Gaussian 09 GINC-KIMIK2024 CBGUSER 000151620 EM64L-G09RevD.01 2-Sep-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 200.10399999999993 0 1 AuxInfo=1/0/N:15,14,11,10,9,13,8,7,6,12,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:25OOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s3s4s8;s1s5;s2;s13;s9;s10;s11;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29335.inp" -scrdir="/scratch/" chk=000151620.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 000151620 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 16 16 16 12 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 2 3 3 4 5 6 6 7 8 8 8 9 10 10 11 13 14 14 14 15 15 15 6 13 7 14 12 25 12 13 7 9 10 9 11 12 16 11 17 18 15 19 20 21 22 23 24 1.3622 1.4042 1.3622 1.4263 1.3614 0.9811 1.2353 1.224 1.3948 1.3948 1.3949 1.3949 1.3949 1.4543 1.0873 1.395 1.0868 1.0865 1.4999 1.0946 1.0946 1.0934 1.0928 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 12 1 1 7 2 2 6 9 9 11 6 6 8 7 7 11 8 8 10 3 3 4 1 1 5 2 2 2 19 19 20 13 13 13 22 22 23 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 25 7 9 9 6 10 10 11 12 12 8 16 16 11 17 17 10 18 18 4 8 8 5 15 15 19 20 21 20 21 21 22 23 24 23 24 24 114.0782 117.0338 111.8362 120.5378 119.4607 120.0015 120.5483 119.4559 119.9959 119.9992 120.0093 119.9914 120.0039 119.2687 120.7274 120.0057 120.3597 119.6345 119.9938 122.4391 117.5671 122.1002 112.4752 125.4246 125.7894 109.9917 124.2187 110.6151 110.5014 108.2526 110.0959 108.6445 108.6678 109.713 109.3825 109.7285 108.6265 110.6743 108.6868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 14 14 7 7 7 25 25 1 1 9 9 1 1 7 7 2 2 6 6 11 11 12 12 9 9 12 12 9 9 11 11 7 7 17 17 1 1 1 5 5 5 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 6 6 13 13 7 7 14 14 14 12 12 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 15 15 15 15 15 15 7 9 5 15 6 10 19 20 21 4 8 2 10 2 10 8 16 8 16 11 17 11 17 6 16 6 16 10 18 10 18 3 4 3 4 8 18 8 18 22 23 24 22 23 24 -90.0197 89.9996 -0.1151 -179.9965 -89.9937 90.0446 60.7461 -61.4338 179.6752 -0.0173 -179.9562 0.0629 -179.9757 -179.9565 0.0049 179.9864 0.0474 0.0056 -179.9334 179.9426 0.0198 -0.0193 -179.9421 -0.0017 179.9363 -179.961 -0.0229 -0.0126 179.996 179.9466 -0.0448 179.8942 -0.0423 -0.065 179.9985 0.0231 -179.9851 179.9465 -0.0617 -60.441 -179.5009 61.3563 119.6753 0.6154 -118.5274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 150 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= 6105 NPrTT= 31720 LenC2= 5569 LenP2D= 18862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.17D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 63 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00200 0.00405 0.00996 0.01269 0.01319 0.01825 0.01900 0.02036 0.02097 0.02140 0.02159 0.02196 0.02206 0.02419 0.02818 0.04403 0.05464 0.07269 0.07421 0.09957 0.10449 0.12608 0.14765 0.14994 0.15736 0.15946 0.15970 0.16106 0.16323 0.16649 0.16864 0.19670 0.21098 0.21792 0.22416 0.23765 0.23951 0.25014 0.25063 0.25489 0.27026 0.28189 0.31177 0.33068 0.33313 0.34069 0.34468 0.34481 0.34556 0.34693 0.34987 0.35171 0.35289 0.37410 0.38066 0.40401 0.41435 0.43713 0.44502 0.44864 0.46781 0.47472 0.50630 0.52444 0.54937 0.58955 0.88188 0.91944 RFO step: Lambda=-6.04943482D-08. 1 2 3 0.00206714 0.00000472 0.00000000 0.00000225 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.70988 2.70088 2.62857 2.78764 2.65965 1.87915 2.37405 2.34691 2.69477 2.65291 2.68794 2.67280 2.68560 2.79780 2.06800 2.64685 2.06692 2.06498 2.85404 2.08823 2.08181 2.07938 2.08496 2.07721 2.08697 2.08626 2.12557 1.89171 2.08894 2.08581 2.10477 2.22698 1.99214 2.06366 2.08372 2.06080 2.13857 2.10388 2.10163 2.07765 2.11695 2.04531 2.12088 2.09308 2.08379 2.10629 2.11810 1.96356 2.20153 2.15318 1.90267 2.22734 1.93511 1.93963 1.81677 1.92382 1.91736 1.92875 1.93156 1.91531 1.91358 1.92239 1.87005 1.91038 -2.16581 1.06712 0.10730 -3.03197 0.32572 -2.84715 0.91093 -1.23517 2.97164 -0.00486 3.13928 0.08591 -3.02329 3.13515 0.02596 3.03778 -0.09534 -0.01163 3.13844 -3.13473 0.01704 -0.02127 3.13050 -0.00802 3.12521 -3.13503 -0.00180 0.01277 -3.13490 3.13910 -0.00857 -3.13172 0.01256 0.02494 -3.11396 0.00211 -3.13333 3.13308 -0.00235 -0.89247 -3.01768 1.16671 2.25156 0.12636 -1.97244 0.00000 -0.00001 -0.00008 -0.00003 -0.00005 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00017 -0.00010 -0.00022 -0.00012 -0.00004 0.00001 0.00005 -0.00006 0.00003 0.00000 -0.00003 0.00002 -0.00007 0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00005 -0.00006 0.00004 -0.00002 0.00000 -0.00001 -0.00025 0.00017 0.00006 0.00032 -0.00025 -0.00008 0.00022 -0.00028 0.00006 -0.00011 0.00009 0.00002 0.00012 -0.00009 -0.00003 -0.00004 0.00004 0.00000 0.00006 0.00004 -0.00010 -0.00002 0.00004 -0.00001 -0.00001 0.00006 -0.00005 -0.00006 0.00010 0.00018 0.00004 -0.00021 -0.00006 -0.00017 0.00007 0.00005 -0.00002 0.00015 -0.00008 0.00098 0.00109 -0.00065 -0.00075 -0.00262 -0.00237 0.00346 0.00337 0.00328 -0.00007 -0.00020 -0.00015 -0.00040 -0.00027 -0.00053 0.00040 0.00038 0.00049 0.00047 -0.00001 -0.00021 0.00022 0.00002 -0.00014 -0.00012 -0.00025 -0.00023 -0.00017 0.00007 -0.00006 0.00018 0.00030 0.00017 0.00020 0.00006 0.00013 -0.00012 0.00033 0.00009 -0.00059 -0.00050 -0.00047 -0.00069 -0.00060 -0.00058 0.00004 0.00014 -0.00010 -0.00001 -0.00004 0.00000 0.00002 -0.00004 0.00004 -0.00003 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00018 0.00030 0.00003 0.00001 -0.00005 0.00005 0.00008 -0.00001 -0.00006 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00004 -0.00001 -0.00009 0.00001 0.00007 0.00001 0.00000 0.00005 -0.00008 -0.00013 0.00015 -0.00015 -0.00034 0.00007 0.00007 -0.00101 -0.00086 0.00090 0.00100 0.00090 0.00010 0.00013 -0.00001 -0.00016 0.00018 0.00003 0.00006 0.00005 -0.00013 -0.00014 -0.00009 -0.00008 0.00005 0.00006 0.00016 0.00017 0.00024 0.00024 -0.00008 -0.00002 -0.00016 -0.00010 0.00012 0.00016 0.00020 0.00024 -0.00002 -0.00009 -0.00004 -0.00010 -0.00120 -0.00111 -0.00132 -0.00120 -0.00111 -0.00132 0.00008 -0.00003 -0.00020 -0.00022 -0.00016 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00007 0.00004 0.00002 0.00000 -0.00002 -0.00043 0.00047 0.00008 0.00033 -0.00029 -0.00003 0.00030 -0.00029 0.00000 -0.00012 0.00008 0.00003 0.00010 -0.00012 0.00002 -0.00002 0.00005 -0.00003 0.00008 0.00003 -0.00011 0.00000 0.00004 -0.00005 -0.00004 0.00005 -0.00001 -0.00008 0.00014 0.00017 -0.00004 -0.00020 0.00001 -0.00016 0.00007 0.00010 -0.00010 0.00002 0.00006 0.00083 0.00075 -0.00059 -0.00069 -0.00363 -0.00323 0.00436 0.00437 0.00419 0.00003 -0.00007 -0.00015 -0.00056 -0.00009 -0.00050 0.00046 0.00043 0.00036 0.00033 -0.00010 -0.00028 0.00027 0.00008 0.00002 0.00005 -0.00001 0.00002 -0.00025 0.00005 -0.00022 0.00009 0.00043 0.00033 0.00040 0.00030 0.00010 -0.00021 0.00030 -0.00001 -0.00179 -0.00161 -0.00179 -0.00189 -0.00171 -0.00190 2.70996 2.70084 2.62837 2.78741 2.65950 1.87911 2.37408 2.34692 2.69475 2.65291 2.68795 2.67277 2.68562 2.79776 2.06801 2.64683 2.06690 2.06498 2.85405 2.08828 2.08174 2.07942 2.08498 2.07721 2.08696 2.08583 2.12604 1.89179 2.08926 2.08552 2.10474 2.22728 1.99185 2.06367 2.08360 2.06089 2.13860 2.10397 2.10151 2.07767 2.11693 2.04536 2.12085 2.09316 2.08383 2.10618 2.11810 1.96360 2.20148 2.15314 1.90271 2.22733 1.93503 1.93977 1.81695 1.92377 1.91716 1.92876 1.93140 1.91538 1.91369 1.92229 1.87008 1.91045 -2.16499 1.06786 0.10672 -3.03266 0.32209 -2.85038 0.91529 -1.23080 2.97582 -0.00483 3.13922 0.08575 -3.02385 3.13506 0.02546 3.03823 -0.09491 -0.01127 3.13877 -3.13483 0.01675 -0.02100 3.13058 -0.00800 3.12526 -3.13504 -0.00178 0.01252 -3.13484 3.13889 -0.00848 -3.13130 0.01289 0.02534 -3.11366 0.00221 -3.13353 3.13338 -0.00236 -0.89426 -3.01928 1.16491 2.24967 0.12465 -1.97434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000016 