Gaussian 09 GINC-KIMIK2025 CBGUSER 000286079 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,8,9,5,6,10,11,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:5.3,6.3,11.3,12.3,14.1,15.1/rA:35OOO1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s6;s1s3s7;s2s4s7;s8;s9s12;s1;s2;s14;s15;s5;s6;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8883.inp" -scrdir="/scratch/" chk=000286079.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286079 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 10 14 11 15 10 11 6 7 8 18 7 9 19 10 11 12 20 21 13 22 23 13 24 25 16 26 27 17 28 29 30 31 32 33 34 35 1.3751 1.4642 1.3691 1.4667 1.2074 1.2109 1.5113 1.5503 1.512 1.1026 1.552 1.5121 1.1016 1.4983 1.4942 1.4988 1.1115 1.1188 1.4988 1.1198 1.1114 1.336 1.0906 1.0912 1.5144 1.1046 1.1051 1.5132 1.1043 1.1057 1.0959 1.097 1.1015 1.0962 1.0987 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 10 11 6 6 7 7 8 5 5 7 7 9 5 5 6 6 10 5 5 5 12 12 20 6 6 6 13 13 22 1 1 3 2 2 4 8 8 13 9 9 12 1 1 1 16 16 26 2 2 2 17 17 28 14 14 14 30 30 31 15 15 15 33 33 34 1 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 16 16 16 17 17 17 17 17 17 14 15 8 18 8 18 18 9 19 9 19 19 10 11 10 11 11 12 20 21 20 21 21 13 22 23 22 23 23 3 7 7 4 7 7 13 24 24 12 25 25 16 26 27 26 27 27 17 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.7057 117.9576 120.6528 117.7928 119.8174 115.0767 113.0883 120.5901 117.8687 119.6591 115.2749 113.1029 120.2928 116.0517 118.5115 116.2603 115.4645 114.2606 109.3802 108.9076 109.167 109.1223 105.6485 114.253 109.1751 109.4584 108.8405 109.2313 105.5162 122.5436 109.3295 128.1211 122.4865 110.7609 126.7525 124.8894 114.0299 121.0807 124.9405 113.9506 121.1079 109.8573 108.4995 100.6935 112.7055 113.437 110.8945 109.6745 108.5099 100.3731 112.9156 113.4249 111.1202 111.5219 111.6807 110.962 107.9645 107.5121 106.9812 111.5325 111.4556 111.2777 107.7556 107.5131 107.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 14 14 10 10 10 15 15 11 11 11 8 8 18 18 8 8 18 18 6 6 6 7 7 7 18 18 18 9 9 19 19 5 5 5 7 7 7 19 19 19 5 5 6 6 11 11 5 5 6 6 10 10 5 5 20 20 21 21 6 6 22 22 23 23 8 8 24 24 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 14 14 14 11 11 15 15 15 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 7 16 26 27 4 7 17 28 29 9 19 9 19 10 11 10 11 12 20 21 12 20 21 12 20 21 10 11 10 11 13 22 23 13 22 23 13 22 23 1 3 1 3 1 3 2 4 2 4 2 4 13 24 13 24 13 24 12 25 12 25 12 25 9 25 9 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 0.7723 179.9679 -77.0296 46.5843 163.0658 -1.8713 178.2288 -77.7947 45.9697 162.5581 -0.2187 145.6969 -146.0775 -0.1619 3.9062 -143.2162 144.0097 -3.1127 -4.7715 -127.4754 117.5173 -76.5992 160.6969 45.6895 142.5638 19.86 -95.1474 -0.8128 143.6371 -141.0067 3.4432 5.171 -116.9475 128.0131 76.7647 -45.3538 -160.3932 -142.2397 95.6418 -19.3976 -60.9382 118.1998 -128.9091 50.229 86.3667 -94.4953 152.4938 -27.4008 -141.7671 38.3383 3.7698 -176.1248 5.0118 -174.9527 127.8315 -52.1331 -117.1596 62.8759 -5.424 174.9315 116.8775 -62.767 -128.3893 51.9662 0.2213 179.8418 -179.8165 -0.196 -172.0236 -51.1223 68.1442 66.858 -172.2407 -52.9742 -60.21 60.6913 179.9578 -169.8482 -49.3629 70.0972 69.0078 -170.5068 -51.0467 -58.5448 61.9405 -178.5994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8876 LenP2D= 29235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.38D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00302 0.00580 0.00711 0.00811 0.00831 0.00926 0.01075 0.01443 0.01651 0.01816 0.01934 0.02117 0.02124 0.02171 0.02666 0.03207 0.04047 0.04136 0.04278 0.04774 0.05088 0.05150 0.05488 0.05569 0.05587 0.05637 0.05694 0.05785 0.05848 0.05872 0.07210 0.09426 0.09610 0.09718 0.09760 0.10722 0.11132 0.11587 0.11651 0.13668 0.13771 0.13866 0.14800 0.15417 0.15956 0.15990 0.16000 0.16002 0.16009 0.16017 0.16065 0.17803 0.20731 0.21415 0.21915 0.22020 0.23348 0.24044 0.24515 0.24950 0.25014 0.25283 0.26250 0.27389 0.28095 0.30026 0.30580 0.30984 0.31008 0.31597 0.31776 0.32020 0.32368 0.32420 0.32478 0.32812 0.33015 0.33090 0.33182 0.33197 0.33255 0.33436 0.33507 0.33587 0.33653 0.33877 0.34071 0.34116 0.34334 0.34704 0.35056 0.36339 0.37208 0.49924 0.50966 0.55900 0.84546 1.00361 RFO step: Lambda=-2.10761428D-08. 