Gaussian 09 GINC-KIMIK2133 CBGUSER 000078060 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.0838 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,10,11,1,2,3/E:(2,3)(4,5)/CRV:7.3,8.3,9.1,11.1/rA:23O1OO1CCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23518.inp" -scrdir="/scratch/" chk=000078060.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 23 11 5 6 10 12 7 13 14 8 15 16 9 17 18 9 19 20 21 22 11 1.2219 1.3391 0.9809 1.2143 1.5302 1.5303 1.4998 1.0974 1.5264 1.098 1.0971 1.5263 1.0968 1.0981 1.5257 1.0959 1.097 1.5258 1.097 1.0959 1.0958 1.0969 1.5024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 5 5 5 6 6 10 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 4 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 23 6 10 12 10 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 4 11 11 3 10 10 112.2839 111.4594 109.9286 107.2455 109.9329 109.4918 108.7063 111.6931 110.3665 110.0526 108.7016 109.5444 106.3285 111.6992 110.172 109.9261 109.3604 109.3119 106.2165 111.6495 109.6624 109.4035 109.659 109.4389 106.9097 111.6563 109.3868 109.6621 109.4324 109.6563 106.9296 111.5726 109.667 109.4331 109.6687 109.427 106.9602 124.935 117.8097 117.2547 127.8407 110.0464 122.0534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 23 23 6 6 6 10 10 10 12 12 12 5 5 5 10 10 10 12 12 12 5 5 6 6 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 4 4 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3901 LenP2D= 13868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.64D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00288 0.00595 0.00603 0.00674 0.01931 0.01961 0.02477 0.02991 0.03746 0.03798 0.04012 0.04224 0.04798 0.04833 0.04885 0.04924 0.05131 0.05551 0.05689 0.06051 0.06431 0.07943 0.08114 0.08121 0.08183 0.08200 0.08306 0.08508 0.12053 0.12077 0.13419 0.15294 0.15878 0.16921 0.21108 0.23649 0.24991 0.25806 0.27020 0.27928 0.28359 0.28733 0.29364 0.29666 0.30269 0.32379 0.33679 0.33907 0.33921 0.33992 0.34016 0.34025 0.34030 0.34101 0.34144 0.34154 0.34276 0.35959 0.51517 0.53466 0.92742 0.97144 RFO step: Lambda=-2.05564814D-08. 1 2 0.00058886 0.00000040 0.00000037 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.36845 2.61862 1.88375 2.36804 2.92062 2.96520 2.86990 2.09680 2.92133 2.09227 2.09133 2.92350 2.08994 2.09517 2.92313 2.09176 2.09733 2.92236 2.09617 2.09239 2.09179 2.09693 2.93693 1.91336 1.93591 1.95622 1.92886 1.90161 1.85655 1.88113 1.93903 1.90243 1.91609 1.92046 1.92725 1.85666 1.92714 1.92196 1.90007 1.92014 1.91294 1.88088 1.94687 1.91294 1.91090 1.92231 1.90669 1.86217 1.94873 1.90436 1.90706 1.91027 1.92595 1.86549 1.94011 1.92412 1.90575 1.92091 1.90604 1.86524 2.18089 2.10129 2.00099 2.15437 1.96284 2.16593 -0.01178 3.12024 0.97853 -1.14055 3.11534 3.10835 0.98927 -1.03803 -1.07618 3.08793 1.06063 -0.97639 -3.10029 1.12439 -3.13776 1.02153 -1.03698 1.12188 -1.00202 -3.06052 -0.34028 2.80784 1.80899 -1.32607 -2.46649 0.68164 -0.97372 -3.10737 1.13882 1.13477 -0.99887 -3.03587 -3.10406 1.04549 -0.99151 0.97170 -1.14214 3.10713 3.09668 0.98284 -1.05107 -1.12134 3.04801 1.01409 0.96234 3.09738 -1.14164 3.09058 -1.05756 0.98660 -1.15266 0.98238 3.02655 -0.96802 -3.10492 1.13579 1.14238 -0.99452 -3.03700 -3.09258 1.05370 -0.98878 -0.20428 2.92768 2.93110 -0.22013 0.00004 0.00004 -0.00001 -0.00007 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00013 -0.00002 -0.00008 -0.00010 0.00030 -0.00011 -0.00006 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00016 -0.00005 -0.00008 0.00021 0.00003 -0.00044 -0.00003 0.00029 0.00004 0.00007 -0.00001 0.00000 -0.00005 -0.00005 0.00003 -0.00002 -0.00007 0.00001 0.00008 -0.00002 0.00001 -0.00002 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00010 0.00008 0.00002 -0.00005 0.00000 0.00005 -0.00003 -0.00015 -0.00002 -0.00009 -0.00006 -0.00050 -0.00056 -0.00054 0.00004 -0.00003 0.00000 0.00004 0.00002 0.00010 0.00013 0.00011 0.00019 0.00002 0.00000 0.00008 -0.00077 -0.00067 -0.00104 -0.00094 -0.00114 -0.00104 -0.00007 -0.00006 -0.00004 0.00003 0.00005 0.00006 -0.00006 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00040 -0.00052 -0.00050 -0.00062 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00004 