Gaussian 09 GINC-KIMIK2029 CBGUSER 000228136 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:7,13,11,9,10,5,6,8,4,3,12,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25OO1C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s1s2s8;s1;s5;s6;s7;s7;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15233.inp" -scrdir="/scratch/" chk=000228136.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000228136 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 13 13 13 12 13 12 4 5 6 7 8 9 14 10 15 16 17 18 12 19 11 20 11 21 22 23 24 25 1.3849 1.4511 1.2136 1.4881 1.4026 1.403 1.4871 1.3468 1.3975 1.089 1.3974 1.0897 1.0997 1.1 1.1082 1.4638 1.0964 1.3987 1.0891 1.3987 1.0892 1.0889 1.0945 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 5 3 3 7 3 3 9 3 3 10 4 4 4 16 16 17 4 4 12 5 5 11 6 6 11 9 9 10 1 1 2 1 1 1 23 23 24 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 5 6 6 7 8 8 9 14 14 10 15 15 16 17 18 17 18 18 12 19 19 11 20 20 11 21 21 10 22 22 2 8 8 23 24 25 24 25 25 116.4056 120.1686 119.8341 119.997 115.2773 119.6013 125.121 119.8381 120.1198 120.0405 119.8647 119.9762 120.159 111.6954 111.4738 112.7176 107.0224 107.1225 106.4603 124.5056 121.1557 114.3379 120.1753 119.8383 119.9865 120.147 119.8447 120.0081 119.9766 120.0099 120.0134 120.549 108.3714 131.0795 109.6062 102.6078 109.6381 112.058 110.5858 112.0425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 5 5 6 6 4 4 6 6 4 4 5 5 3 3 3 8 8 8 3 3 7 7 3 3 14 14 3 3 15 15 4 4 19 19 5 5 20 20 6 6 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 2 8 23 24 25 7 8 7 8 9 14 9 14 10 15 10 15 16 17 18 16 17 18 12 19 12 19 11 20 11 20 11 21 11 21 1 2 1 2 10 22 10 22 9 22 9 22 0.1285 179.9912 -61.1269 179.652 60.4342 -65.3319 114.8676 114.4765 -65.324 179.8226 -0.64 0.0144 179.5518 -179.5125 0.4018 0.2963 -179.7894 -51.4448 68.23 -172.1139 128.3432 -111.9821 7.674 179.5548 -0.789 -0.2247 179.4315 -0.281 179.7193 -179.8188 0.1815 -0.3416 179.8029 179.7443 -0.1112 179.5027 -0.6542 -0.1743 179.6687 0.2366 -179.8407 -179.7637 0.159 0.076 -179.8467 179.9313 0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4825 LenP2D= 16460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.93D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00383 0.01014 0.01229 0.01685 0.01812 0.01895 0.01983 0.02081 0.02087 0.02100 0.02110 0.02111 0.02114 0.02119 0.02183 0.02725 0.05728 0.07056 0.07254 0.10126 0.10622 0.14423 0.15905 0.15914 0.15998 0.15999 0.16000 0.16002 0.16019 0.16028 0.16060 0.16292 0.16388 0.21853 0.22000 0.22161 0.23458 0.24082 0.24780 0.25079 0.25470 0.31290 0.32533 0.33085 0.33630 0.33734 0.34137 0.34263 0.34297 0.34299 0.34539 0.34751 0.34909 0.34913 0.34957 0.35303 0.36766 0.39005 0.41511 0.42329 0.44011 0.45526 0.45745 0.45885 0.47551 0.52994 0.60188 0.87609 RFO step: Lambda=-2.38442731D-07. 1 2 0.00092362 0.00000089 0.00000080 0.00000009 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 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 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 2.67050 2.79365 2.38238 2.82481 2.69154 2.69496 2.86766 2.60364 2.66648 2.06862 2.66271 2.06962 2.08814 2.09420 2.07631 2.78318 2.06822 2.67081 2.07048 2.67453 2.07051 2.07032 2.08545 2.07732 2.08541 2.01011 2.10264 2.12544 2.05499 2.05057 2.08871 2.14376 2.11494 2.09046 2.07762 2.11405 2.09005 2.07851 1.93244 1.92631 1.93996 1.86871 1.91825 1.87602 2.21263 2.09404 1.97626 2.09918 2.08894 2.09506 2.10016 2.08857 2.09438 2.08280 2.10074 2.09961 2.11798 1.89642 2.26879 1.92808 1.83037 1.92792 1.93906 1.89877 1.93938 0.00077 3.14148 -1.06027 3.13229 1.04139 -0.40242 2.72208 2.72234 -0.43635 -3.13298 -0.01054 0.02478 -3.13597 3.13858 -0.03942 -0.01940 3.08578 -0.81370 1.25229 -2.95103 2.34557 -1.87162 0.20823 3.11928 -0.04816 -0.04036 3.07538 -0.01356 3.12815 -3.13613 0.00557 0.00277 3.13143 -3.10264 0.02602 3.13945 -0.00313 0.02223 -3.12035 -0.00378 -3.13481 3.13770 0.00666 0.00910 3.14014 -3.11952 0.01153 -0.00024 0.00007 0.00001 -0.00010 -0.00002 0.00005 -0.00005 0.00008 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00006 -0.00005 -0.00001 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00005 0.00002 0.00003 0.00000 -0.00006 -0.00004 0.00006 -0.00008 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00002 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 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00013 0.00011 -0.00016 0.00000 