1 2 0.00094697 0.00000069 0.00000055 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.63843 2.82731 2.62952 2.82914 2.36735 2.37527 2.87995 2.95203 2.88229 2.07063 2.94941 2.88443 2.07018 2.85007 2.83115 2.86545 2.09813 2.09387 2.86559 2.09427 2.09739 2.56621 2.07624 2.07552 2.89383 2.08641 2.08244 2.89282 2.08654 2.08172 2.09028 2.08623 2.08331 2.08998 2.08522 2.08396 2.02915 2.03562 2.10640 2.02137 2.10803 1.95672 2.01608 2.10327 2.02457 2.09352 1.96677 2.01812 2.13422 1.99392 2.09264 1.99606 2.01690 1.99413 1.88335 1.91479 1.90023 1.91521 1.85034 1.99536 1.91638 1.88595 1.90728 1.90017 1.85321 2.15661 1.93315 2.19281 2.15975 1.95128 2.17215 2.17251 2.02851 2.08211 2.17468 2.02576 2.08275 1.93550 1.89182 1.80644 1.94264 1.95750 1.92451 1.92975 1.89391 1.80465 1.94649 1.95793 1.92526 1.91397 1.93590 1.93224 1.88931 1.89262 1.89873 1.91459 1.93435 1.93359 1.89058 1.88828 1.90134 0.02774 -3.07827 -1.51667 0.62077 2.66422 -0.03604 3.10297 -1.49015 0.64980 2.69413 -0.01587 2.56331 -2.59041 -0.01122 0.04598 -2.52987 2.51651 -0.05933 0.15709 -1.95880 2.31599 -1.10068 3.06662 1.05823 2.73324 0.61735 -1.39104 0.02174 2.53122 -2.44687 0.06262 -0.13183 -2.28244 1.98667 1.12032 -1.03029 -3.04437 -2.71298 1.41960 -0.59448 -1.05599 2.12208 -2.26783 0.91024 1.51303 -1.59209 2.60457 -0.53963 -2.54850 0.59049 -0.01070 3.12828 -0.15883 2.99421 1.94770 -1.18244 -2.31751 0.83553 0.14312 -2.99816 2.29862 -0.84265 -1.96753 1.17438 0.00604 -3.13588 3.13585 -0.00607 -3.06645 -0.98058 1.12906 1.10910 -3.08821 -0.97857 -1.05637 1.02949 3.13914 -3.04844 -0.96158 1.15122 1.12579 -3.07053 -0.95774 -1.04392 1.04294 -3.12745 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 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-0.00028 -0.00029 -0.00016 -0.00021 -0.00022 -0.00013 -0.00001 -0.00014 -0.00002 0.00020 0.00027 0.00025 0.00020 0.00027 0.00025 0.00020 0.00026 0.00024 0.00007 -0.00003 0.00009 -0.00002 -0.00003 -0.00013 0.00025 0.00023 0.00025 0.00023 0.00037 0.00035 0.00021 0.00032 0.00025 0.00036 0.00027 0.00037 -0.00026 -0.00033 -0.00031 -0.00039 -0.00028 -0.00036 0.00005 0.00012 -0.00006 0.00001 0.00017 0.00013 0.00017 0.00016 0.00012 0.00016 0.00013 0.00009 0.00012 0.00030 0.00025 0.00028 0.00027 0.00021 0.00024 0.00026 0.00021 0.00024 0.00000 -0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00009 -0.00002 -0.00001 0.00010 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00004 -0.00013 0.00009 -0.00001 -0.00004 0.00000 -0.00004 0.00006 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00003 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-0.00022 -0.00028 0.00096 0.00099 0.00099 0.00009 0.00014 -0.00019 -0.00014 0.00001 0.00008 -0.00012 -0.00005 -0.00012 -0.00013 -0.00012 -0.00012 -0.00013 -0.00012 0.00012 0.00011 0.00012 -0.00015 0.00000 -0.00020 -0.00005 0.00004 0.00011 0.00008 0.00004 0.00012 0.00009 0.00004 0.00011 0.00008 0.00014 0.00003 0.00019 0.00008 0.00005 -0.00005 0.00079 0.00074 0.00076 0.00070 0.00090 0.00084 0.00002 0.00009 0.00006 0.00013 0.00003 0.00010 -0.00014 -0.00005 -0.00021 -0.00012 -0.00022 -0.00014 0.00012 0.00002 0.00004 -0.00005 0.00026 0.00024 0.00025 0.00037 0.00036 0.00037 0.00027 0.00026 0.00027 0.00069 0.00057 0.00063 0.00068 0.00055 0.00061 0.00064 0.00051 0.00057 2.63841 2.82728 2.62945 2.82916 2.36733 2.37526 2.87996 2.95213 2.88225 2.07063 2.94950 2.88441 2.07019 2.84999 2.83110 2.86540 2.09814 2.09389 2.86552 2.09428 2.09739 2.56621 2.07624 2.07552 2.89382 2.08640 2.08244 2.89282 2.08653 2.08172 2.09027 2.08622 2.08332 2.08997 2.08522 2.08393 2.02924 2.03565 2.10645 2.02135 2.10795 1.95658 2.01619 