0.008696 0.002068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.568592e-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 2 3 3 4 5 6 6 7 8 8 8 9 10 10 11 13 14 14 14 15 15 15 6 13 7 14 12 25 12 13 7 9 10 9 11 12 16 11 17 18 15 19 20 21 22 23 24 1.434 1.4292 1.391 1.4752 1.4074 0.9944 1.2563 1.2419 1.426 1.4039 1.4224 1.4144 1.4212 1.4805 1.0943 1.4007 1.0938 1.0927 1.5103 1.105 1.1016 1.1004 1.1033 1.0992 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 12 1 1 7 2 2 6 9 9 11 6 6 8 7 7 11 8 8 10 3 3 4 1 1 5 2 2 2 19 19 20 13 13 13 22 22 23 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 25 7 9 9 6 10 10 11 12 12 8 16 16 11 17 17 10 18 18 4 8 8 5 15 15 19 20 21 20 21 21 22 23 24 23 24 24 119.5341 121.7861 108.3869 119.6872 119.5082 120.5946 127.5963 114.1414 118.2393 119.3881 118.0753 122.531 120.5432 120.4144 119.0406 121.2923 117.1877 121.5173 119.9249 119.3925 120.6817 121.3582 112.5035 126.1381 123.3679 109.0148 127.6171 110.8737 111.1328 104.0934 110.2266 109.8565 110.509 110.6703 109.7392 109.6402 110.1446 107.1461 109.457 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 6 6 14 14 7 7 7 25 25 1 1 9 9 1 1 7 7 2 2 6 6 11 11 12 12 9 9 12 12 9 9 11 11 7 7 17 17 1 1 1 5 5 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 6 6 13 13 7 7 14 14 14 12 12 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 15 15 15 15 15 7 9 5 15 6 10 19 20 21 4 8 2 10 2 10 8 16 8 16 11 17 11 17 6 16 6 16 10 18 10 18 3 4 3 4 8 18 8 18 22 23 24 22 23 -124.092 61.1412 6.1481 -173.7191 18.6626 -163.1296 52.1926 -70.7702 170.2622 -0.2783 179.8678 4.922 -173.2216 179.631 1.4873 174.0517 -5.4625 -0.6666 179.8191 -179.6069 0.9761 -1.2186 179.3643 -0.4595 179.0614 -179.6239 -0.103 0.7319 -179.6164 179.8574 -0.4909 -179.4346 0.7199 1.429 -178.4165 0.1208 -179.5264 179.5125 -0.1347 -51.1349 -172.9002 66.8474 129.0051 7.2398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.10399999999993 AuxInfo=1/0/N:15,14,11,10,9,13,8,7,6,12,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:25OOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s3s4s8;s1s5;s2;s13;s9;s10;s11;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779342 0.000000 5.981458 6.251817 0.000000 5.124260 6.403999 2.272985 0.000000 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1.241932 2.473806 3.591784 4.456958 3.095388 4.811794 5.164580 5.429386 0.000000 2.835493 1.475153 7.536131 7.337386 4.236995 3.064948 2.504512 5.241761 4.456121 3.732735 4.941165 6.692198 3.608079 0.000000 2.393802 4.994384 8.069684 6.640574 2.472475 3.747616 4.780815 5.822449 4.419892 6.098925 6.537906 6.744309 1.510291 4.205284 0.000000 2.683498 4.690146 4.048746 2.566257 2.886157 2.173453 3.451990 2.168125 1.094338 3.908312 3.435592 2.665417 2.945302 5.152361 4.130932 0.000000 4.620788 2.508687 4.853076 5.857730 5.830366 3.422416 2.154350 3.445739 3.907367 1.093766 2.181712 4.721023 5.699475 3.952934 6.929968 5.001673 0.000000 5.347356 4.533466 2.427668 4.024819 6.091910 3.918068 3.452403 2.176722 3.435466 2.172072 1.092742 2.769524 6.236364 5.879626 7.623115 4.332866 2.530029 0.000000 2.771314 2.135144 7.520932 7.186746 3.524392 3.072655 2.781292 5.232521 4.373285 4.007090 5.077012 6.620503 3.123488 1.105043 3.825909 4.972256 4.342373 6.036041 0.000000 2.465733 2.135765 7.810346 7.370368 4.217094 3.101369 2.905119 5.449231 4.486059 4.245195 5.342562 6.850911 3.312013 1.101645 3.599162 5.032437 4.601201 6.339947 1.810113 0.000000 3.923724 2.043864 8.377132 8.348521 5.243441 4.111650 3.339743 6.161920 5.489007 4.367204 5.683820 7.632215 4.645247 1.100360 5.109518 6.231626 4.327208 6.529337 1.804976 1.809370 0.000000 2.595409 4.678474 8.644001 7.413799 3.221116 4.002533 4.770654 6.303705 4.943373 6.169256 6.820655 7.377597 2.162099 3.664890 1.103314 4.853143 6.874615 7.912469 3.421528 2.933898 4.429092 0.000000 3.343702 5.845170 