0.00003 0.00000 0.00006 -0.00003 -0.00001 -0.00002 0.00001 -0.00003 -0.00004 0.00002 -0.00022 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 -0.00005 0.00012 0.00014 -0.00013 -0.00001 0.00016 -0.00009 -0.00007 -0.00001 -0.00001 0.00002 0.00001 -0.00008 0.00007 0.00001 0.00005 -0.00009 0.00009 0.00009 -0.00014 -0.00006 -0.00012 0.00018 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00007 0.00016 -0.00009 -0.00006 -0.00005 -0.00005 0.00007 0.00001 0.00008 0.00008 0.00007 -0.00017 -0.00019 -0.00022 0.00023 0.00026 -0.00018 -0.00015 0.00004 0.00001 0.00044 0.00040 -0.00005 -0.00043 -0.00045 -0.00083 0.00094 0.00110 0.00089 0.00091 0.00107 0.00086 -0.00021 -0.00047 -0.00017 -0.00044 -0.00014 -0.00002 -0.00010 0.00001 0.00015 0.00004 0.00054 0.00042 0.00017 0.00016 0.00043 0.00042 -0.00017 0.00004 -0.00028 -0.00007 0.00016 -0.00005 0.00028 0.00006 -0.00046 0.00008 -0.00004 -0.00014 -0.00006 0.00012 -0.00013 0.00012 0.00000 -0.00002 -0.00003 -0.00004 0.00000 -0.00002 0.00009 0.00000 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 0.00007 -0.00004 0.00011 -0.00006 -0.00003 0.00016 -0.00013 0.00004 -0.00008 0.00005 0.00002 -0.00010 0.00008 0.00043 0.00000 0.00016 0.00015 -0.00036 -0.00041 0.00023 -0.00028 0.00006 0.00001 0.00005 -0.00006 0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00003 0.00007 0.00004 -0.00012 -0.00010 -0.00016 -0.00008 0.00008 0.00013 0.00011 0.00021 -0.00007 -0.00062 -0.00057 -0.00057 -0.00114 -0.00097 -0.00017 0.00000 0.00056 0.00075 -0.00037 -0.00018 -0.00083 -0.00069 0.00011 0.00025 0.00161 0.00206 0.00166 0.00143 0.00188 0.00148 -0.00038 0.00010 -0.00020 0.00029 0.00042 0.00027 0.00023 0.00008 0.00011 0.00021 -0.00003 0.00007 0.00110 0.00079 0.00065 0.00033 -0.00019 -0.00055 -0.00004 -0.00040 -0.00007 0.00029 -0.00018 0.00018 -0.00052 0.00021 0.00007 -0.00030 -0.00006 0.00015 -0.00014 0.00018 -0.00003 -0.00003 -0.00005 -0.00003 -0.00002 -0.00006 0.00011 -0.00022 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 -0.00005 -0.00007 0.00019 0.00010 -0.00003 -0.00006 0.00013 0.00007 -0.00020 0.00003 -0.00009 0.00007 0.00002 -0.00018 0.00015 0.00044 0.00005 0.00007 0.00024 -0.00028 -0.00055 0.00017 -0.00041 0.00024 0.00002 0.00008 -0.00010 -0.00002 0.00004 -0.00003 0.00000 -0.00006 0.00006 0.00000 0.00020 -0.00020 -0.00015 -0.00021 -0.00013 0.00015 0.00014 0.00019 0.00030 0.00001 -0.00078 -0.00076 -0.00079 -0.00090 -0.00070 -0.00034 -0.00014 0.00060 0.00076 0.00007 0.00022 -0.00088 -0.00112 -0.00034 -0.00058 0.00255 0.00316 0.00255 0.00234 0.00295 0.00234 -0.00059 -0.00037 -0.00037 -0.00016 0.00028 0.00025 0.00013 0.00009 0.00026 0.00025 0.00051 0.00050 0.00127 0.00095 0.00108 0.00075 -0.00036 -0.00050 -0.00032 -0.00047 0.00009 0.00023 0.00010 0.00025 2.66998 2.79386 2.38244 2.82451 2.69148 2.69511 2.86752 2.60382 2.66646 2.06859 2.66266 2.06959 2.08811 2.09413 2.07643 2.78297 2.06821 2.67078 2.07047 2.67452 2.07050 2.07030 2.08538 2.07727 2.08534 2.01030 2.10273 2.12541 2.05493 2.05070 2.08879 2.14357 2.11497 2.09037 2.07769 2.11408 2.08987 2.07866 1.93288 1.92636 1.94003 1.86895 1.91797 1.87547 2.21280 2.09364 1.97650 2.09920 2.08902 2.09496 2.10014 2.08862 2.09435 2.08280 2.10068 2.09966 2.11798 1.89662 2.26858 1.92793 1.83016 1.92779 1.93922 1.89891 1.93957 0.00107 3.14149 -1.06105 3.13153 1.04060 -0.40332 2.72137 2.72200 -0.43649 -3.13238 -0.00978 0.02484 -3.13575 3.13770 -0.04055 -0.01973 3.08520 -0.81115 1.25545 -2.94848 2.34791 -1.86867 0.21058 3.11869 -0.04853 -0.04074 3.07523 -0.01328 3.12839 -3.13601 0.00567 0.00304 3.13168 -3.10213 0.02651 3.14072 -0.00218 0.02330 -3.11960 -0.00413 -3.13532 3.13738 0.00619 0.00919 3.14038 -3.11941 0.01178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000034 0.005231 0.000924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.138034e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 13 13 13 12 13 12 4 5 6 7 8 9 14 10 15 16 17 18 12 19 11 20 11 21 22 23 24 25 1.4132 1.4783 1.2607 1.4948 1.4243 1.4261 1.5175 1.3778 1.411 1.0947 1.409 1.0952 1.105 1.1082 1.0987 1.4728 1.0945 1.4133 1.0957 1.4153 1.0957 1.0956 1.1036 1.0993 1.1036 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 4 4 5 3 3 7 3 3 9 3 3 10 4 4 4 16 16 17 4 4 12 5 5 11 6 6 11 9 9 10 1 1 2 1 1 1 23 23 24 1 3 3 3 4 4 4 5 5 5 6 6 6 7 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 12 12 12 5 5 6 6 4 4 6 6 4 4 5 5 3 3 3 8 8 8 3 3 7 7 3 3 14 14 3 3 15 15 4 4 19 19 5 5 20 20 