2.10326 2.02449 2.09349 1.96672 2.01821 2.13413 1.99393 2.09268 1.99606 2.01694 1.99409 1.88340 1.91479 1.90023 1.91523 1.85030 1.99533 1.91636 1.88603 1.90725 1.90017 1.85321 2.15660 1.93306 2.19292 2.15976 1.95124 2.17218 2.17253 2.02851 2.08209 2.17472 2.02574 2.08272 1.93535 1.89183 1.80650 1.94261 1.95755 1.92458 1.92983 1.89388 1.80457 1.94648 1.95791 1.92531 1.91399 1.93590 1.93224 1.88929 1.89261 1.89874 1.91455 1.93430 1.93363 1.89053 1.88833 1.90139 0.02816 -3.07796 -1.51661 0.62070 2.66426 -0.03626 3.10269 -1.48919 0.65079 2.69512 -0.01579 2.56345 -2.59059 -0.01136 0.04599 -2.52978 2.51639 -0.05939 0.15697 -1.95893 2.31588 -1.10079 3.06650 1.05811 2.73335 0.61746 -1.39093 0.02159 2.53122 -2.44707 0.06257 -0.13180 -2.28233 1.98675 1.12036 -1.03017 -3.04428 -2.71294 1.41971 -0.59440 -1.05585 2.12211 -2.26764 0.91033 1.51308 -1.59214 2.60536 -0.53890 -2.54774 0.59119 -0.00980 3.12913 -0.15881 2.99430 1.94775 -1.18231 -2.31749 0.83563 0.14298 -2.99821 2.29841 -0.84277 -1.96776 1.17424 0.00616 -3.13585 3.13590 -0.00611 -3.06619 -0.98034 1.12931 1.10948 -3.08786 -0.97820 -1.05610 1.02975 3.13941 -3.04774 -0.96101 1.15184 1.12647 -3.06998 -0.95713 -1.04328 1.04346 -3.12688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.005853 0.000947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.940542e-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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 10 14 11 15 10 11 6 7 8 18 7 9 19 10 11 12 20 21 13 22 23 13 24 25 16 26 27 17 28 29 30 31 32 33 34 35 1.3962 1.4961 1.3915 1.4971 1.2527 1.2569 1.524 1.5621 1.5252 1.0957 1.5608 1.5264 1.0955 1.5082 1.4982 1.5163 1.1103 1.108 1.5164 1.1082 1.1099 1.358 1.0987 1.0983 1.5313 1.1041 1.102 1.5308 1.1041 1.1016 1.1061 1.104 1.1024 1.106 1.1035 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 10 11 6 6 7 7 8 5 5 7 7 9 5 5 6 6 10 5 5 5 12 12 20 6 6 6 13 13 22 1 1 3 2 2 4 8 8 13 9 9 12 1 1 1 16 16 26 2 2 2 17 17 28 14 14 14 30 30 31 15 15 15 33 33 34 1 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 16 16 16 17 17 17 17 17 17 14 15 8 18 8 18 18 9 19 9 19 19 10 11 10 11 11 12 20 21 20 21 21 13 22 23 22 23 23 3 7 7 4 7 7 13 24 24 12 25 25 16 26 27 26 27 27 17 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.2616 116.6322 120.6881 115.8161 120.7814 112.112 115.5127 120.5086 115.9992 119.9498 112.6877 115.6297 122.2819 114.2434 119.8993 114.3659 115.56 114.2551 107.908 109.7091 108.875 109.7333 106.0164 114.3256 109.8003 108.0571 109.2793 108.8714 106.1814 123.5648 110.7616 125.6388 123.7446 111.8001 124.4551 124.4758 116.2248 119.2962 124.5998 116.0674 119.3327 110.8957 108.3934 103.5013 111.3054 112.1564 110.2663 110.5666 108.513 103.3985 111.5257 112.1812 110.3094 109.6625 110.9189 110.7094 108.2497 108.4392 108.7894 109.6977 110.8298 110.7866 108.3225 108.1904 108.9385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 14 14 10 10 10 15 15 11 11 11 8 8 18 18 8 8 18 18 6 6 6 7 7 7 18 18 18 9 9 19 19 5 5 5 7 7 7 19 19 19 5 5 6 6 11 11 5 5 6 6 10 10 5 5 20 20 21 21 6 6 22 22 23 23 8 8 24 24 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 14 14 14 11 11 15 15 15 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 7 16 26 27 4 7 17 28 29 9 19 9 19 10 11 10 11 12 20 21 12 20 21 12 20 21 10 11 10 11 13 22 23 13 22 23 13 22 23 1 3 1 3 1 3 2 4 2 4 2 4 13 24 13 24 13 24 12 25 12 25 12 25 9 25 9 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 1.5897 -176.3719 -86.8988 35.5677 152.6486 -2.0648 177.7868 -85.3794 37.2308 154.3624 -0.9096 146.867 -148.4194 -0.6429 2.6342 -144.9506 144.1854 -3.3994 9.0004 -112.2308 132.6966 -63.0641 175.7047 60.6321 156.6029 35.3716 -79.7009 1.2455 145.0285 -140.1952 3.5878 -7.5535 -130.774 113.8276 64.1893 -59.0312 -174.4296 -155.4425 81.337 -34.0614 -60.5036 121.5864 -129.937 52.1531 86.6902 -91.2198 149.231 -30.9187 -146.018 33.8323 -0.613 179.2374 -9.1005 171.5558 111.5949 -67.7489 -132.7837 47.8726 8.2001 -171.7818 131.7014 -48.2805 -112.7312 67.2869 0.3462 -179.6725 179.6711 -0.3475 -175.6946 -56.1833 64.6904 63.547 -176.9417 -56.068 -60.5256 58.9857 179.8593 -174.6626 -55.0943 65.9598 64.5031 -175.9285 -54.8744 -59.812 59.7563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,14,15,12,13,8,9,5,6,10,11,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:5.3,6.3,11.3,12.3,14.1,15.1/rA:35OOO1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s6;s1s3s7;s2s4s7;s8;s9s12;s1;s2;s14;s15;s5;s6;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.116142 0.000000 2.266087 3.213473 0.000000 4.251451 2.263031 4.512639 0.000000 3.044824 3.717410 3.612585 2.981548 0.000000 3.609125 3.672030 3.164203 3.033447 1.511273 0.000000 2.345178 2.357417 2.436515 2.421619 1.550269 1.551983 0.000000 3.016840 4.799772 3.952686 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6.257442 7.004015 4.025809 2.420278 4.137384 4.739520 1.773590 0.000000 3.964370 6.416588 4.505537 6.408705 3.539095 4.031569 4.249909 2.231317 3.530916 4.026854 5.695866 1.098700 2.124008 4.538903 7.877561 3.806811 8.681430 4.413644 5.050643 2.620184 2.515013 4.194434 4.115975 0.000000 4.644167 6.394747 3.850518 6.417780 4.027235 3.539682 4.242530 3.529805 2.229239 3.979994 5.690983 2.124080 1.098317 5.178194 7.842806 4.562947 8.233354 5.051144 4.411985 4.110769 4.203625 2.507388 2.614666 2.433652 0.000000 2.121298 3.970931 2.442506 5.853519 5.078560 5.211246 4.003257 5.095612 5.339127 2.567918 4.604183 4.999545 5.113390 1.104079 5.132721 2.189208 5.927879 5.850818 6.043770 6.172597 4.614932 4.999047 6.440860 5.286123 5.472452 0.000000 2.054909 4.422353 3.756064 6.076398 5.099829 5.732287 4.402774 4.854027 6.098128 3.274411 4.941094 5.091437 5.653689 1.101978 5.498931 2.198233 6.645022 5.694283 6.606782 5.787309 4.035920 6.062064 7.195980 5.207189 6.155067 1.810032 0.000000 4.958376 2.123735 5.367201 2.457240 4.944382 5.108585 4.032562 6.197490 6.454991 4.694079 2.584117 7.196837 7.296737 5.978108 1.104147 7.362516 2.191553 4.611071 4.904943 6.813280 6.088764 6.476454 7.131074 8.089990 8.245950 5.890867 5.999043 0.000000 4.606211 2.054073 4.918897 3.764086 5.657565 5.751940 4.424204 6.707060 6.856253 4.488937 3.277949 7.489765 7.550616 5.213298 1.101601 6.706997 2.197779 5.625872 5.790862 7.516270 6.428909 6.655169 7.696608 8.277257 8.371868 4.893165 5.157422 1.810253 0.000000 3.447045 6.257845 4.146052 7.769391 6.117848 6.473753 5.582975 5.467143 6.221185 4.209829 6.574326 4.987238 5.365965 2.169896 7.522787 1.106128 8.408329 6.992135 7.498381 6.384409 4.858681 6.063627 7.249439 4.719448 5.408113 2.549526 2.541427 8.145492 7.302335 0.000000 2.731328 5.865346 4.030553 6.914983 4.839969 5.478529 4.708487 3.928849 5.345541 3.648981 5.845013 3.591351 4.326235 2.184272 7.229501 1.103986 8.249280 5.665540 6.545374 4.736664 3.245850 5.502518 6.330056 3.239250 4.570044 3.106984 2.549766 7.649715 7.186968 1.790847 0.000000 2.794795 5.539299 2.876253 6.738429 4.852331 4.971032 4.365618 4.263499 4.511822 3.057957 5.580352 3.515221 3.652459 2.180460 6.955581 1.102440 7.687033 5.852002 6.013544 5.238881 3.972843 4.352729 5.508289 3.420037 3.663665 2.516065 3.109751 7.567139 6.992807 1.791733 1.793928 0.000000 6.529203 3.443537 6.109563 4.166625 6.758770 6.395615 5.537733 8.098816 7.472147 5.939313 4.202731 8.798938 8.551735 7.276180 2.169763 8.663825 1.105971 6.626787 6.023072 8.831321 8.121493 7.150461 8.057289 9.744756 9.338725 6.810448 7.449224 2.559035 2.537044 9.319649 9.210762 8.702411 0.000000 5.481193 2.715176 4.610866 4.022494 6.041055 5.466274 4.610648 7.280821 6.286328 4.712391 3.608938 7.719411 7.324975 6.093326 2.182275 7.378007 1.103452 6.197916 5.269454 8.149285 7.344838 5.783673 6.949661 8.634374 7.991092 5.484917 6.458703 3.106936 2.552599 8.000631 8.045764 7.290010 1.791109 0.000000 5.816246 2.800631 5.143604 2.887233 5.434964 4.857630 4.295456 6.866065 5.922970 4.960041 3.045368 7.495200 7.131877 