8.697774 7.156216 2.643154 4.594972 5.635946 6.535212 5.152765 6.922765 7.309792 7.359070 2.147239 4.969930 1.099214 4.760451 7.756564 8.378301 4.407479 4.474702 5.812172 1.805800 0.000000 2.704008 5.508189 8.071644 6.484135 3.133178 4.023708 5.173005 5.912966 4.505219 6.430466 6.746087 6.709806 2.149851 4.874879 1.104379 4.060006 7.315521 7.816539 4.674922 4.125357 5.803865 1.776343 1.799070 0.000000 6.882286 7.347916 0.994405 2.378368 6.974826 5.677726 6.009083 3.252161 4.433128 5.175461 3.775547 1.962809 7.370208 8.459719 8.690507 4.586217 5.844749 3.392186 8.408457 8.695863 9.327623 9.339858 9.265826 8.630186 0.000000 0.8851507 0.3942971 0.2859928 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= 167 167 167 167 167 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 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 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 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 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 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 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= 6105 NPrTT= 31720 LenC2= 5546 LenP2D= 18718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.88D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -761.909824679873 -761.782196400697 0.127628279177 -762.104945794322 -0.322749393625 -762.153656776604 -0.048710982283 -762.235913915599 -0.082257138995 -762.240187570720 -0.004273655120 -762.240411808032 -0.000224237312 -762.240478267743 -0.000066459711 -762.240487827744 -0.000009560001 -762.240467399951 0.000020427793 -762.240467354280 0.000000045671 -762.240467602488 -0.000000248207 -762.240467630960 -0.000000028472 -762.240467657708 -0.000000026748 -762.240467658857 -0.000000001149 -762.240467658944 -0.000000000086 -762.240467658947 -0.000000000004 -762.240467658970 -0.000000000023 -762.240467659 18 7.598632596079e+02 -3.752226667095e+03 1.246684103849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.79023108e-01 1.05990354e+00 8.67493022e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.026596121 -0.013077889 0.012629946 0.025695999 -0.000932049 -0.026512467 -0.016080563 0.024055921 -0.011229454 -0.005606384 -0.031566354 0.011921084 -0.018038569 0.004705859 -0.023442642 -0.039409845 0.007502437 -0.001427212 -0.008839811 0.007432529 0.001182023 -0.002483965 0.003587839 -0.000966696 0.006433115 -0.008325125 0.003806032 -0.008792970 0.005057977 -0.002015032 0.001877456 0.019356110 -0.008232878 0.007345984 -0.001983843 0.001777257 0.030358697 -0.015623297 0.010478358 0.007327028 0.008559819 0.013339963 0.001546553 -0.001742384 -0.002924270 -0.002233533 -0.004893691 0.001203304 0.003836591 0.004487343 -0.001776036 -0.006638367 -0.003079091 0.000132140 0.000161091 -0.003485372 0.008654544 -0.005591141 0.006763892 0.004198713 0.004147378 0.000812190 -0.003664909 0.004014896 0.002738986 0.006703765 0.000979117 -0.001846062 -0.003518897 0.001019540 -0.001896550 0.008194084 -0.007624421 -0.006609195 0.001489282 0.039409845 0.011620843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -762.259259854879 -762.259288138546 -0.000028283667 -762.259288047790 0.000000090757 -762.259288250467 -0.000000202677 -762.259288354922 -0.000000104455 -762.259288360889 -0.000000005967 -762.259288361145 -0.000000000257 -762.259288361167 -0.000000000022 -762.259288361181 -0.000000000014 -762.259288361 9 7.588209308727e+02 -3.715964746150e+03 1.229192007041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827879 -18.810721 -18.807321 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57.408940 57.405727 57.406133 57.390873 57.403775 57.399278 57.395323 57.389843 57.399490 57.383466 105.853648 105.844925 105.844318 105.841356 105.841339 7.588209308727D+02 PT8836.300S Sat Sep 2 16:38:37 2017 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 O O O C C C C C C C C C C H H H H H H H H