6 6 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 12 12 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 2 8 23 24 25 7 8 7 8 9 14 9 14 10 15 10 15 16 17 18 16 17 18 12 19 12 19 11 20 11 20 11 21 11 21 1 2 1 2 10 22 10 22 9 22 9 0.0442 179.9936 -60.7492 179.4672 59.6673 -23.0572 155.9634 155.9786 -25.0008 -179.5065 -0.6041 1.4196 -179.678 179.8276 -2.2587 -1.1114 176.8023 -46.6216 71.7512 -169.0817 134.3911 -107.2361 11.931 178.7214 -2.7596 -2.3125 176.2064 -0.7769 179.2297 -179.6872 0.3194 0.159 179.4179 -177.7683 1.4906 179.8773 -0.1791 1.2734 -178.783 -0.2163 -179.6116 179.7771 0.3818 0.5212 179.9169 -178.7352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13235 0.85931 0.94940 0.88220 1.01455 1.19158 1.23165 0.18805 0.38339 0.44109 1.13243 0.85925 0.97129 0.83356 1.25280 1.10258 1.06275 0.37687 0.29700 0.34661 1.17434 0.81387 0.75654 0.42590 0.90379 0.78504 0.92667 -0.10734 0.18671 -0.20687 1.17445 0.81383 0.76302 0.41402 0.92703 0.85917 0.77925 -0.07773 -0.05220 0.10279 1.17436 0.81400 0.75260 0.53893 0.91206 0.78130 0.93567 0.07930 0.22234 0.20087 1.17437 0.81400 0.75354 0.53639 0.92376 0.77935 0.92336 0.10554 0.24075 0.14022 1.17413 0.81425 0.72117 0.74342 0.97047 0.88424 0.90359 0.26551 0.17338 0.19548 1.17431 0.81399 0.74877 0.54432 0.88656 0.91092 0.85089 0.06881 0.20916 0.23776 1.17439 0.81412 0.75641 0.50861 0.91685 0.77130 0.93238 0.05903 0.23185 0.05997 1.17439 0.81412 0.75648 0.50766 0.91323 0.76729 0.93965 0.00461 0.21848 0.12879 1.17439 0.81415 0.75591 0.51972 0.93232 0.77257 0.91539 0.14988 0.22679 -0.02055 1.17454 0.81391 0.80550 0.20663 0.92412 0.79651 0.76819 0.07050 0.08952 0.13097 1.17433 0.81431 0.75372 0.65917 0.68358 0.98401 0.98241 0.05602 0.19864 0.20030 0.51890 0.23740 0.51756 0.22851 0.50870 0.25105 0.50818 0.25734 0.49966 0.20244 0.50880 0.22330 0.51900 0.24865 0.51893 0.24846 0.51895 0.24707 0.51386 0.24921 0.51554 0.25403 0.51372 0.24892 -1.1613 0.6716 0.4265 1.4077 -65.9234 -79.5878 -71.2545 3.6113 3.3943 -1.5736 6.3319 -7.3326 1.0007 3.6113 3.3943 -1.5736 10.2029 -5.4770 11.0054 1.0529 40.6907 23.6815 -16.4604 0.0257 3.8383 -2.0258 -3126.5101 -374.7211 -416.5654 56.0179 65.7520 3.8376 -65.2798 -8.2882 -74.7911 -697.7043 -642.4436 -141.6161 -45.2049 9.7893 -6.1265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:7,13,11,9,10,5,6,8,4,3,12,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25OO1C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s1s2s8;s1;s5;s6;s7;s7;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332438 0.000000 4.797496 4.591278 0.000000 3.677871 3.110914 1.494826 0.000000 6.076185 5.560835 1.424302 2.534275 0.000000 4.985275 5.362993 1.426113 2.552188 2.439977 0.000000 4.457632 3.015023 2.575152 1.517498 2.964844 3.865748 0.000000 2.344736 2.478930 2.484363 1.377787 3.745615 2.974094 2.543236 0.000000 7.219569 6.919514 2.469921 3.835690 1.411042 2.819332 4.361731 4.926685 0.000000 6.327576 6.759617 2.469148 3.845624 2.818122 1.409045 5.015726 4.367335 2.441426 0.000000 7.334558 7.442700 2.860944 4.355703 2.449352 2.450017 5.224845 5.184661 1.413334 1.415302 0.000000 1.413169 1.260699 3.890946 2.548935 5.053985 4.424956 3.084056 1.472798 6.317738 5.825078 6.649810 0.000000 1.478335 2.710484 6.196213 4.960744 7.428103 6.449695 5.466116 3.713061 8.627946 7.800093 8.798458 2.441234 0.000000 6.339739 5.446076 2.185280 2.746888 1.094669 3.438102 2.609314 4.059515 2.165382 3.912685 3.433756 5.171163 7.583441 0.000000 4.332136 5.080523 2.187091 2.775656 3.437613 1.095196 4.210658 2.697073 3.913861 2.164579 3.435133 4.018709 5.779066 4.352756 0.000000 5.313811 3.858161 2.774155 2.170341 2.899062 4.010738 1.104995 3.336732 4.168913 5.003063 5.077421 3.962510 6.322854 2.511896 4.457052 0.000000 5.045865 3.574291 2.949525 2.168318 2.939041 4.348617 1.108201 3.186829 4.303063 5.364704 5.354662 3.707819 6.013707 2.272985 4.847940 1.779887 0.000000 4.055985 2.183647 3.501070 2.171014 4.051099 4.663097 1.098738 2.673828 5.448842 5.915709 6.252370 2.645597 4.825269 3.688555 4.800864 1.804178 1.779646 0.000000 2.380143 3.355061 2.688246 2.145493 4.044479 2.653895 3.533435 1.094457 5.006324 3.967334 4.982914 2.153737 3.858109 4.582817 2.114544 4.244981 4.105808 3.763672 0.000000 8.182768 7.715320 3.457189 4.706493 2.173218 3.914965 4.984563 5.875227 1.095650 3.436920 2.179052 7.214525 9.561746 2.485058 5.009465 4.703453 4.753228 6.082825 6.027398 0.000000 6.745582 