6.788920 2.181226 8.015684 1.102784 5.342557 4.355430 7.556119 7.091154 5.656555 6.397992 8.511320 7.929414 6.420253 7.167284 2.513116 3.110195 8.809595 8.498377 7.888819 1.789076 1.795443 0.000000 0.6539866 0.3677487 0.2856351 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8861 LenP2D= 29024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.46D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -805.615005339762 -805.556157185463 0.058848154299 -805.852614687564 -0.296457502101 -805.888474150059 -0.035859462494 -806.002005195233 -0.113531045174 -806.007329626405 -0.005324431172 -806.007792875938 -0.000463249534 -806.008025047255 -0.000232171316 -806.008034663239 -0.000009615984 -806.008040985642 -0.000006322403 -806.008041328870 -0.000000343228 -806.008041691402 -0.000000362532 -806.008042033639 -0.000000342238 -806.008042062987 -0.000000029348 -806.008042065126 -0.000000002138 -806.008042065247 -0.000000000121 -806.008042065271 -0.000000000024 -806.008042065268 0.000000000003 -806.008042065 18 8.029777914857e+02 -4.500039860428e+03 1.582671718333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.38534387e-02 6.19303990e-01 1.70884237e-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 26 27 28 29 30 31 32 33 34 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005564407 -0.004007383 0.018611527 0.007976150 0.018673555 -0.008997616 0.007358727 0.008093615 -0.069444462 -0.016333447 -0.058427640 0.033129580 -0.004065315 -0.004581326 0.012852608 -0.005497640 -0.013455268 -0.004241197 -0.001883981 -0.006269280 -0.000624608 -0.001235723 0.008222149 0.009781713 -0.002138745 -0.000643097 -0.013597390 -0.006785577 -0.013412390 0.052318687 0.024340982 0.039820707 -0.021232869 0.004701943 0.009131407 0.016828950 0.004437468 -0.006750551 -0.018684367 -0.006735355 0.006712673 0.005211421 -0.003611878 0.010015065 0.002055809 0.008909547 0.000610960 -0.006972611 -0.002587476 -0.009529499 -0.005450796 -0.002867519 0.001225893 -0.006983860 -0.002327740 0.005137228 0.003943563 -0.000908971 -0.000322497 -0.002109782 0.002539602 -0.005567805 0.001240888 0.002741043 -0.003698167 0.003421639 -0.000829851 0.001392510 0.001760956 0.006269171 0.002419649 -0.001667820 0.005762775 0.002710840 -0.000663144 0.001057084 0.002498581 -0.000408272 0.001595514 0.005502195 -0.004867344 -0.002823554 -0.000365533 -0.000558616 -0.006312527 -0.004500268 0.001454590 -0.000336466 0.006568720 -0.000444864 0.000957142 -0.000309218 0.005362254 -0.001061686 -0.000350542 -0.001198059 -0.006189968 0.000825902 0.000598440 0.000914235 0.003882917 -0.002694469 0.000536440 -0.001254103 0.002269520 0.069444462 0.013409604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.023307931143 -806.023317043291 -0.000009112148 -806.023316982657 0.000000060634 -806.023317068727 -0.000000086070 -806.023317074644 -0.000000005916 -806.023317077222 -0.000000002578 -806.023317077351 -0.000000000129 -806.023317077361 -0.000000000010 -806.023317077370 -0.000000000010 -806.023317077 9 8.021343140734e+02 -4.465545947452e+03 1.566052926268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804122 -18.798538 -18.756984 -18.753804 -10.029902 -10.027014 -9.955876 -9.951395 -9.937782 -9.922621 -9.922214 -9.903467 -9.901887 -9.898886 -9.898365 -9.892246 -9.890617 -1.007203 -0.997734 -0.928405 -0.922638 -0.815137 -0.724117 -0.701399 -0.696451 -0.677706 -0.638142 -0.596056 -0.590846 -0.554619 -0.535568 -0.520584 -0.482384 -0.479648 -0.444811 -0.438092 -0.435959 -0.416011 -0.413756 -0.401726 -0.398324 -0.393694 -0.386899 -0.375313 -0.373916 -0.357283 -0.356137 -0.347878 -0.345843 -0.339507 -0.337588 -0.332422 -0.321479 -0.318798 -0.294450 -0.288218 -0.281518 -0.261858 -0.256016 -0.253985 -0.247101 -0.232905 -0.219129 -0.208141 -0.046653 -0.045027 -0.010683 0.049075 0.054488 0.082992 0.094074 0.095356 0.098563 0.102577 0.104558 0.117423 0.119840 0.130284 0.134273 0.136745 0.152103 0.153634 0.158584 0.160445 