0.00001 0.00004 -0.00001 0.00005 -0.00003 -0.00002 -0.00004 0.00000 0.00003 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00006 -0.00004 0.00005 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00007 0.00003 -0.00002 -0.00003 -0.00004 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00004 -0.00002 -0.00001 -0.00003 0.00009 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00004 -0.00003 -0.00005 0.00007 0.00004 0.00008 0.00007 0.00005 0.00008 0.00014 0.00012 0.00015 -0.00024 -0.00024 -0.00021 -0.00021 -0.00027 -0.00026 0.00003 0.00003 0.00003 0.00005 0.00005 0.00006 0.00002 0.00002 0.00002 -0.00011 -0.00013 -0.00013 -0.00015 -0.00018 -0.00017 -0.00008 -0.00010 -0.00010 -0.00008 -0.00007 -0.00007 -0.00009 -0.00008 -0.00008 -0.00007 -0.00007 -0.00006 0.00011 0.00009 0.00009 0.00016 0.00015 0.00015 0.00011 0.00009 0.00010 -0.00004 0.00008 -0.00004 0.00008 0.00007 0.00014 -0.00002 -0.00010 -0.00010 0.00028 -0.00011 -0.00006 0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00012 -0.00004 -0.00003 0.00019 0.00008 -0.00046 -0.00005 0.00025 0.00004 0.00010 0.00001 -0.00003 -0.00007 -0.00005 0.00002 -0.00008 -0.00011 0.00006 0.00011 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00013 0.00008 0.00005 -0.00001 -0.00002 0.00004 -0.00006 -0.00006 -0.00003 -0.00008 -0.00008 -0.00051 -0.00056 -0.00056 0.00000 -0.00005 -0.00005 0.00010 0.00007 0.00018 0.00020 0.00016 0.00028 0.00016 0.00012 0.00024 -0.00101 -0.00091 -0.00125 -0.00115 -0.00141 -0.00131 -0.00004 -0.00003 -0.00001 0.00009 0.00010 0.00012 -0.00004 -0.00002 -0.00001 -0.00014 -0.00017 -0.00015 -0.00018 -0.00022 -0.00020 -0.00008 -0.00012 -0.00010 -0.00005 -0.00004 -0.00005 -0.00008 -0.00007 -0.00009 -0.00009 -0.00008 -0.00010 0.00009 0.00008 0.00011 0.00015 0.00014 0.00017 0.00011 0.00009 0.00012 -0.00044 -0.00044 -0.00054 -0.00054 2.36852 2.61876 1.88373 2.36795 2.92051 2.96548 2.86978 2.09674 2.92133 2.09227 2.09136 2.92346 2.08996 2.09515 2.92312 2.09176 2.09733 2.92236 2.09617 2.09239 2.09179 2.09692 2.93681 1.91332 1.93588 1.95641 1.92895 1.90115 1.85651 1.88139 1.93908 1.90253 1.91610 1.92043 1.92718 1.85661 1.92716 1.92189 1.89996 1.92020 1.91305 1.88088 1.94689 1.91290 1.91092 1.92230 1.90669 1.86216 1.94878 1.90438 1.90704 1.91025 1.92592 1.86547 1.94014 1.92413 1.90575 1.92090 1.90603 1.86523 2.18076 2.10137 2.00104 2.15436 1.96282 2.16597 -0.01185 3.12018 0.97850 -1.14063 3.11526 3.10783 0.98870 -1.03859 -1.07618 3.08787 1.06058 -0.97629 -3.10022 1.12457 -3.13756 1.02169 -1.03670 1.12204 -1.00189 -3.06029 -0.34129 2.80694 1.80774 -1.32721 -2.46790 0.68033 -0.97377 -3.10739 1.13881 1.13485 -0.99877 -3.03576 -3.10410 1.04546 -0.99152 0.97156 -1.14231 3.10698 3.09650 0.98263 -1.05127 -1.12143 3.04789 1.01399 0.96230 3.09734 -1.14169 3.09050 -1.05763 0.98652 -1.15275 0.98230 3.02645 -0.96792 -3.10484 1.13589 1.14253 -0.99438 -3.03684 -3.09248 1.05380 -0.98866 -0.20472 2.92723 2.93056 -0.22067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000010 0.003802 0.000589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.600894e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 23 11 5 6 10 12 7 13 14 8 15 16 9 17 18 9 19 20 21 22 11 1.2533 1.3857 0.9968 1.2531 1.5455 1.5691 1.5187 1.1096 1.5459 1.1072 1.1067 1.547 1.1059 1.1087 1.5469 1.1069 1.1099 1.5464 1.1092 1.1072 1.1069 1.1096 1.5542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 5 5 5 6 6 10 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 4 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 23 6 10 12 10 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 4 11 11 3 10 10 109.6272 110.9194 112.0832 110.5156 108.9545 106.3727 107.781 111.0985 109.0013 109.7838 110.0343 110.423 106.3789 110.4169 110.1204 108.8659 110.016 109.6034 107.7664 111.5475 109.6032 109.4866 110.14 109.2452 106.6945 111.6541 109.1116 109.2667 109.4502 110.3487 106.8845 111.1603 110.2442 109.1914 110.0601 109.2081 106.8705 124.9555 120.395 114.6484 123.4363 112.4624 124.