7.460264 3.456787 4.721776 3.913653 2.171207 5.979446 5.029142 3.436281 1.095667 2.180420 6.436953 8.202560 5.008232 2.483940 5.974785 6.393593 6.814321 4.446867 4.345754 0.000000 8.361388 8.536261 3.956510 5.451265 3.443354 3.443077 6.288899 6.256486 2.182464 2.183546 1.095566 7.725833 9.832844 4.337701 4.337947 6.086263 6.376456 7.328345 5.991787 2.515589 2.515869 0.000000 2.131782 2.697534 6.508854 5.211324 7.738414 6.796999 5.545967 4.076227 8.972873 8.172630 9.171640 2.736850 1.103572 7.858353 6.112159 6.276617 6.213257 4.781637 4.365301 9.902761 8.583246 10.219476 0.000000 2.056233 3.779947 6.833769 5.730886 8.121526 6.895852 6.405842 4.399646 9.236766 8.178801 9.269428 3.325505 1.099270 8.375188 6.120907 7.259639 6.951520 5.844303 4.290176 10.208938 8.456092 10.260112 1.816512 0.000000 2.131645 2.683289 6.511637 5.203529 7.621822 6.944117 5.516410 4.071501 8.875359 8.299817 9.182271 2.728763 1.103552 7.643905 6.402251 6.457707 5.888885 4.812946 4.355786 9.739324 8.794589 10.232074 1.794519 1.816691 0.000000 2.0592266 0.3491914 0.3034959 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4805 LenP2D= 16374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.58D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.799814641249 -575.813096890376 -0.013282249128 -575.950035112020 -0.136938221643 -575.569622471192 0.380412640827 -576.013938723965 -0.444316252773 -576.046344896888 -0.032406172923 -576.047463625909 -0.001118729021 -576.047515125757 -0.000051499848 -576.047522770936 -0.000007645179 -576.047524609610 -0.000001838674 -576.047616713340 -0.000092103730 -576.047616832187 -0.000000118846 -576.047616818926 0.000000013260 -576.047616870045 -0.000000051119 -576.047616874151 -0.000000004105 -576.047616874484 -0.000000000333 -576.047616874506 -0.000000000023 -576.047616874506 0.000000000000 -576.047616875 18 5.738826696330e+02 -2.794616092553e+03 9.190230461707e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.56871719e-01 2.64241089e-01 1.67810186e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009051187 0.017617688 0.011259271 0.029451102 -0.053560730 -0.034876588 0.012117748 -0.000643455 -0.000310120 -0.015620718 -0.004544778 -0.003332991 -0.000769272 -0.001790145 -0.007112459 0.002792489 0.000106237 0.007002303 0.016410987 -0.016859129 -0.008721386 0.008381584 0.011713854 0.010022633 -0.005521920 0.002736541 -0.008537279 -0.004254326 -0.000045865 0.009735284 -0.010734030 0.002535390 0.002484469 -0.023336537 0.038128502 0.025420555 0.001514446 0.004847158 0.003033498 0.001999985 0.000167741 -0.004151029 0.003026861 -0.001323996 0.002339256 -0.005603048 -0.000898258 0.001601421 -0.004558376 0.001054910 -0.004105460 -0.004255310 0.003512577 0.000434028 -0.001022005 -0.001248701 -0.001234543 -0.002695725 0.001519760 -0.003366687 -0.001777851 -0.000203398 0.004172764 -0.004537684 0.001066022 0.000796761 0.005643402 -0.004240771 0.001154666 0.006879631 0.001086931 0.000656170 0.005519753 -0.000734085 -0.004364534 0.053560730 0.011738572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -576.060021419540 -576.060188671485 -0.000167251945 -576.060185477616 0.000003193869 -576.060189606711 -0.000004129095 -576.060100844641 0.000088762070 -576.060100695611 0.000000149030 -576.060101065145 -0.000000369535 -576.060101065892 -0.000000000747 -576.060101115395 -0.000000049503 -576.060101115662 -0.000000000266 -576.060101115687 -0.000000000025 -576.060101115712 -0.000000000025 -576.060101116 12 5.731604951535e+02 -2.774593310343e+03 9.094345883327e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798450 -18.751261 -10.021625 -9.943777 -9.940938 -9.927437 -9.916823 -9.915827 -9.915747 -9.915453 -9.915251 -9.911910 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0.917559 0.938352 0.951370 0.980158 1.004227 1.032487 1.047258 1.056216 1.087410 1.098832 1.120306 1.122555 1.168740 1.182761 1.249094 1.259848 1.293037 1.361652 1.372012 1.474969 1.659366 1.735430 22.274029 22.440789 22.510178 22.523297 22.546115 22.597726 22.634398 22.660863 22.673868 22.739727 22.772573 41.510684 41.554778 29.116230 29.117224 15.957136 15.958540 15.956295 15.954655 15.955980 15.954446 15.956171 15.955058 15.954743 15.953319 15.954919 2.480198 2.816616 1.485625 1.543464 1.606999 1.630541 1.582754 1.528189 1.547674 1.473604 1.615374 1.383854 1.340805 1.369881 1.439112 1.272708 1.343808 1.385626 1.872913 1.144530 1.109897 1.462602 1.359221 1.318484 