H H -0.261433 -0.263020 -0.430501 -0.246369 -0.186490 0.262303 0.237607 0.284233 -0.476302 -0.328314 -0.316397 0.113719 0.245544 -0.532837 -0.756877 0.287144 0.258120 0.280235 0.230687 0.219962 0.239451 0.249934 0.251854 0.249117 0.388632 0.00000 -10.05233 -10.03508 -9.99211 -9.98476 -9.96018 -9.93212 -9.92814 -9.92546 -9.92388 -9.92056 -1.02900 -1.01144 -0.98566 -0.95786 -0.93058 -0.79967 -0.72447 -0.71518 -0.68523 -0.65737 -0.60924 -0.58473 -0.55112 -0.53203 -0.48516 -0.46796 -0.45417 -0.44855 -0.43301 -0.42429 -0.41674 -0.41030 -0.40048 -0.39652 -0.39333 -0.37994 -0.37279 -0.36676 -0.35488 -0.34815 -0.33283 -0.32500 -0.30940 -0.29146 -0.27959 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82788 -18.81072 -18.80732 -18.78319 -18.76102 -10.05233 -10.03508 -9.99211 -9.98476 -9.96018 -9.93212 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13237 0.85931 0.94533 0.91389 1.09232 1.13498 1.20087 0.30298 0.31610 0.41535 1.13231 0.85939 0.94426 0.89638 0.96574 1.16476 1.30298 0.14396 0.37664 0.47367 1.13236 0.85939 0.95227 0.89322 0.99783 1.18697 1.26034 0.23047 0.42026 0.51050 1.13254 0.85916 0.97519 0.85840 1.29232 1.04455 1.03723 0.45992 0.21254 0.38321 1.13256 0.85911 0.98093 0.85549 1.18286 1.14290 1.04535 0.37087 0.38157 0.23679 1.17436 0.81399 0.76242 0.31338 0.79488 0.89440 0.86577 -0.02044 -0.11059 0.19998 1.17446 0.81394 0.77524 0.33458 0.84746 0.87235 0.81020 -0.04118 0.04069 0.19030 1.17430 0.81399 0.75198 0.44053 0.88988 0.91117 0.82772 -0.10545 -0.20634 0.22534 1.17436 0.81392 0.75284 0.58058 0.90104 0.96065 0.75818 0.09917 0.19014 0.21513 1.17434 0.81407 0.75083 0.54516 0.89348 0.94797 0.78689 -0.00641 0.16167 0.24007 1.17440 0.81402 0.75448 0.56857 0.94896 0.91198 0.74609 0.14117 0.04997 0.21674 1.17463 0.81386 0.80562 0.23667 0.84375 0.86690 0.73125 0.12676 0.11894 0.17577 1.17473 0.81400 0.81387 0.24612 0.83220 0.75220 0.82637 0.09673 0.12376 0.08145 1.17437 0.81431 0.75076 0.68675 0.68390 0.96906 0.97552 0.06543 0.19346 0.19321 1.17417 0.81433 0.72745 0.71290 0.88281 0.93331 0.93078 0.16224 0.19813 0.20516 0.50599 0.20715 0.51003 0.23033 0.51097 0.21050 0.51259 0.25990 0.51167 0.24659 0.51322 0.24803 0.50351 0.25070 0.50468 0.24262 0.50111 0.23992 0.47268 0.14369 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 O O O C C C C C C C C C C H H H H H H H H H H -0.313492 -0.260111 -0.443604 -0.255077 -0.188436 0.311838 0.181966 0.276869 -0.446004 -0.308074 -0.326378 0.105841 0.238566 -0.506768 -0.741262 0.286855 0.259640 0.278537 0.227511 0.241749 0.238749 0.245797 0.252700 0.258962 0.383627 0.00000 1.18065562e+00 6.48701525e-01 5.18422704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0009 1.6488 1.3177 3.6689 -63.2896 -89.7535 -90.7306 -3.6055 6.3480 -5.4092 17.9683 -8.4956 -9.4727 -3.6055 6.3480 -5.4092 -0.7211 -9.3246 -14.0214 26.5972 -9.1410 -5.7114 -1.6528 -9.9271 -0.0893 -13.0211 -2385.8299 -1415.5763 -218.5641 57.6058 -40.7203 -115.3921 -45.0596 -135.7196 -15.9360 -705.1631 -547.4453 -278.8158 -3.1830 -18.3288 1.8721 0 -762.2592884 6.426E-9 2.257E-5 13.3589958,-6.3162794,-7.0427165,-2.6806334,4.7195846,-4.021619 C01 [X(C10H10O5)] 1.1806556 0.6487015 0.5184227 @ 0.000000690 -0.000009033 0.000032154 -0.000037858 -0.000085772 -0.000032211 0.000031677 -0.000048213 0.000005298 0.000002265 -0.000006817 0.000001074 -0.000004414 0.000010780 0.000002836 0.000026839 -0.000012017 -0.000035626 -0.000006288 0.000039685 0.000026210 -0.000018118 -0.000019082 -0.000001031 0.000014821 0.000007843 -0.000003473 0.000045996 0.000039658 -0.000001870 0.000012714 -0.000024813 -0.000012762 -0.000044110 0.000046205 -0.000001659 -0.000009911 0.000010317 0.000006094 -0.000050026 0.000025907 0.000052185 -0.000003372 -0.000012210 -0.000008096 0.000000779 0.000001870 0.000008805 -0.000009793 -0.000003938 -0.000000189 0.000005441 0.000005367 0.000005977 0.000008041 0.000004190 -0.000022543 -0.000011153 