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 23 23 6 6 6 10 10 10 12 12 12 5 5 5 10 10 10 12 12 12 5 5 6 6 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 4 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 3 10 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 11 1 11 1 11 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 2 3 2 -0.6752 178.7768 56.0658 -65.3486 178.4958 178.0951 56.6807 -59.4748 -61.6605 176.9251 60.7695 -55.9431 -177.6336 64.4226 -179.7804 58.5291 -59.4147 64.2792 -57.4113 -175.3551 -19.4968 160.8777 103.6476 -75.978 -141.3196 39.0549 -55.7902 -178.0389 65.2497 65.0174 -57.2313 -173.9426 -177.8494 59.9019 -56.8094 55.6743 -65.4395 178.0256 177.4266 56.3127 -60.2222 -64.2482 174.638 58.1031 55.1381 177.4669 -65.411 177.0774 -60.5938 56.5283 -66.0425 56.2863 173.4084 -55.4634 -177.8987 65.0758 65.4535 -56.9819 -174.0073 -177.192 60.3726 -56.6528 -11.7043 167.7434 167.9399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0838 AuxInfo=1/0/N:9,7,8,5,6,4,10,11,1,2,3/E:(2,3)(4,5)/CRV:7.3,8.3,9.1,11.1/rA:23O1OO1CCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.537686 0.000000 3.439660 2.294012 0.000000 2.416855 3.705041 2.850525 0.000000 2.830764 4.753150 4.244557 1.530227 0.000000 3.250927 4.434387 3.431372 1.530282 2.529174 0.000000 4.311309 6.129358 5.222642 2.529454 1.526378 2.951588 0.000000 4.597403 5.886199 4.587984 2.529536 2.951582 1.526311 2.523405 0.000000 4.823720 6.591646 5.559246 2.955021 2.525067 2.525152 1.525713 1.525761 0.000000 1.221916 2.330144 2.380787 1.499756 2.480995 2.481105 3.844372 3.844439 4.319157 0.000000 2.337377 1.339052 1.214274 2.563261 3.803937 3.330466 5.042881 4.696919 5.469721 1.502425 0.000000 3.219772 3.915157 2.503295 1.097449 2.131134 2.160300 2.783333 2.805856 3.348034 2.123537 2.635137 0.000000 2.586640 4.913528 4.836542 2.171817 1.098032 2.838179 2.147159 3.382806 2.816100 2.694731 4.177121 3.050902 0.000000 2.997025 4.749050 4.392314 2.167108 1.097058 3.478603 2.157254 3.940332 3.469865 2.743507 3.911814 2.436454 1.756857 0.000000 3.654757 4.194481 2.945053 2.168469 3.479230 1.096787 3.939482 2.154642 3.468166 2.746620 3.093155 2.480486 3.842212 4.309558 0.000000 3.059300 4.571567 4.078990 2.166323 2.835875 1.098094 3.386097 2.154994 2.824243 2.684220 3.708404 3.068633 2.705645 3.837363 1.755403 0.000000 4.885447 6.908725 6.199600 3.474172 2.157886 3.938291 1.095886 3.468378 2.157258 4.631250 5.918116 3.780992 2.436847 2.497761 4.972078 4.193971 0.000000 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-0.42876 0.00567 0.04912 -0.05753 0.00653 -0.02668 -0.00143 0.00848 -0.00414 -0.01034 0.00391 -0.01685 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13251 0.85913 0.98179 0.84165 1.35883 1.05516 0.96747 0.40987 0.23344 0.27660 1.13230 0.85938 0.95714 0.86558 1.00696 1.22648 1.24220 0.18045 0.41885 0.46584 1.13248 0.85918 0.97622 0.83661 1.31035 1.06700 1.02211 0.43693 0.23164 0.31388 1.17421 0.81407 0.72638 0.56309 0.86451 0.90054 0.90939 0.01590 0.01996 0.12433 1.17423 0.81421 0.72195 0.62460 0.86921 0.88289 0.93242 0.07378 0.13020 0.23033 1.17425 0.81419 0.72486 0.62717 0.88561 0.90571 0.88880 0.10983 0.17488 0.15572 1.17425 0.81423 0.72362 0.60619 0.87683 0.90703 0.89627 0.09620 0.15941 0.15854 1.17425 0.81424 0.72484 0.60973 0.86233 0.89261 0.92437 0.06547 0.13607 0.20151 1.17425 0.81427 0.72472 0.60379 0.90199 0.87775 0.89993 0.15154 0.09039 0.15678 1.17457 0.81367 0.79737 0.37704 0.95015 0.81511 0.73168 0.10723 0.06843 0.13359 1.17451 0.81382 0.81067 0.20388 0.86995 0.85958 0.77222 0.11582 0.13168 0.15684 0.51447 0.22129 0.51486 0.25451 0.51896 0.26828 0.51863 0.25190 0.51659 0.26165 0.51939 0.27119 0.51914 0.28092 0.51822 0.27737 0.51901 0.27092 0.51993 0.27233 0.51823 0.28219 0.47795 0.13567 -0.3523 -1.2580 0.6042 1.4394 -54.4158 -72.0268 -66.3662 -3.5772 1.6815 5.4622 9.8538 -7.7572 -2.0966 -3.5772 1.6815 5.4622 92.0159 2.8759 -0.7880 -5.5137 -14.4634 4.5444 4.3503 0.7918 -0.2974 10.3830 -1539.3098 -473.9920 -228.6599 -65.8975 20.2335 2.6773 3.4437 4.1260 -8.5717 -413.9583 -364.2160 -119.0397 16.7010 -2.4396 4.4779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:9,7,8,5,6,4,10,11,1,2,3/E:(2,3)(4,5)/CRV:7.3,8.3,9.1,11.1/rA:23O1OO1CCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.735599 0.000000 3.576972 2.324674 0.000000 2.461366 3.792657 2.922139 0.000000 2.876234 4.983257 4.381494 1.545524 