1.042193 1.249293 1.485785 1.406821 2.130101 1.198270 2.300252 1.145098 2.412218 1.351024 1.669903 1.379571 1.698889 1.863189 2.005034 1.165857 1.481682 1.305889 1.285107 1.310150 1.195787 1.236470 1.108788 1.130521 2.101467 1.112675 1.179097 1.416737 1.274887 1.614170 0.949024 1.603451 1.166427 1.196194 1.363767 1.199994 1.259294 1.397703 1.461872 1.313401 1.987659 2.214493 1.497706 1.644591 1.565836 1.445251 1.727448 1.527776 1.802077 1.733506 1.572579 1.678787 1.958624 1.819507 1.961059 1.902029 1.906442 1.914570 1.901597 2.371938 1.858287 1.665737 1.665758 1.740995 2.540980 2.825241 2.038244 2.467164 3.097999 2.150484 2.297458 2.435550 2.531339 2.602960 2.339917 2.422540 2.524865 2.624903 2.800174 2.966169 2.865759 2.824113 2.999087 2.963542 2.904884 2.965780 2.966231 3.067948 2.515862 2.684878 2.609913 2.678362 2.755531 2.597620 2.820118 2.714938 2.844222 2.780465 2.698032 2.698746 2.859815 2.886821 5.059771 5.384208 57.411087 57.406995 57.391960 57.406256 57.406059 57.397772 57.391491 57.398384 57.396507 57.395517 57.379406 105.849730 105.841234 5.731604951535D+02 PT1349.200S Sun Jan 7 02:02:35 2018 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.273560 -0.235139 0.341339 0.296379 -0.411432 -0.391278 -0.845629 -0.445481 -0.224912 -0.224707 -0.240562 0.219604 -0.506473 0.243694 0.253932 0.240254 0.234484 0.297900 0.267902 0.232352 0.232613 0.233989 0.236932 0.230437 0.237362 0.00000 -9.92744 -9.91682 -9.91583 -9.91575 -9.91545 -9.91525 -9.91191 -9.88835 -0.99598 -0.91840 -0.79168 -0.74591 -0.68779 -0.68336 -0.66130 -0.62612 -0.57413 -0.55258 -0.52597 -0.48736 -0.46320 -0.44268 -0.42231 -0.41525 -0.41004 -0.39550 -0.39318 -0.38418 -0.37690 -0.36377 -0.34854 -0.34362 -0.33383 -0.33004 -0.31206 -0.30384 -0.29915 -0.26198 -0.24887 -0.23605 -0.21912 -0.21339 -0.09645 -0.04669 -0.02834 0.03427 0.05293 0.08520 0.09557 0.10062 0.10403 0.12001 0.12623 0.13313 0.14238 0.15266 0.15666 0.17527 0.17776 0.18030 0.18300 0.20340 0.20745 0.21691 0.22819 0.23146 0.23265 0.24965 0.25750 0.26399 0.27093 0.27839 0.29726 0.30514 0.31252 0.32342 0.33042 0.33458 0.34665 0.35070 0.36084 0.36461 0.37758 0.38603 0.39348 0.40011 0.41195 0.41473 0.42735 0.43728 0.45335 0.46302 0.47446 0.48296 0.49465 0.50004 0.52731 0.57642 0.58353 0.61340 0.62010 0.62629 0.65737 0.68186 0.69607 0.71747 0.74915 0.75608 0.79912 0.81538 0.84607 0.87001 0.89978 0.91216 0.91756 0.93835 0.95137 0.98016 1.00423 1.03249 1.04726 1.05622 1.08741 1.09883 1.12031 1.12256 1.16874 1.18276 1.24909 1.25985 1.29304 1.36165 1.37201 1.47497 1.65937 1.73543 22.27403 22.44079 22.51018 22.52330 22.54611 22.59773 22.63440 22.66086 22.67387 22.73973 22.77257 41.51068 41.55478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79845 -18.75126 -10.02162 -9.94378 -9.94094 -9.92744 -9.91682 -9.91583 -9.91575 -9.91545 -9.91525 -9.91191 -9.88835 -0.99598 -0.91840 -0.79168 -0.74591 -0.68779 -0.68336 -0.66130 -0.62612 -0.57413 -0.55258 -0.52597 -0.48736 -0.46320 -0.44268 -0.42231 -0.41525 -0.41004 -0.39550 -0.39318 -0.38418 -0.37690 -0.36377 -0.34854 -0.34362 -0.33383 -0.33004 -0.31206 -0.30384 -0.29915 -0.26198 -0.24887 -0.23605 -0.21912 -0.21339 -0.09645 -0.04669 -0.02834 0.03427 0.05293 0.08520 0.09557 0.10062 0.10403 0.12001 0.12623 0.13313 0.14238 0.15266 0.15666 0.17527 0.17776 0.18030 0.18300 0.20340 0.20745 0.21691 0.22819 0.23146 0.23265 0.24965 0.25750 0.26399 0.27093 0.27839 0.29726 0.30514 0.31252 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6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13243 0.85926 0.95290 0.89855 1.00530 1.20401 1.19686 0.20716 0.41824 0.40900 1.13253 0.85918 0.97443 0.85848 1.24491 1.06154 1.07144 0.39123 0.33722 0.33467 1.17439 0.81389 0.75498 0.46337 0.90313 0.78787 0.90293 -0.11155 0.18594 -0.20882 1.17451 0.81385 0.76460 0.41158 0.91312 0.79605 0.82449 -0.07405 0.02575 0.02125 1.17439 0.81401 0.75237 0.56717 0.91458 0.77527 0.92006 0.03115 0.23350 0.18643 1.17439 0.81401 0.75341 0.55530 0.93153 0.76564 0.91092 0.11093 0.22466 0.11885 1.17416 0.81427 0.72030 0.75519 0.97194 0.89153 0.88166 0.27606 0.18161 0.17045 1.17432 0.81400 0.74631 0.57530 0.88230 0.87468 0.87631 0.06756 0.21108 0.20818 1.17441 0.81412 0.75500 0.52802 0.92523 0.77161 0.90896 0.07891 0.21286 0.06862 1.17441 0.81412 0.75493 0.52891 0.91217 0.77206 0.92092 -0.01499 0.23639 0.14146 1.17443 0.81415 0.75734 0.53129 0.93578 0.76679 0.89559 0.13582 0.21929 0.00435 1.17464 0.81388 