0.000005820 -0.000022896 0.000029960 0.000001946 -0.000009148 -0.000003790 0.000008046 -0.000007366 0.000007023 -0.000002559 0.000012517 0.000002390 0.000004132 0.000006535 0.000010199 0.000012688 -0.000000815 200.10399999999993 AuxInfo=1/0/N:15,14,11,10,9,13,8,7,6,12,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:25OOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s3s4s8;s1s5;s2;s13;s9;s10;s11;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000151620 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:15,14,11,10,9,13,8,7,6,12,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:25OOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s3s4s8;s1s5;s2;s13;s9;s10;s11;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31719.inp" -scrdir="/scratch/" chk=000151620-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 000151620 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 16 16 16 12 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000082 0.000029 0.053602 0.014025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.633052e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 965.6925365469 170 400 170 55 55 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 0 200.10399999999993 AuxInfo=1/0/N:15,14,11,10,9,13,8,7,6,12,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:25OOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s3s4s8;s1s5;s2;s13;s9;s10;s11;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.989999 0.000000 6.126191 6.386487 0.000000 5.184434 6.532902 2.323655 0.000000 2.353231 4.552523 6.373998 5.098725 0.000000 1.434006 2.527573 4.848930 4.299660 2.829679 0.000000 2.472936 1.390979 5.066621 5.147128 3.911518 1.426009 0.000000 3.750783 4.232793 2.401642 2.442139 4.308983 2.447329 2.848465 0.000000 2.451599 3.778033 3.701585 2.896518 3.103369 1.403859 2.458070 1.414385 0.000000 3.756914 2.361447 4.186065 4.883071 4.921602 2.444620 1.422397 2.442856 2.814067 0.000000 4.255177 3.670701 2.785490 3.716108 5.091077 2.825371 2.460619 1.421157 2.448047 1.400654 0.000000 4.930865 5.713318 1.407427 1.256296 5.126768 3.782253 4.328225 1.480532 2.482641 3.816490 2.544526 0.000000 1.429242 4.069986 6.712207 5.450969 1.241932 2.473805 3.591783 4.456958 3.095388 4.811794 5.164580 5.429386 0.000000 2.835493 1.475154 7.536130 7.337386 4.236994 3.064947 2.504512 5.241761 4.456120 3.732735 4.941165 6.692198 3.608078 0.000000 2.393803 4.994385 8.069683 6.640573 2.472475 3.747615 4.780815 5.822449 4.419892 6.098925 6.537906 6.744310 1.510291 4.205284 0.000000 2.683498 4.690147 4.048745 2.566256 2.886157 2.173453 3.451989 2.168125 1.094338 3.908312 3.435592 2.665417 2.945302 5.152361 4.130932 0.000000 4.620788 2.508687 4.853076 5.857730 5.830365 3.422417 2.154350 3.445739 3.907367 1.093765 2.181711 4.721023 5.699474 3.952934 6.929968 5.001673 0.000000 5.347355 4.533465 2.427667 4.024820 6.091909 3.918068 3.452403 2.176722 3.435466 2.172072 1.092741 2.769523 6.236363 5.879626 7.623114 4.332866 2.530029 0.000000 2.771313 2.135143 7.520931 7.186746 3.524392 3.072654 2.781292 5.232521 4.373284 4.007090 5.077011 6.620503 3.123487 1.105042 3.825909 4.972256 4.342373 6.036040 0.000000 2.465733 2.135767 7.810346 7.370368 4.217094 3.101369 2.905120 5.449232 4.486059 4.245196 5.342562 6.850911 3.312012 1.101646 3.599162 5.032438 4.601202 6.339947 1.810113 0.000000 3.923724 2.043864 8.377131 8.348521 5.243441 4.111650 3.339744 6.161920 5.489006 4.367205 5.683820 7.632215 4.645247 1.100360 5.109518 6.231626 4.327209 6.529337 1.804976 1.809370 0.000000 2.595409 4.678474 8.644001 7.413799 3.221116 4.002532 4.770654 6.303705 4.943373 6.169256 6.820655 7.377597 2.162099 3.664890 1.103314 4.853143 6.874615 7.912468 3.421528 2.933898 4.429092 0.000000 3.343702 5.845171 8.697773 7.156215 2.643154 4.594972 5.635946 6.535213 5.152765 6.922766 7.309792 7.359071 2.147239 4.969930 1.099214 4.760452 7.756564 