0.165181 0.170887 0.173816 0.176144 0.185779 0.188737 0.195840 0.197772 0.202540 0.206607 0.209148 0.220879 0.228606 0.245602 0.250068 0.258518 0.264221 0.267447 0.276651 0.277967 0.285800 0.288765 0.293420 0.299896 0.305703 0.312397 0.316888 0.332173 0.346185 0.354775 0.356209 0.366965 0.374546 0.391370 0.396275 0.398262 0.410009 0.412142 0.425083 0.435161 0.444059 0.448453 0.459177 0.464185 0.481299 0.484018 0.495775 0.508484 0.520876 0.531095 0.546542 0.562410 0.573570 0.591563 0.591807 0.611331 0.630284 0.673083 0.699733 0.729330 0.754821 0.761211 0.799007 0.806324 0.823832 0.838563 0.850292 0.857488 0.872980 0.895711 0.907357 0.909411 0.924579 0.937558 0.949075 0.971034 0.975630 0.998528 1.011332 1.027480 1.046081 1.053833 1.076746 1.085563 1.088427 1.105184 1.108028 1.121822 1.124999 1.146395 1.169887 1.183149 1.212999 1.249001 1.262169 1.274640 1.309153 1.320430 1.348315 1.404452 1.525254 1.673732 1.736217 1.774489 1.820369 22.338050 22.437766 22.490033 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13242 0.85923 0.95175 0.90812 1.24974 0.97838 1.18068 0.46937 0.15830 0.37469 1.13241 0.85926 0.95218 0.89755 0.99624 1.17932 1.23848 0.19148 0.36997 0.44808 1.13253 0.85914 0.97514 0.86140 1.02152 1.30146 1.05438 0.37364 0.43995 0.21606 1.13252 0.85917 0.97376 0.85555 1.27371 1.06143 1.04591 0.41402 0.27376 0.36252 1.17431 0.81415 0.73526 0.56897 0.87698 0.88400 0.86220 0.11740 0.10762 0.09071 1.17430 0.81415 0.73506 0.56731 0.87818 0.87100 0.87470 0.12855 0.16637 0.02614 1.17414 0.81393 0.72477 0.54992 0.85343 0.87461 0.93449 -0.00348 -0.02669 0.06131 1.17424 0.81422 0.72474 0.66365 0.86753 0.92047 0.89984 0.09204 0.15017 0.15157 1.17423 0.81422 0.72463 0.66317 0.86715 0.91079 0.91094 0.09154 0.12953 0.17277 1.17462 0.81373 0.80001 0.32241 0.73048 0.86184 0.84269 0.16601 0.05124 0.06349 1.17462 0.81382 0.80612 0.21373 0.89077 0.80634 0.74793 0.04559 0.10155 0.15912 1.17444 0.81418 0.75051 0.51775 0.86023 0.83210 0.89169 0.13941 0.18721 0.02690 1.17445 0.81417 0.75152 0.51793 0.85854 0.80915 0.91327 0.13927 0.15637 0.06995 1.17444 0.81419 0.75077 0.60622 0.92512 0.69404 0.95483 0.09882 0.06995 0.17284 1.17445 0.81418 0.75141 0.60604 0.66020 0.96242 0.94932 0.05605 0.16326 0.11887 1.17423 0.81438 0.72781 0.67696 0.86074 0.92322 0.93385 0.11386 0.20644 0.22950 1.17423 0.81440 0.72775 0.67604 0.91775 0.91804 0.88305 0.20238 0.20567 0.14763 0.51281 0.20550 0.51346 0.20518 0.50820 0.27639 0.50704 0.25687 0.50558 0.24847 0.50828 0.27576 0.51545 0.28269 0.51555 0.27536 0.51026 0.25514 0.51626 0.26277 0.51035 0.25531 0.51594 0.26119 0.50725 0.27928 0.50923 0.27200 0.50813 0.23629 0.50714 0.27650 0.50810 0.25830 0.50849 0.24256 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.262673 -0.264972 -0.235208 -0.252357 -0.231605 -0.235745 0.043592 -0.458478 -0.458983 0.173484 0.240402 -0.194422 -0.204611 -0.261221 -0.256197 -0.660997 -0.666930 0.281686 0.281369 0.215404 0.236088 0.245944 0.215964 0.201857 0.209097 0.234597 0.220978 0.234336 0.222870 0.213468 0.218769 0.255582 0.216354 0.233604 0.248953 0.00000 4.06469520e-02 6.54973558e-01 2.49934624e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1033 1.6648 0.6353 1.7849 -87.3798 -95.2007 -103.6516 -1.9877 2.8633 4.6709 8.0309 0.2100 -8.2409 -1.9877 2.8633 4.6709 -28.2012 31.3021 28.0263 26.9334 6.6655 -7.2049 19.0299 -11.4333 -6.6189 -3.7211 -2823.7432 -1622.6108 -644.2212 -182.0956 -97.7470 -242.1324 62.1726 -100.6692 52.2396 -842.7487 -610.8635 -403.6002 44.6515 -25.2646 -83.7698 0 -806.0233171 3.919E-9 1.49E-5 5.9707466,0.1561591,-6.1269057,-1.4778396,2.1288176,3.4726708 C01 [X(C13H18O4)] 0.040647 0.6549736 0.2499346 @ 0.000029988 -0.000013043 -0.000011098 0.000033864 -0.000015309 0.000024057 0.000000869 -0.000002336 0.000004519 0.000002565 0.000008352 0.000016661 0.000062087 -0.000009575 0.000038802 0.000031996 -0.000020789 -0.000024621 -0.000063857 0.000041558 -0.000010254 -0.000014157 0.000004938 -0.000016719 -0.000004755 -0.000001238 0.000014002 -0.000003873 -0.000006076 -0.000002645 -0.000012062 0.000018810 -0.000011694 -0.000008553 0.000003115 -0.000003764 -0.000009632 -0.000015810 -0.000000676 -0.000023722 0.000018223 -0.000002085 -0.000015565 0.000001214 -0.000000649 -0.000007668 -0.000006781 -0.000003596 -0.000002386 -0.000012370 0.000013081 -0.000017386 0.000007789 -0.000008066 -0.000012269 0.000001740 0.000019898 0.000004491 0.000009947 0.000002742 0.000005117 0.000007702 0.000002640 -0.000001999 -0.000006181 0.000002798 0.000002996 -0.000003081 0.000000109 0.000002115 0.000001861 -0.000003254 -0.000001271 -0.000005766 -0.000005463 0.000007446 -0.000006241 -0.000010282 0.000002165 0.000002496 -0.000011056 0.000005879 0.000003250 0.000007039 0.000002369 0.000002395 -0.000001255 0.000006249 -0.000004802 -0.000015572 0.000004319 -0.000000254 -0.000013100 0.000002769 -0.000006379 -0.000016406 -0.000000453 0.000004891 0.000007220 -0.000002677 -0.000001972 0.000006441 -0.000005002 -0.000000278 0.000012248 220.1366999999999 AuxInfo=1/0/N:16,17,14,15,12,13,8,9,5,6,10,11,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:5.3,6.3,11.3,12.3,14.1,15.1/rA:35OOO1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s6;s1s3s7;s2s4s7;s8;s9s12;s1;s2;s14;s15;s5;s6;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000286079 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,8,9,5,6,10,11,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:5.3,6.3,11.3,12.3,14.1,15.1/rA:35OOO1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s6;s1s3s7;s2s4s7;s8;s9s12;s1;s2;s14;s15;s5;s6;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9615.inp" -scrdir="/scratch/" chk=000286079-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 000286079 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000278 0.000060 0.037537 0.013119 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.411133e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1291.3353475337 206 480 206 64 64 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,14,15,12,13,8,9,5,6,10,11,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:5.3,6.3,11.3,12.3,14.1,15.1/rA:35OOO1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s6;s1s3s7;s2s4s7;s8;s9s12;s1;s2;s14;s15;s5;s6;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.140966 0.000000 2.335126 3.252780 0.000000 4.363411 2.336504 4.526787 0.000000 3.130783 3.730522 3.691795 2.949036 0.000000 3.679351 3.715679 3.205302 2.964512 1.524004 0.000000 2.391005 2.393563 2.458826 2.440333 1.562146 1.560759 0.000000 3.149515 4.850024 4.106184 4.418065 1.525245 2.649834 2.684285 0.000000 4.162962 4.816074 3.154255 4.438197 2.648449 1.526376 2.672916 3.077397 0.000000 1.396197 2.666572 1.252748 3.731653 2.689161 2.656573 1.508195 3.148975 3.074758 0.000000 3.216724 1.391484 3.352969 1.256939 2.570374 2.570972 1.498179 3.906807 3.901085 2.543419 0.000000 3.492719 5.550278 3.828324 5.398367 2.554564 2.934445 3.274114 1.516329 2.546024 3.279191 4.728151 0.000000 3.935226 5.538469 3.409292 5.405470 2.930886 2.556593 3.270636 2.544515 1.516403 3.249978 4.726574 1.357980 0.000000 1.496146 4.136510 2.767091 5.739453 4.567463 4.984932 3.780016 4.349234 5.174600 2.456906 4.537548 4.353966 4.738317 0.000000 4.525474 1.497118 4.634800 2.776648 4.979008 4.951620 3.782241 6.189625 6.136226 4.157092 2.458708 6.997529 6.977849 5.389830 0.000000 2.493556 5.452351 3.343562 6.783924 5.016700 5.405973 4.545681 4.383545 5.216912 3.239873 5.617039 3.957884 4.384106 1.531347 6.800155 0.000000 5.566292 2.488969 5.045632 3.351835 5.764707 5.343675 4.485840 7.094032 6.385661 4.881926 3.222187 7.730304 7.453789 6.371885 1.530816 7.705402 0.000000 3.837791 3.878690 4.599269 2.550890 1.095729 2.231061 2.220258 2.228600 3.552310 3.533349 2.614371 3.501918 3.953712 5.321045 4.886665 5.905108 5.730176 0.000000 4.567038 3.866511 3.966672 2.590578 2.233025 1.095494 2.225993 3.549093 2.230808 