0.80182 0.26206 0.90801 0.76494 0.76812 0.07014 0.11835 0.10689 1.17436 0.81433 0.75128 0.66753 0.67471 0.97749 0.97818 0.05916 0.20291 0.20340 0.51727 0.24240 0.51646 0.24642 0.50755 0.25996 0.50548 0.26661 0.50245 0.19334 0.51183 0.24235 0.51582 0.25585 0.51573 0.25468 0.51549 0.25188 0.50991 0.25104 0.51334 0.25622 0.50975 0.25060 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.283700 -0.265628 0.333864 0.328848 -0.368942 -0.359633 -0.837177 -0.430038 -0.237749 -0.240378 -0.234828 0.211146 -0.503356 0.240326 0.237120 0.232486 0.227915 0.304211 0.245822 0.228332 0.229591 0.232625 0.239056 0.230441 0.239647 0.00000 -6.41783688e-01 2.69747862e-01 2.66123756e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6313 0.6856 0.6764 1.8944 -64.1967 -79.9647 -72.2882 3.9275 5.6183 2.2243 7.9531 -7.8148 -0.1383 3.9275 5.6183 2.2243 5.1801 -3.0955 9.9187 2.3438 32.0721 29.5077 -17.7294 2.2299 4.1197 -12.7368 -3158.2381 -305.3119 -510.1771 70.6498 96.9849 -2.1459 -136.4306 -33.9797 -120.2600 -709.2811 -688.1419 -139.2506 -31.7905 -7.8226 -1.8859 0 -576.0601011 5.37E-9 6.77E-5 5.9129601,-5.8101455,-0.1028146,2.9199726,4.1770693,1.6536916 C01 [X(C11H12O2)] -0.6417837 0.2697479 0.2661238 @ -0.000165956 -0.000182441 -0.000145760 -0.000003151 -0.000009055 -0.000007957 0.000104383 -0.000103802 -0.000093316 -0.000188017 0.000035231 -0.000041521 -0.000003129 0.000029110 0.000015397 -0.000043812 0.000046816 0.000065243 -0.000089461 0.000112681 0.000070796 0.000165654 -0.000018815 -0.000018787 0.000014431 0.000004170 -0.000003060 0.000022937 -0.000007579 -0.000008497 -0.000015051 -0.000017785 -0.000002622 0.000069617 0.000215551 0.000199685 0.000144760 0.000008061 0.000001967 0.000001239 -0.000002400 0.000012317 0.000009772 -0.000034275 -0.000012553 0.000037373 -0.000034758 -0.000018763 0.000052151 -0.000010806 0.000012794 0.000021464 -0.000035392 -0.000027377 -0.000046549 0.000001424 -0.000008556 -0.000005517 -0.000009417 0.000006538 -0.000007165 -0.000003903 -0.000006741 0.000005316 0.000005810 -0.000017483 -0.000025316 0.000016665 0.000005841 -0.000030133 -0.000003066 0.000002526 -0.000025841 -0.000002027 0.000019888 164.11649999999997 AuxInfo=1/0/N:7,13,11,9,10,5,6,8,4,3,12,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25OO1C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s1s2s8;s1;s5;s6;s7;s7;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000228136 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:7,13,11,9,10,5,6,8,4,3,12,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25OO1C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s1s2s8;s1;s5;s6;s7;s7;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15871.inp" -scrdir="/scratch/" chk=000228136-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 000228136 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000216 0.000072 0.027932 0.007554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.431723e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 715.9381143987 154 360 154 47 47 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 25 25 25 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 0 164.11649999999997 AuxInfo=1/0/N:7,13,11,9,10,5,6,8,4,3,12,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25OO1C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s1s2s8;s1;s5;s6;s7;s7;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332438 0.000000 4.797496 4.591278 0.000000 3.677871 3.110913 1.494827 0.000000 6.076185 5.560834 1.424301 2.534275 0.000000 4.985275 5.362992 1.426114 2.552189 2.439978 0.000000 4.457631 3.015023 2.575152 1.517498 2.964845 3.865748 0.000000 2.344735 2.478929 2.484364 1.377788 3.745616 2.974094 2.543236 0.000000 7.219569 6.919514 2.469921 3.835690 1.411042 2.819333 4.361731 4.926686 0.000000 6.327575 6.759616 2.469148 3.845624 2.818123 1.409045 5.015726 4.367336 2.441427 0.000000 7.334558 7.442699 2.860944 4.355703 2.449352 2.450017 5.224845 5.184661 1.413334 1.415302 0.000000 1.413169 1.260699 3.890946 2.548935 5.053985 4.424955 3.084056 1.472797 6.317738 5.825078 6.649809 0.000000 1.478336 2.710484 6.196214 4.960745 7.428103 6.449695 5.466116 3.713061 8.627946 7.800093 8.798458 2.441234 0.000000 6.339739 5.446075 2.185279 2.746888 1.094669 3.438102 2.609315 4.059515 2.165382 3.912685 3.433756 5.171163 7.583441 0.000000 4.332135 5.080523 2.187092 2.775657 3.437614 1.095196 4.210658 2.697073 3.913862 2.164579 3.435134 4.018709 