8.378300 4.407479 4.474702 5.812172 1.805800 0.000000 2.704009 5.508189 8.071644 6.484134 3.133178 4.023708 5.173005 5.912966 4.505219 6.430466 6.746087 6.709806 2.149851 4.874879 1.104378 4.060006 7.315522 7.816539 4.674922 4.125356 5.803865 1.776342 1.799070 0.000000 6.882286 7.347916 0.994406 2.378369 6.974826 5.677726 6.009083 3.252161 4.433129 5.175462 3.775547 1.962809 7.370209 8.459720 8.690508 4.586217 5.844749 3.392186 8.408457 8.695863 9.327623 9.339858 9.265826 8.630186 0.000000 C10H10O5 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 0 200.10399999999993 AuxInfo=1/0/N:15,14,11,10,9,13,8,7,6,12,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:25OOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s3s4s8;s1s5;s2;s13;s9;s10;s11;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8851507 0.3942972 0.2859928 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= 6105 NPrTT= 31720 LenC2= 5546 LenP2D= 18718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.88D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -761.931411649644 -761.747683280961 0.183728368683 -762.094831504479 -0.347148223518 -762.177263456053 -0.082431951574 -762.254131276276 -0.076867820223 -762.258800463939 -0.004669187663 -762.259174809461 -0.000374345522 -762.259259743028 -0.000084933567 -762.259276380984 -0.000016637957 -762.259279094224 -0.000002713239 -762.259270589909 0.000008504315 -762.259270655386 -0.000000065478 -762.259270781996 -0.000000126609 -762.259270904032 -0.000000122037 -762.259270919451 -0.000000015418 -762.259270920285 -0.000000000835 -762.259270920392 -0.000000000106 -762.259270920423 -0.000000000031 -762.259270920 18 7.588209398213e+02 -3.715964736152e+03 1.229191988863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147933. 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= 14535 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= 8.11D-15 1.28D-09 XBig12= 3.94D+02 1.44D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.11D-15 1.28D-09 XBig12= 1.46D+02 3.03D+00. 75 vectors produced by pass 2 Test12= 8.11D-15 1.28D-09 XBig12= 6.94D-01 8.60D-02. 75 vectors produced by pass 3 Test12= 8.11D-15 1.28D-09 XBig12= 4.63D-04 2.41D-03. 62 vectors produced by pass 4 Test12= 8.11D-15 1.28D-09 XBig12= 6.84D-08 2.47D-05. 11 vectors produced by pass 5 Test12= 8.11D-15 1.28D-09 XBig12= 5.64D-12 2.94D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.28D-09 XBig12= 9.06D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.563 -8.958 139.800 4.936 3.126 69.252 322.987 -37.654 295.439 18.977 3.199 126.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1123.200S Sat Sep 2 16:43:28 2017 -18.82789 -18.81072 -18.80732 -18.78320 -18.76102 -10.05233 -10.03507 -9.99211 -9.98476 -9.96018 -9.93212 -9.92814 -9.92546 -9.92388 -9.92055 -1.02900 -1.01144 -0.98567 -0.95786 -0.93057 -0.79967 -0.72447 -0.71518 -0.68523 -0.65737 -0.60924 -0.58474 -0.55112 -0.53203 -0.48516 -0.46796 -0.45417 -0.44855 -0.43301 -0.42429 -0.41674 -0.41030 -0.40048 -0.39652 -0.39333 -0.37994 -0.37279 -0.36676 -0.35488 -0.34815 -0.33283 -0.32500 -0.30941 -0.29146 -0.27959 -0.27140 -0.24969 -0.23672 -0.23174 -0.21096 -0.08719 -0.07095 -0.04885 0.00330 0.01605 0.04107 0.04920 0.08524 0.09253 0.09550 0.11353 0.12642 0.13508 0.14042 0.14580 0.15343 0.15882 0.16109 0.16725 0.17398 0.18535 0.19845 0.21166 0.21580 0.21805 0.22469 0.24612 0.25431 0.26107 0.26976 0.27458 0.28472 0.29615 0.30019 0.31642 0.33198 0.33692 0.34948 0.36715 0.37039 0.37583 0.37949 0.38733 0.39289 0.40227 0.41490 0.43242 0.43574 0.44376 0.45677 0.46886 0.48912 0.50872 0.51859 0.54827 0.57196 0.60150 0.61310 0.61833 0.63412 0.64489 0.65487 0.67635 0.67934 0.70567 0.73027 0.77700 0.78399 0.80263 0.81552 0.82837 0.83210 0.84092 0.84351 0.85431 0.89548 0.93026 0.95284 0.95768 0.98059 0.99113 1.03166 1.03624 1.04875 1.06752 1.06969 1.10291 1.10874 1.12382 1.14557 1.22006 