065 -573.919111748430 -0.000000000922 -573.919111762448 -0.000000014018 -573.919111764027 -0.000000001579 -573.919111764216 -0.000000000188 -573.919111764237 -0.000000000021 -573.919111764245 -0.000000000008 -573.919111764 18 5.711967546859e+02 -2.678051944548e+03 8.645406613067e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 3.41D+02 1.16D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 1.25D+02 2.77D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 6.42D-01 9.82D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 2.94D-04 2.09D-03. 47 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 5.39D-08 3.63D-05. 7 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 2.67D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 7.30D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 320 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.326 -3.028 125.356 0.009 -0.020 53.052 284.308 -11.606 263.016 0.026 -0.089 79.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT740.500S 2017-06-13T07:53:32.000+02:00 -18.80687 -18.79934 -18.76109 -10.03433 -9.97080 -9.95481 -9.92848 -9.92721 -9.91494 -9.91262 -9.91155 -9.89375 -1.01140 -0.97488 -0.93001 -0.78999 -0.72263 -0.68835 -0.64650 -0.64405 -0.57927 -0.54862 -0.53140 -0.48939 -0.43950 -0.43386 -0.42083 -0.41885 -0.40436 -0.39497 -0.39449 -0.37449 -0.37358 -0.35180 -0.33820 -0.33128 -0.32662 -0.31198 -0.28778 -0.28452 -0.27195 -0.23131 -0.23108 -0.20123 -0.08603 -0.03557 0.00787 0.03450 0.04427 0.08682 0.09833 0.10653 0.11122 0.12993 0.14392 0.15371 0.16055 0.16354 0.16644 0.17503 0.17924 0.18827 0.20884 0.22315 0.22617 0.24532 0.25206 0.25381 0.26415 0.27180 0.28122 0.29558 0.31113 0.31896 0.33235 0.34665 0.35713 0.36053 0.37889 0.38760 0.39660 0.40603 0.42028 0.42211 0.42949 0.45000 0.45394 0.46365 0.47714 0.51543 0.51888 0.56692 0.59852 0.61004 0.63347 0.65549 0.65675 0.67855 0.69820 0.73261 0.76868 0.77782 0.79795 0.82715 0.83522 0.84094 0.86733 0.89793 0.94226 0.95735 1.00110 1.02367 1.04458 1.05464 1.07206 1.08648 1.08709 1.09454 1.14236 1.17701 1.19733 1.25173 1.32364 1.35331 1.44638 1.57876 1.72274 1.78484 22.26522 22.48056 22.50982 22.55937 22.59706 22.63636 22.67569 22.71465 22.78391 41.46275 41.54640 41.55422 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 O O O C C C C C C C C C H H H H H H H H H H -0.270807 -0.439852 -0.261571 0.347518 0.218494 0.270523 -0.500634 -0.373589 -0.351466 -0.782508 0.104341 -0.535546 0.281735 0.237460 0.272895 0.243228 0.243077 0.216311 0.226933 0.226885 0.244572 0.382000 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.270807 -0.057851 -0.261571 0.347518 0.218494 0.270523 -0.218899 -0.136128 -0.078571 -0.079892 0.104341 0.162844 0.00000 5.27438351e-01 -1.33219772e-01 2.70095386e-03 1.54325826e+02 -3.02795887e+00 1.25355525e+02 9.07656809e-03 -1.96116630e-02 5.30517143e+01 -11.1217 -4.3488 0.0005 0.0008 0.0008 5.0470 61.9469 96.0661 111.8404 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.9466 96.0646 111.8380 133.7740 144.2489 183.6978 224.4687 251.5402 304.8405 306.3430 336.1678 446.0082 450.4223 499.6620 533.8791 543.3543 580.3193 611.7554 687.5852 715.8449 737.8118 751.5663 843.3735 871.3425 901.9380 969.5133 985.6521 998.1133 1043.8731 1046.1774 1114.2065 1123.1899 1146.3932 1157.9543 1194.9808 1234.5581 1277.7330 1323.6666 1388.6257 1397.9945 1411.2691 1445.0600 1455.0145 1467.1784 1471.2416 1472.5124 1500.6008 1581.8539 1612.5400 1638.6802 2965.4091 2984.1448 3055.4096 3061.4806 3095.7895 3127.8022 3136.4299 3167.5879 3183.1247 3530.8451 8.0335 2.9084 3.1628 1.1690 5.0355 2.0694 3.3461 1.5199 3.4282 3.4387 7.2228 2.9492 5.4825 5.2398 2.2292 4.5374 4.7826 1.6091 5.5152 4.6794 2.9643 4.4544 1.3459 6.1725 1.5570 1.3558 2.9509 2.1652 2.7814 1.5553 1.2628 1.8951 1.4138 1.4821 2.4417 2.3893 1.5753 2.5856 3.1773 1.4073 3.1972 1.3065 1.0456 1.0489 1.0936 1.1599 2.9073 7.0775 6.5071 8.4018 1.0326 1.0366 1.1041 1.0963 1.1004 1.1001 1.0901 1.0909 1.0950 1.0641 0.0182 0.0158 0.0233 0.0123 0.0617 0.0411 0.0993 0.0567 0.1877 0.1901 0.4809 0.3457 0.6553 0.7708 0.3744 0.7893 0.9490 0.3548 1.5363 1.4128 0.9508 1.4824 0.5640 2.7611 0.7463 0.7509 1.6891 1.2709 1.7857 1.0029 0.9236 1.4086 1.0947 1.1709 2.0543 2.1456 1.5153 2.6691 3.6098 1.6205 3.7518 1.6075 1.3042 1.3302 1.3946 1.4818 3.8572 10.4343 9.9691 13.2926 5.3501 5.4390 6.0730 6.0538 6.2137 6.3408 6.3180 6.4491 6.5369 7.8161 2.5858 0.2661 6.0292 2.3291 3.2900 0.7154 3.5228 0.0400 1.0942 0.0043 4.2530 8.5142 0.3539 1.4800 50.8277 2.7557 56.1650 84.2554 16.9812 21.3527 40.9658 10.0154 17.0035 40.4909 29.0888 1.0765 55.5932 109.3640 150.5062 9.0026 0.1538 67.8973 31.2354 15.0806 63.2264 67.7774 38.2015 135.1661 22.7971 61.0796 57.0078 15.0716 12.9180 14.0567 38.3238 23.7132 12.7945 59.5323 58.6985 261.8396 53.7686 20.9776 40.9539 15.8800 20.1431 22.5110 16.7173 3.3667 1.8019 45.6870 8 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