5.779066 4.352756 0.000000 5.313811 3.858160 2.774155 2.170340 2.899063 4.010738 1.104994 3.336732 4.168913 5.003063 5.077421 3.962509 6.322853 2.511897 4.457052 0.000000 5.045865 3.574291 2.949524 2.168317 2.939040 4.348616 1.108201 3.186829 4.303063 5.364704 5.354662 3.707819 6.013708 2.272985 4.847940 1.779886 0.000000 4.055986 2.183647 3.501069 2.171014 4.051099 4.663097 1.098738 2.673828 5.448842 5.915708 6.252370 2.645597 4.825269 3.688555 4.800864 1.804177 1.779646 0.000000 2.380143 3.355061 2.688247 2.145494 4.044479 2.653895 3.533435 1.094457 5.006324 3.967334 4.982914 2.153737 3.858110 4.582817 2.114543 4.244981 4.105808 3.763673 0.000000 8.182768 7.715319 3.457189 4.706493 2.173218 3.914966 4.984564 5.875228 1.095650 3.436920 2.179053 7.214525 9.561747 2.485058 5.009466 4.703454 4.753228 6.082825 6.027398 0.000000 6.745582 7.460264 3.456788 4.721776 3.913654 2.171207 5.979447 5.029142 3.436281 1.095667 2.180420 6.436953 8.202560 5.008232 2.483941 5.974786 6.393593 6.814321 4.446867 4.345755 0.000000 8.361387 8.536260 3.956510 5.451265 3.443354 3.443077 6.288899 6.256486 2.182464 2.183546 1.095566 7.725833 9.832844 4.337701 4.337947 6.086263 6.376456 7.328345 5.991786 2.515589 2.515869 0.000000 2.131782 2.697534 6.508855 5.211324 7.738414 6.796999 5.545967 4.076227 8.972874 8.172630 9.171640 2.736850 1.103571 7.858353 6.112159 6.276617 6.213257 4.781637 4.365301 9.902761 8.583247 10.219475 0.000000 2.056232 3.779947 6.833769 5.730886 8.121525 6.895851 6.405841 4.399645 9.236766 8.178800 9.269427 3.325504 1.099270 8.375187 6.120906 7.259638 6.951519 5.844303 4.290175 10.208938 8.456091 10.260112 1.816511 0.000000 2.131645 2.683289 6.511637 5.203529 7.621822 6.944117 5.516409 4.071501 8.875359 8.299817 9.182271 2.728763 1.103551 7.643905 6.402250 6.457706 5.888886 4.812946 4.355786 9.739324 8.794589 10.232073 1.794518 1.816690 0.000000 C11H12O2 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 0 164.11649999999997 AuxInfo=1/0/N:7,13,11,9,10,5,6,8,4,3,12,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25OO1C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s1s2s8;s1;s5;s6;s7;s7;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.0592265 0.3491914 0.3034959 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= 5253 NPrTT= 26874 LenC2= 4805 LenP2D= 16374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.58D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.821577464845 -575.788004560424 0.033572904421 -575.940388316380 -0.152383755956 -575.971537290113 -0.031148973733 -576.051286879285 -0.079749589172 -576.059367644474 -0.008080765189 -576.059915496108 -0.000547851634 -576.060041286172 -0.000125790064 -576.060057199439 -0.000015913266 -576.060047327000 0.000009872439 -576.060046672945 0.000000654055 -576.060047585581 -0.000000912636 -576.060047566830 0.000000018751 -576.060047589494 -0.000000022663 -576.060047590556 -0.000000001062 -576.060047590600 -0.000000000045 -576.060047590614 -0.000000000014 -576.060047591 17 5.731607600734e+02 -2.774593727769e+03 9.094348057062e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097406. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 5.96D+02 2.10D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 1.27D+02 2.29D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 5.42D-01 7.66D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 1.51D-04 1.21D-03. 49 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 1.91D-08 1.76D-05. 6 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 2.84D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 6.34D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 357 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.576 3.663 126.095 -3.075 -5.096 63.704 401.063 12.795 264.650 -10.174 -13.300 100.