1.24819 1.27168 1.33785 1.44373 1.58012 1.64055 1.71624 1.72652 1.75968 22.24395 22.35102 22.46485 22.50456 22.54929 22.58380 22.59552 22.63681 22.69868 22.76536 41.46233 41.50536 41.52010 41.54156 41.54678 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 O O O C C C C C C C C C C H H H H H H H H H H -0.313472 -0.260142 -0.443617 -0.255087 -0.188396 0.311606 0.182194 0.276901 -0.445909 -0.308113 -0.326371 0.105849 0.238443 -0.506855 -0.741162 0.286842 0.259645 0.278551 0.227544 0.241773 0.238760 0.245768 0.252685 0.258942 0.383621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O C C C C C C C C C C -0.313472 -0.260142 -0.059996 -0.255087 -0.188396 0.311606 0.182194 0.276901 -0.159067 -0.048468 -0.047820 0.105849 0.238443 0.201222 0.016234 0.00000 -1.25786876e+00 5.88991911e-01 -3.92978199e-01 1.85562912e+02 -8.95756037e+00 1.39800029e+02 4.93635628e+00 3.12579269e+00 6.92520765e+01 -7.8849 -1.0062 -0.0004 0.0007 0.0009 9.3335 18.3082 37.2395 45.4216 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 18.1768 37.2119 45.4085 62.4617 76.4547 93.5865 117.5140 158.1590 210.1276 233.8466 249.8172 281.5968 313.1716 323.0176 358.4317 433.4573 465.3182 512.4237 520.7240 548.7570 554.5959 575.8498 600.7279 642.9845 677.4677 700.8284 738.4297 746.7241 805.0161 842.5996 902.3774 925.3417 971.4487 980.1816 986.2992 1037.3788 1039.1122 1090.3457 1111.7605 1135.1643 1155.3870 1158.7422 1182.9033 1246.7602 1257.6642 1324.1990 1381.2558 1385.9285 1414.7925 1438.9112 1450.7603 1452.5995 1463.6335 1470.7602 1490.7048 1570.5457 1617.6898 1641.7029 1685.2316 2990.3374 3007.9721 3094.9839 3098.9190 3129.3570 3145.2053 3164.8794 3167.1147 3188.2291 3534.7954 3.7681 3.3774 1.7115 6.6712 2.0870 6.7416 5.0972 5.2360 2.5360 1.6667 3.7266 3.7083 4.4404 6.1083 7.3306 4.3880 3.7161 5.4118 3.0241 3.7852 4.0610 2.8408 1.8002 5.2986 5.4244 4.8187 5.4959 4.2016 6.2383 1.4967 5.3757 1.6229 8.7542 1.3448 2.1163 2.1781 1.9754 2.6740 1.2434 1.4754 1.7835 1.6409 2.3835 1.7834 2.2832 2.6075 3.3583 1.5196 3.2501 1.4654 1.0569 1.0487 1.0549 1.0512 2.8390 8.8085 6.7421 8.6168 10.3072 1.0311 1.0372 1.0971 1.1025 1.1047 1.1011 1.0889 1.0924 1.0970 1.0642 0.0007 0.0028 0.0021 0.0153 0.0072 0.0348 0.0415 0.0772 0.0660 0.0537 0.1370 0.1733 0.2566 0.3755 0.5549 0.4857 0.4741 0.8372 0.4831 0.6716 0.7359 0.5550 0.3828 1.2907 1.4668 1.3944 1.7656 1.3803 2.3819 0.6261 2.5791 0.8187 4.8675 0.7613 1.2129 1.3810 1.2567 1.8730 0.9055 1.1201 1.4027 1.2981 1.9650 1.6333 2.1277 2.6938 3.7750 1.7197 3.8329 1.7877 1.3106 1.3037 1.3315 1.3397 3.7170 12.8013 10.3952 13.6832 17.2468 5.4325 5.5291 6.1915 6.2381 6.3736 6.4175 6.4261 6.4559 6.5701 7.8341 2.7803 2.1652 1.2839 4.9506 1.4090 0.9480 6.1764 1.8278 1.2222 1.8409 1.0729 3.8632 6.6021 2.4586 1.1532 12.0062 5.8921 9.2641 24.7717 8.8519 11.4814 80.2091 79.8387 15.6429 5.5523 20.3167 42.2654 11.3919 37.9630 30.2847 152.6410 31.7202 30.5529 0.4972 147.6434 114.5297 84.2345 121.5998 3.0011 56.5691 282.3680 142.1393 18.2848 55.0016 178.9961 177.3633 130.4656 19.7731 27.2544 7.1190 27.1921 13.5883 17.4256 45.9600 87.2396 10.1811 157.6740 272.2618 160.9101 62.4218 1.2295 7.0213 32.0114 22.9404 8.3637 1.4337 3.0803 2.2037 51.6209 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.04 -0.05 -0.09 -0.01 -0.05 0.04 0.02 0.01 0.00 0.04 0.01 -0.06 -0.19 0.26 0.14 0.02 -0.02 -0.04 0.00 -0.03 0.01 0.02 -0.01 -0.02 0.03 -0.01 -0.05 -0.01 -0.02 0.04 0.00 -0.01 0.03 0.03 0.00 -0.03 -0.05 0.07 0.01 0.01 -0.09 0.08 0.07 -0.07 -0.07 0.03 -0.01 -0.09 -0.02 -0.03 0.08 0.00 -0.01 0.05 0.06 -0.11 0.06 -0.01 -0.07 0.07 -0.01 -0.10 0.13 0.18 -0.11 -0.55 -0.15 0.20 0.08 0.28 -0.44 0.18 0.02 0.02 -0.01 -0.01 0.03 0.00 -0.01 0.00 -0.08 0.00 0.01 -0.04 -0.02 -0.02 0.17 -0.02 -0.05 -0.06 0.00 0.01 0.01 0.01 0.02 -0.06 0.00 0.01 -0.01 -0.01 0.00 0.04 0.01 0.03 -0.13 0.01 0.02 -0.11 -0.01 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