0.000000 3.394095 4.322463 3.382901 1.569117 2.565650 0.000000 4.394536 6.307407 5.295612 2.549228 1.545900 2.992638 0.000000 4.746937 5.800323 4.504445 2.559129 2.986783 1.547048 2.551718 0.000000 4.979530 6.643270 5.562387 2.991193 2.557160 2.559389 1.546854 1.546446 0.000000 1.253331 2.445672 2.483821 1.518683 2.541630 2.513285 3.906704 3.886001 4.391072 0.000000 2.440766 1.385714 1.253114 2.586601 3.926819 3.216454 5.118529 4.595975 5.465334 1.554159 0.000000 3.240344 4.013792 2.540269 1.109577 2.195861 2.162139 2.818078 2.785632 3.365813 2.136995 2.659357 0.000000 2.677680 5.122237 4.959469 2.174574 1.107180 2.836665 2.188236 3.401386 2.846838 2.755572 4.279764 3.100798 0.000000 2.941170 5.090225 4.597558 2.184318 1.106685 3.526537 2.192838 3.992298 3.518352 2.789540 4.112887 2.537482 1.772466 0.000000 3.771468 3.934433 2.812126 2.208881 3.523526 1.105948 3.992507 2.188089 3.515823 2.748012 2.877774 2.477696 3.843281 4.366141 0.000000 3.252966 4.469756 4.080116 2.194643 2.832801 1.108715 3.396294 2.184846 2.837382 2.736989 3.625097 3.078948 2.653614 3.839696 1.789044 0.000000 4.980975 7.154914 6.307949 3.505798 2.182492 3.993409 1.106911 3.512083 2.190229 4.715222 6.039126 3.832404 2.503883 2.526691 5.037848 4.216313 0.000000 4.910425 6.514740 5.176805 2.832624 2.183183 3.414694 1.109860 2.838307 2.180893 4.239947 5.228865 2.649159 3.100035 2.506575 4.235457 4.086513 1.778446 0.000000 5.233106 5.989543 4.310112 2.831888 3.400702 2.178874 2.836011 1.109247 2.182734 4.209329 4.681332 2.602024 4.082774 4.229124 2.491713 3.094785 3.847155 2.672091 0.000000 5.505920 6.379869 5.151457 3.518214 3.990006 2.179399 3.514204 1.107243 2.192788 4.685901 5.272156 3.790774 4.226188 5.038681 2.518317 2.499620 4.356502 3.848882 1.780411 0.000000 6.068395 7.667959 6.412105 3.992131 3.516802 3.517337 2.191573 2.188856 1.106925 5.443414 6.444087 4.183262 3.857517 4.359658 4.353445 3.846307 2.537606 2.497746 2.501838 2.536343 0.000000 4.951395 6.824318 6.083156 3.409971 2.838849 2.838633 2.180038 2.179898 1.109650 4.590824 5.792024 4.057982 2.680041 3.846868 3.845920 2.666316 2.496725 3.092684 3.094275 2.500780 1.780319 0.000000 3.722517 0.996838 2.413421 4.532061 5.821868 4.964244 7.070386 6.384273 7.358439 3.316180 1.960067 4.578826 6.043826 5.920980 4.397719 5.203705 7.968740 7.179081 6.459240 6.908441 8.340178 7.608312 0.000000 2.2019054 0.6332440 0.5534918 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3895 LenP2D= 13812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.76D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -536.716810154922 -536.822039275083 -0.105229120161 -536.947511723022 -0.125472447940 -536.283838927923 0.663672795100 -536.959758323021 -0.675919395098 -537.033172195819 -0.073413872797 -537.036427315910 -0.003255120092 -537.036473250175 -0.000045934265 -537.036479302241 -0.000006052065 -537.036596105935 -0.000116803694 -537.036596120558 -0.000000014623 -537.036596200873 -0.000000080314 -537.036596256541 -0.000000055669 -537.036596270850 -0.000000014309 -537.036596271686 -0.000000000836 -537.036596271784 -0.000000000099 -537.036596271793 -0.000000000009 -537.036596272 17 5.353425696628e+02 -2.528863218827e+03 8.199710079644e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38619762e-01 -4.94946118e-01 2.37709789e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000144675 0.045827945 -0.030321976 0.028731482 0.012689451 -0.008937723 0.004072259 -0.053977778 0.032953520 -0.001256530 0.008649106 0.009177784 -0.005057516 0.007750652 -0.002047067 0.001615853 -0.009938910 -0.007620501 -0.001104893 0.000993912 0.002277756 -0.001873534 -0.001885705 -0.000083481 -0.004876731 -0.000666188 0.000607383 -0.010817702 -0.016389578 0.016380204 -0.018348130 0.021198615 -0.016803719 0.001921455 -0.008176532 0.003269286 0.002385276 0.002432770 -0.005502536 0.003640296 0.003708211 0.004233901 0.004535812 -0.005354405 0.000028024 0.000027914 0.005447028 -0.005254129 -0.003765838 0.005920359 0.001736151 -0.000900548 -0.003922128 0.007413873 0.000151792 -0.004463345 0.006447735 -0.001699040 -0.005109794 -0.005074357 -0.007310264 -0.001866343 0.000970164 -0.000854105 0.003996522 -0.006943587 0.010638016 -0.006863865 0.003093295 0.053977778 0.012672219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -537.049301169985 -537.049360783329 -0.000059613343 -537.049360776062 0.000000007267 -537.049361062983 -0.000000286921 -537.049479733243 -0.000118670260 -537.049479874198 -0.000000140955 -537.049479837730 0.000000036468 -537.049479885549 -0.000000047819 -537.049479894010 -0.000000008461 -537.049479894043 -0.000000000033 -537.049479894057 -0.000000000014 -537.049479894063 -0.000000000006 -537.049479894 12 5.344801724320e+02 -2.506055656394e+03 8.090826740259e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 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 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 -18.831598 -18.792296 -18.784906 -10.056306 -10.013449 -9.920028 -9.907915 -9.898292 -9.895675 -9.894289 -9.893712 -1.041163 -0.978427 -0.959863 -0.764788 -0.697614 -0.674938 -0.643628 -0.579462 -0.553712 -0.519854 -0.494548 -0.452110 -0.434391 -0.427404 -0.424661 -0.396478 -0.394083 -0.389774 -0.364379 -0.355909 -0.346398 -0.338729 -0.326968 -0.308721 -0.304385 -0.296760 -0.281189 -0.279106 -0.271323 -0.265360 -0.215265 -0.129698 -0.017202 0.021590 0.086953 0.092183 0.100337 0.108564 0.111443 0.117316 0.129227 0.140703 0.161113 0.166926 0.175762 0.183049 0.185736 0.190058 0.197664 0.205024 0.208563 0.214452 0.225827 0.237383 0.257368 0.267569 0.281689 0.295401 0.305677 0.309894 0.325651 0.330494 0.346862 0.356630 0.367108 0.368997 0.384569 0.407561 0.430005 0.440745 0.448896 0.469903 0.481581 0.492833 0.505455 0.513419 0.526725 0.572769 0.587522 0.639135 0.670445 0.682037 0.700972 0.728903 0.739311 0.759249 0.808920 0.831190 0.837747 0.862040 0.882175 0.920354 0.954690 0.964354 0.987714 1.003406 1.036417 1.063323 1.071347 1.108123 1.108919 1.162763 1.175426 1.185592 1.206992 1.221422 1.350253 1.404689 1.454295 1.573334 1.640233 1.702064 22.348201 22.479334 22.534255 22.592751 22.616571 22.659981 22.669396 22.689601 41.439017 41.503318 41.520154 29.115716 29.116898 29.116542 15.956168 15.954925 15.956676 15.957931 15.958322 15.957646 15.958369 15.958411 2.510139 2.688172 2.855526 1.349743 1.518360 1.403364 1.783516 1.625916 1.376950 1.574010 1.238728 1.420018 2.503468 1.230120 1.536145 1.352691 1.164270 1.547734 1.601335 2.085321 1.560102 1.168209 1.614301 1.292178 1.168244 2.358989 1.184144 1.759339 1.800673 1.523396 2.437382 2.239679 2.345494 1.603349 1.143102 1.100765 1.164255 1.119259 1.154706 1.290080 2.213580 1.050978 1.450323 1.490882 1.505542 1.588284 1.425748 1.520493 1.537276 1.241010 1.276859 1.388994 1.157825 1.670462 1.751092 1.499069 1.597221 1.401367 1.667440 1.906896 1.574161 1.459973 1.436951 1.405828 1.760637 1.377363 2.076118 1.739372 2.268913 2.715368 2.538817 2.319078 2.388004 2.404251 2.417691 2.828699 2.687773 1.937090 2.600618 2.518443 2.220551 1.981329 2.020941 2.367521 2.744496 1.971850 2.616600 2.676562 2.647975 2.996512 2.832220 2.995325 3.016051 3.068127 2.961833 2.847823 3.032252 2.844286 2.888324 2.578218 2.647634 2.720835 2.751938 2.700079 2.695615 2.685396 2.657741 2.921247 2.922005 4.861512 5.108985 5.180954 57.416525 57.405328 57.402890 57.412800 57.406992 57.367052 57.382543 57.388003 105.853897 105.844093 105.842196 5.344801724320D+02 PT1031.300S 2017-06-13T14:46:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C H H H H H H H H H H H H -0.116432 -0.355175 -0.186392 -0.112373 -0.453823 -0.461015 -0.412571 -0.405422 -0.395419 0.031153 0.091045 0.264240 0.230627 0.212758 0.229475 0.221767 0.209421 0.199946 0.204415 0.210068 0.207738 0.199585 0.386384 0.00000 -9.92003 -9.90792 -9.89829 -9.89567 -9.89429 -9.89371 -1.04116 -0.97843 -0.95986 -0.76479 -0.69761 -0.67494 -0.64363 -0.57946 -0.55371 -0.51985 -0.49455 -0.45211 -0.43439 -0.42740 -0.42466 -0.39648 -0.39408 -0.38977 -0.36438 -0.35591 -0.34640 -0.33873 -0.32697 -0.30872 -0.30438 -0.29676 -0.28119 -0.27911 -0.27132 -0.26536 -0.21527 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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 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 -18.83160 -18.79230 -18.78491 -10.05631 -10.01345 -9.92003 -9.90792 -9.89829 -9.89567 -9.89429 -9.89371 -1.04116 -0.97843 -0.95986 -0.76479 -0.69761 -0.67494 -0.64363 -0.57946 -0.55371 -0.51985 -0.49455 -0.45211 -0.43439 -0.42740 -0.42466 -0.39648 -0.39408 -0.38977 -0.36438 -0.35591 -0.34640 -0.33873 -0.32697 -0.30872 -0.30438 -0.29676 -0.28119 -0.27911 -0.27132 -0.26536 -0.21527 -0.12970 -0.01720 0.02159 0.08695 0.09218 0.10034 0.10856 0.11144 0.11732 0.12923 0.14070 0.16111 0.16693 0.17576 0.18305 0.18574 0.19006 0.19766 0.20502 0.20856 0.21445 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13258 0.85907 0.98507 0.85864 1.34197 1.06738 0.94316 0.41107 0.23126 0.30457 1.13238 0.85932 0.95924 0.88663 1.00854 1.20369 1.22751 0.21915 0.41274 0.46385 1.13256 0.85912 0.97954 0.85546 1.28870 1.05423 1.02368 0.44475 0.25108 0.32324 1.17429 0.81408 0.72452 0.58738 0.84976 0.89355 0.89599 0.01202 0.01940 0.13675 1.17428 0.81423 0.72160 0.63890 0.85820 0.87757 0.92752 0.07343 0.12808 0.22041 1.17432 0.81420 0.72377 0.64539 0.88092 0.89023 0.87590 0.11850 0.16143 0.15518 1.17430 0.81425 0.72212 0.62659 0.87032 0.89622 0.88816 0.10599 0.14603 0.15734 1.17430 0.81426 0.72371 0.62745 0.85064 0.88458 0.91796 0.06238 0.14104 0.19872 1.17430 0.81429 0.72345 0.62157 0.89287 0.86868 0.89208 0.14843 0.09404 0.15603 1.17468 0.81371 0.79469 0.41620 0.92489 0.82567 0.69405 0.09116 0.05090 0.15013 1.17469 0.81381 0.80971 0.28796 0.82909 0.84549 0.74913 0.11042 0.13768 0.14260 0.50753 0.23510 0.51093 0.26959 0.51368 0.27383 0.51464 0.25720 0.51227 0.27536 0.51464 0.28045 0.51346 0.29106 0.51289 0.28714 0.51412 0.27851 0.51498 0.28141 0.51297 0.29320 0.47141 0.14293 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 O O O C C C C C C C C H H H H H H H H H H H H -0.134773 -0.373043 -0.212355 -0.107720 -0.434221 -0.439847 -0.401321 -0.395023 -0.385729 0.063921 0.099421 0.257374 0.219471 0.212487 0.228157 0.212372 0.204914 0.195478 0.199972 0.207368 0.203612 0.193825 0.385660 0.00000 -3.74787574e-01 -6.50651929e-01 8.75954216e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9526 -1.6538 0.2226 1.9215 -56.9257 -72.2627 -66.4175 -5.4479 0.8295 5.1638 8.2762 -7.0607 -1.2155 -5.4479 0.8295 5.1638 77.2769 -3.4553 -4.0462 -4.2387 -23.3119 1.5702 3.2032 1.5223 -2.0549 10.6361 -1621.8109 -528.1532 -222.0419 -86.8036 18.1884 11.1036 1.8824 13.3626 -13.4922 -412.5667 -370.9042 -123.5920 18.8759 -0.7429 10.7410 0 -537.0494799 7.206E-9 2.379E-5 6.1531856,-5.249486,-0.9036995,-4.0503456,0.6166942,3.8391872 C01 [X(C8H12O3)] -0.3747876 -0.6506519 0.0875954 @ -0.000006253 0.000035799 -0.000012415 0.000038763 0.000002840 -0.000025309 0.000010074 0.000049814 -0.000043702 0.000017851 0.000077061 0.000051736 0.000018064 -0.000036351 -0.000004548 -0.000023358 -0.000033207 -0.000042353 -0.000001998 0.000000493 0.000004567 0.000009078 0.000013945 0.000003519 0.000001416 0.000002635 0.000004992 0.000006664 -0.000074114 -0.000002921 -0.000056009 -0.000062412 0.000053429 -0.000005057 -0.000009012 -0.000010417 -0.000003580 0.000009472 0.000009563 0.000002833 0.000003982 0.000008179 0.000003837 0.000002447 -0.000001396 0.000003831 0.000006855 0.000003603 0.000004824 0.000001138 0.000007755 0.000001466 -0.000001689 0.000003611 -0.000004123 -0.000000922 -0.000005175 -0.000005714 0.000005093 -0.000005117 -0.000002980 0.000001275 0.000005218 -0.000003043 0.000003783 0.000008023 -0.000006587 0.000001073 -0.000010840 144.0838 AuxInfo=1/0/N:9,7,8,5,6,4,10,11,1,2,3/E:(2,3)(4,5)/CRV:7.3,8.3,9.1,11.1/rA:23O1OO1CCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000078060 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,10,11,1,2,3/E:(2,3)(4,5)/CRV:7.3,8.3,9.1,11.1/rA:23O1OO1CCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16891.inp" -scrdir="/scratch/" chk=000078060-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 000078060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000337 0.000093 0.126777 0.032219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.415116e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 625.4433321844 134 312 134 42 42 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 23 23 23 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 0 144.0838 AuxInfo=1/0/N:9,7,8,5,6,4,10,11,1,2,3/E:(2,3)(4,5)/CRV:7.3,8.3,9.1,11.1/rA:23O1OO1CCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.735599 