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT926.500S Sun Jan 7 02:06:43 2018 -18.79844 -18.75125 -10.02161 -9.94378 -9.94094 -9.92743 -9.91682 -9.91582 -9.91574 -9.91545 -9.91524 -9.91191 -9.88835 -0.99598 -0.91839 -0.79167 -0.74591 -0.68779 -0.68336 -0.66130 -0.62612 -0.57413 -0.55258 -0.52597 -0.48735 -0.46319 -0.44268 -0.42231 -0.41525 -0.41004 -0.39550 -0.39318 -0.38418 -0.37689 -0.36377 -0.34854 -0.34362 -0.33383 -0.33004 -0.31206 -0.30384 -0.29914 -0.26198 -0.24886 -0.23604 -0.21912 -0.21339 -0.09645 -0.04669 -0.02834 0.03427 0.05293 0.08521 0.09558 0.10063 0.10404 0.12001 0.12623 0.13313 0.14239 0.15268 0.15666 0.17529 0.17776 0.18031 0.18301 0.20341 0.20745 0.21691 0.22819 0.23148 0.23268 0.24970 0.25751 0.26398 0.27093 0.27840 0.29726 0.30515 0.31254 0.32345 0.33043 0.33457 0.34666 0.35070 0.36083 0.36463 0.37761 0.38606 0.39347 0.40010 0.41202 0.41477 0.42736 0.43734 0.45335 0.46304 0.47444 0.48297 0.49467 0.50008 0.52734 0.57643 0.58358 0.61342 0.62012 0.62627 0.65738 0.68187 0.69608 0.71747 0.74917 0.75606 0.79915 0.81535 0.84608 0.87001 0.89978 0.91215 0.91757 0.93835 0.95138 0.98016 1.00423 1.03249 1.04725 1.05623 1.08742 1.09883 1.12032 1.12256 1.16873 1.18276 1.24911 1.25986 1.29304 1.36168 1.37202 1.47498 1.65937 1.73545 22.27403 22.44079 22.51018 22.52330 22.54612 22.59773 22.63439 22.66086 22.67388 22.73972 22.77258 41.51069 41.55479 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.283715 -0.265697 0.333905 0.328786 -0.368872 -0.359580 -0.837041 -0.430073 -0.237768 -0.240375 -0.234846 0.211269 -0.503338 0.240287 0.237122 0.232445 0.227870 0.304165 0.245812 0.228333 0.229575 0.232625 0.239040 0.230439 0.239629 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.283715 -0.265697 0.333905 0.328786 -0.128585 -0.122457 -0.072561 -0.184261 -0.009434 -0.010800 -0.002221 0.211269 0.205770 0.00000 6.31476796e-01 -3.88046384e-01 -7.70634640e-02 2.22576111e+02 3.66254272e+00 1.26095106e+02 -3.07451883e+00 -5.09621179e+00 6.37040558e+01 -13.9624 -5.2735 0.0003 0.0004 0.0006 4.0315 38.4071 62.6918 76.3829 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 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 38.3602 62.6867 76.3605 88.5450 94.7030 153.2988 164.3419 207.9611 260.4976 280.9668 323.3507 341.0336 402.7040 410.5317 471.2397 564.1825 579.9503 615.5389 684.6123 687.6299 699.6667 760.6513 772.2400 846.9857 868.4390 895.4290 925.8523 937.0858 977.4371 988.6354 997.8054 1016.7777 1027.1147 1041.4118 1082.0439 1095.8101 1111.7016 1121.4204 1147.0202 1175.8907 1199.8668 1281.4136 1319.6627 1350.9921 1382.4770 1395.2426 1420.7609 1436.4339 1449.6507 1459.5969 1463.8865 1484.1635 1488.0678 1580.3370 1606.2242 1613.9848 1629.3307 2976.4235 2999.0469 3054.1441 3097.2191 3124.7540 3126.8523 3134.4346 3143.2902 3147.0512 3156.1301 3158.7542 3168.9556 3.8879 3.0436 2.6248 1.4423 3.7206 2.2050 1.3213 4.2383 4.7584 5.8346 3.6993 3.9288 2.8717 3.7746 3.7990 2.5054 4.5985 6.3950 4.1700 4.7957 1.9085 4.5530 1.9075 1.2861 5.1733 1.5125 1.4706 3.4913 1.4199 5.4226 1.3320 2.7729 2.6449 1.5586 1.8281 1.7249 1.2691 3.2987 1.4628 1.0537 1.1229 3.3901 1.3923 1.7153 4.0890 1.2890 1.1969 2.1877 1.0503 1.1289 1.0570 1.5626 1.3076 5.4144 6.3508 7.3786 6.2726 1.0413 1.0298 1.0933 1.1040 1.0979 1.0847 1.0878 1.1042 1.0927 1.0942 1.0906 1.1010 0.0034 0.0070 0.0090 0.0067 0.0197 0.0305 0.0210 0.1080 0.1902 0.2714 0.2279 0.2692 0.2744 0.3748 0.4970 0.4699 0.9113 1.4276 1.1515 1.3360 0.5505 1.5521 0.6702 0.5436 2.2988 0.7145 0.7427 1.8063 0.7993 3.1227 0.7813 1.6890 1.6440 0.9959 1.2611 1.2203 0.9241 2.4442 1.1339 0.8584 0.9525 3.2798 1.4286 1.8446 4.6046 1.4785 1.4235 2.6595 1.3004 1.4170 1.3346 2.0280 1.7060 7.9671 9.6536 11.3246 9.8111 5.4352 5.4573 6.0083 6.2396 6.3163 6.2487 6.2968 6.4280 6.3761 6.4218 6.4113 6.5146 0.8292 0.4786 3.1916 0.0665 0.5794 0.2680 1.2543 4.3367 6.0766 4.5972 15.9612 2.2953 0.1870 7.6875 10.3740 3.2370 4.4123 0.0349 7.3641 6.5877 37.0771 1.6747 73.3349 2.5730 15.4690 27.0383 0.4076 5.7125 1.5024 0.9449 0.0738 106.6830 3.6188 2.0291 31.7144 16.9432 1.0018 395.3812 4.9304 0.1986 5.0354 39.3925 4.6756 44.2183 10.4152 33.4589 18.2968 13.7754 13.5384 89.1139 15.1754 13.9496 9.5473 16.5431 86.2024 143.9126 213.7415 19.9834 47.3086 18.4886 30.2650 1.7487 2.0900 2.6126 20.3081 20.7932 18.1230 17.8591 20.7136 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.02 -0.13 0.00 -0.04 0.17 0.00 0.01 0.03 0.00 0.01 0.06 -0.03 -0.04 -0.17 0.01 0.05 0.19 0.00 0.00 0.09 0.01 0.00 0.04 -0.04 -0.05 -0.22 0.01 0.04 0.16 -0.02 -0.01 -0.05 0.01 -0.01 0.04 0.01 0.01 -0.17 -0.05 -0.07 -0.30 0.03 0.11 0.35 0.06 -0.01 0.06 -0.06 0.02 0.09 0.02 -0.01 0.16 0.03 0.01 -0.02 -0.06 -0.10 -0.38 0.03 0.08 0.29 -0.02 -0.02 -0.08 -0.03 -0.17 -0.12 0.02 0.05 -0.38 0.05 0.16 -0.05 -0.01 0.02 -0.09 -0.01 -0.04 0.24 0.00 0.00 -0.07 0.00 0.00 -0.10 0.02 0.00 0.01 -0.02 -0.01 -0.07 0.00 0.02 -0.20 -0.01 0.00 -0.04 0.03 0.01 0.10 -0.01 0.00 0.02 0.01 0.01 0.11 -0.01 -0.01 0.05 -0.01 0.00 0.03 0.04 0.00 0.00 -0.03 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