0.000000 3.576973 2.324674 0.000000 2.461365 3.792656 2.922139 0.000000 2.876234 4.983257 4.381493 1.545524 0.000000 3.394094 4.322462 3.382901 1.569117 2.565650 0.000000 4.394536 6.307407 5.295613 2.549229 1.545901 2.992639 0.000000 4.746937 5.800323 4.504445 2.559130 2.986784 1.547048 2.551718 0.000000 4.979530 6.643270 5.562387 2.991194 2.557160 2.559389 1.546853 1.546446 0.000000 1.253331 2.445672 2.483822 1.518682 2.541630 2.513284 3.906704 3.886000 4.391072 0.000000 2.440765 1.385714 1.253114 2.586601 3.926818 3.216453 5.118529 4.595974 5.465334 1.554158 0.000000 3.240345 4.013792 2.540270 1.109577 2.195861 2.162139 2.818079 2.785632 3.365813 2.136995 2.659357 0.000000 2.677679 5.122236 4.959469 2.174574 1.107180 2.836664 2.188236 3.401386 2.846838 2.755572 4.279764 3.100798 0.000000 2.941171 5.090225 4.597558 2.184318 1.106685 3.526537 2.192838 3.992298 3.518351 2.789540 4.112888 2.537482 1.772466 0.000000 3.771468 3.934433 2.812126 2.208881 3.523526 1.105948 3.992507 2.188089 3.515824 2.748012 2.877773 2.477697 3.843281 4.366141 0.000000 3.252965 4.469756 4.080117 2.194643 2.832801 1.108715 3.396294 2.184846 2.837382 2.736989 3.625097 3.078948 2.653614 3.839696 1.789044 0.000000 4.980975 7.154914 6.307949 3.505799 2.182492 3.993409 1.106911 3.512084 2.190229 4.715222 6.039126 3.832404 2.503883 2.526691 5.037848 4.216313 0.000000 4.910425 6.514740 5.176805 2.832624 2.183182 3.414694 1.109860 2.838307 2.180893 4.239946 5.228865 2.649158 3.100035 2.506574 4.235457 4.086513 1.778446 0.000000 5.233105 5.989542 4.310112 2.831888 3.400702 2.178875 2.836011 1.109247 2.182734 4.209329 4.681332 2.602024 4.082773 4.229124 2.491713 3.094785 3.847155 2.672092 0.000000 5.505920 6.379868 5.151456 3.518214 3.990006 2.179399 3.514204 1.107242 2.192788 4.685900 5.272156 3.790774 4.226187 5.038681 2.518317 2.499620 4.356503 3.848883 1.780411 0.000000 6.068394 7.667959 6.412105 3.992132 3.516802 3.517338 2.191573 2.188856 1.106925 5.443414 6.444086 4.183262 3.857517 4.359658 4.353445 3.846306 2.537606 2.497747 2.501838 2.536343 0.000000 4.951394 6.824317 6.083156 3.409971 2.838849 2.838633 2.180038 2.179898 1.109650 4.590823 5.792024 4.057982 2.680041 3.846867 3.845921 2.666315 2.496726 3.092684 3.094275 2.500780 1.780319 0.000000 3.722517 0.996838 2.413421 4.532061 5.821868 4.964244 7.070387 6.384273 7.358439 3.316181 1.960068 4.578827 6.043827 5.920981 4.397720 5.203706 7.968740 7.179081 6.459241 6.908441 8.340178 7.608313 0.000000 C8H12O3 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 0 144.0838 AuxInfo=1/0/N:9,7,8,5,6,4,10,11,1,2,3/E:(2,3)(4,5)/CRV:7.3,8.3,9.1,11.1/rA:23O1OO1CCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.2019054 0.6332441 0.5534919 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= 4095 NPrTT= 20770 LenC2= 3895 LenP2D= 13812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.76D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -536.728888130510 -536.823357831285 -0.094469700775 -536.928367423902 -0.105009592617 -536.096601639473 0.831765784428 -536.959918557990 -0.863316918516 -537.044740351238 -0.084821793249 -537.049032511957 -0.004292160719 -537.049256493202 -0.000223981245 -537.049262448582 -0.000005955380 -537.049499185122 -0.000236736540 -537.049499392344 -0.000000207222 -537.049499376555 0.000000015789 -537.049499461464 -0.000000084910 -537.049499486604 -0.000000025140 -537.049499487264 -0.000000000660 -537.049499487527 -0.000000000263 -537.049499487542 -0.000000000015 -537.049499487541 0.000000000000 -537.049499488 18 5.344800567554e+02 -2.506055533024e+03 8.090826445964e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147457. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.37D-15 1.39D-09 XBig12= 1.25D+02 3.82D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.37D-15 1.39D-09 XBig12= 3.09D+01 1.18D+00. 69 vectors produced by pass 2 Test12= 5.37D-15 1.39D-09 XBig12= 9.96D-02 5.97D-02. 69 vectors produced by pass 3 Test12= 5.37D-15 1.39D-09 XBig12= 6.59D-05 8.19D-04. 38 vectors produced by pass 4 Test12= 5.37D-15 1.39D-09 XBig12= 7.46D-09 9.36D-06. 4 vectors produced by pass 5 Test12= 5.37D-15 1.39D-09 XBig12= 6.58D-13 8.77D-08. 1 vectors produced by pass 6 Test12= 5.37D-15 1.39D-09 XBig12= 3.03D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.012 2.022 90.086 -3.254 -4.940 73.183 154.291 15.642 176.505 -12.779 -35.448 138.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT777.100S 2017-06-13T14:50:14.000+02:00 -18.83160 -18.79229 -18.78491 -10.05630 -10.01345 -9.92003 -9.90792 -9.89829 -9.89568 -9.89429 -9.89371 -1.04116 -0.97843 -0.95986 -0.76479 -0.69761 -0.67494 -0.64363 -0.57946 -0.55371 -0.51986 -0.49455 -0.45211 -0.43439 -0.42741 -0.42466 -0.39648 -0.39408 -0.38978 -0.36438 -0.35591 -0.34640 -0.33873 -0.32697 -0.30872 -0.30438 -0.29676 -0.28119 -0.27911 -0.27132 -0.26536 -0.21527 -0.12970 -0.01720 0.02159 0.08695 0.09218 0.10033 0.10856 0.11144 0.11732 0.12923 0.14070 0.16111 0.16692 0.17576 0.18305 0.18574 0.19006 0.19767 0.20502 0.20856 0.21445 0.22582 0.23738 0.25737 0.26757 0.28169 0.29540 0.30568 0.30989 0.32566 0.33049 0.34684 0.35661 0.36710 0.36900 0.38457 0.40755 0.43001 0.44075 0.44890 0.46989 0.48158 0.49282 0.50545 0.51342 0.52672 0.57278 0.58753 0.63914 0.67045 0.68204 0.70097 0.72890 0.73931 0.75924 0.80893 0.83118 0.83776 0.86203 0.88217 0.92034 0.95468 0.96436 0.98772 1.00340 1.03642 1.06332 1.07132 1.10812 1.10892 1.16276 1.17543 1.18559 1.20696 1.22142 1.35025 1.40469 1.45431 1.57333 1.64023 1.70206 22.34820 22.47933 22.53425 22.59275 22.61657 22.65998 22.66939 22.68960 41.43902 41.50332 41.52016 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 O O O C C C C C C C C H H H H H H H H H H H H -0.134755 -0.373050 -0.212360 -0.107576 -0.434177 -0.440099 -0.401585 -0.394935 -0.385567 0.063930 0.099420 0.257334 0.219481 0.212479 0.228182 0.212429 0.204955 0.195537 0.199954 0.207348 0.203597 0.193802 0.385655 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.134755 0.012605 -0.212360 0.149758 -0.002217 0.000512 -0.001093 0.012368 0.011832 0.063930 0.099420 0.00000 -3.58322298e-01 -6.55566128e-01 1.15370817e-01 1.10011749e+02 2.02203494e+00 9.00863848e+01 -3.25365520e+00 -4.94029938e+00 7.31831448e+01 -19.4215 0.0006 0.0010 0.0011 6.4953 11.9299 24.1148 48.1180 93.0387 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 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 23.8571 47.9393 92.9780 135.0484 212.4690 228.1999 273.9025 305.8337 352.5507 402.6513 423.5257 438.9809 486.3771 531.4277 618.0446 639.1592 732.9257 784.2528 789.5688 807.0261 855.8213 880.8088 892.9388 919.3460 966.0488 1024.0025 1047.0063 1053.4047 1074.9349 1098.9618 1113.0161 1141.4608 1181.9477 1235.8865 1252.4166 1261.8767 1282.0754 1296.0399 1313.9111 1320.0087 1336.8474 1341.9953 1348.3843 1361.1760 1459.9740 1461.8985 1462.6820 1470.4971 1476.7841 1619.1918 1627.8454 2968.5235 2970.3014 2972.2426 2976.3591 2985.5040 2991.1229 3030.8847 3031.8426 3040.2696 3048.0472 3055.0890 3500.4406 8.6049 4.8394 3.5269 4.6398 2.6764 2.2108 4.9531 3.4414 2.4173 3.8765 3.0112 3.2572 2.0333 3.3112 3.8220 1.3423 4.9439 1.9729 1.7970 4.4982 2.3923 1.8173 1.5233 2.0148 3.0959 2.6752 1.9617 1.2187 1.4739 2.0686 2.3390 2.1027 1.4920 1.3655 1.3350 1.2440 1.2423 1.4789 1.5047 1.5943 1.3678 1.4736 1.5501 1.6275 1.0846 1.0872 1.0890 1.0813 1.0948 9.9828 11.2508 1.0641 1.0607 1.0631 1.0665 1.0723 1.0658 1.0982 1.0949 1.1020 1.1030 1.1029 1.0642 0.0029 0.0066 0.0180 0.0499 0.0712 0.0678 0.2189 0.1897 0.1770 0.3703 0.3182 0.3698 0.2834 0.5510 0.8602 0.3231 1.5647 0.7149 0.6600 1.7261 1.0324 0.8307 0.7156 1.0033 1.7023 1.6528 1.2670 0.7968 1.0034 1.4719 1.7072 1.6141 1.2280 1.2289 1.2337 1.1671 1.2031 1.4636 1.5305 1.6368 1.4402 1.5637 1.6605 1.7766 1.3621 1.3690 1.3726 1.3777 1.4068 15.4206 17.5655 5.5246 5.5139 5.5335 5.5667 5.6312 5.6180 5.9437 5.9296 6.0013 6.0376 6.0649 7.6829 3.5040 0.0353 0.5171 1.5594 3.5903 1.2455 5.5682 1.5133 0.2197 5.3245 2.7749 4.5606 2.2119 3.1017 87.6329 155.2666 6.3608 0.2369 0.4875 11.8369 3.0762 5.2403 14.0501 10.4908 146.0150 110.1224 4.8424 0.2795 8.0674 41.1954 2.7042 9.1828 2.5618 10.6387 0.0329 1.7424 27.6992 17.9291 1.2258 0.8004 0.3925 0.5187 0.6199 4.6161 0.6695 12.4936 10.7529 20.9071 1.3270 122.6038 159.6656 34.0085 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