3.498885 2.626400 3.953267 3.501072 5.904552 4.852778 6.442602 5.033858 2.481419 0.000000 4.191114 5.706385 5.194474 4.911204 2.144887 3.297663 3.585144 1.110285 3.732467 4.235457 4.643870 2.149711 3.196008 5.374471 6.949780 5.332593 7.864626 2.420591 4.005196 0.000000 2.631324 4.759309 4.185644 4.690286 2.166564 3.438695 2.966038 1.108029 3.947652 3.119277 4.053019 2.159063 3.316340 3.722197 6.075662 3.820121 7.157858 2.705208 4.350431 1.771816 0.000000 4.246103 4.698613 2.638982 4.716765 3.428945 2.168882 2.941518 3.938932 1.108241 2.990564 4.038738 3.307610 2.153466 5.060142 5.986837 5.152789 6.059944 4.345394 2.719607 4.725587 4.653821 0.000000 5.246591 5.670006 4.205499 4.941957 3.308801 2.147535 3.578165 3.741387 1.109891 4.162340 4.642008 3.203707 2.149437 6.279043 6.888458 6.257443 7.004014 4.025808 2.420278 4.137384 4.739520 1.773590 0.000000 3.964371 6.416588 4.505537 6.408705 3.539095 4.031569 4.249909 2.231317 3.530916 4.026854 5.695867 1.098699 2.124007 4.538902 7.877561 3.806811 8.681429 4.413644 5.050642 2.620184 2.515013 4.194433 4.115975 0.000000 4.644167 6.394747 3.850519 6.417780 4.027235 3.539683 4.242530 3.529806 2.229239 3.979994 5.690984 2.124080 1.098317 5.178194 7.842806 4.562947 8.233353 5.051144 4.411986 4.110769 4.203625 2.507388 2.614666 2.433651 0.000000 2.121297 3.970932 2.442506 5.853519 5.078561 5.211247 4.003258 5.095612 5.339127 2.567918 4.604184 4.999545 5.113390 1.104079 5.132722 2.189207 5.927879 5.850819 6.043771 6.172596 4.614931 4.999047 6.440860 5.286123 5.472452 0.000000 2.054910 4.422353 3.756064 6.076398 5.099830 5.732288 4.402775 4.854028 6.098129 3.274411 4.941095 5.091438 5.653690 1.101978 5.498931 2.198233 6.645022 5.694284 6.606782 5.787309 4.035921 6.062064 7.195981 5.207189 6.155067 1.810031 0.000000 4.958376 2.123735 5.367201 2.457240 4.944382 5.108585 4.032562 6.197490 6.454991 4.694080 2.584116 7.196837 7.296738 5.978109 1.104148 7.362516 2.191553 4.611071 4.904943 6.813280 6.088763 6.476455 7.131073 8.089990 8.245950 5.890868 5.999043 0.000000 4.606212 2.054073 4.918897 3.764086 5.657566 5.751941 4.424204 6.707060 6.856253 4.488937 3.277949 7.489766 7.550617 5.213299 1.101600 6.706998 2.197780 5.625872 5.790862 7.516270 6.428909 6.655170 7.696608 8.277257 8.371868 4.893166 5.157423 1.810253 0.000000 3.447045 6.257845 4.146052 7.769391 6.117848 6.473753 5.582975 5.467142 6.221184 4.209829 6.574327 4.987238 5.365965 2.169896 7.522787 1.106128 8.408329 6.992135 7.498381 6.384409 4.858680 6.063627 7.249439 4.719448 5.408113 2.549525 2.541427 8.145492 7.302336 0.000000 2.731328 5.865346 4.030553 6.914983 4.839970 5.478529 4.708487 3.928849 5.345541 3.648981 5.845014 3.591352 4.326235 2.184271 7.229501 1.103986 8.249280 5.665541 6.545374 4.736664 3.245849 5.502518 6.330056 3.239251 4.570045 3.106983 2.549767 7.649715 7.186968 1.790846 0.000000 2.794795 5.539299 2.876254 6.738430 4.852331 4.971033 4.365618 4.263499 4.511823 3.057957 5.580353 3.515222 3.652459 2.180459 6.955582 1.102439 7.687033 5.852002 6.013545 5.238881 3.972843 4.352729 5.508290 3.420037 3.663665 2.516065 3.109751 7.567139 6.992808 1.791732 1.793928 0.000000 6.529203 3.443537 6.109563 4.166625 6.758770 6.395615 5.537732 8.098816 7.472147 5.939314 4.202731 8.798939 8.551735 7.276180 2.169763 8.663825 1.105972 6.626787 6.023072 8.831320 8.121493 7.150461 8.057289 9.744756 9.338726 6.810449 7.449224 2.559035 2.537044 9.319649 9.210762 8.702411 0.000000 5.481192 2.715177 4.610866 4.022495 6.041056 5.466274 4.610648 7.280821 6.286328 4.712391 3.608938 7.719412 7.324975 6.093326 2.182275 7.378007 1.103452 6.197916 5.269455 8.149284 7.344838 5.783673 6.949661 8.634374 7.991092 5.484918 6.458703 3.106936 2.552599 8.000631 8.045763 7.290011 1.791110 0.000000 5.816246 2.800631 5.143604 2.887232 5.434964 4.857630 4.295456 6.866065 5.922970 4.960041 3.045368 7.495200 7.131877 6.788921 2.181226 8.015684 1.102784 5.342557 4.355430 7.556118 7.091153 5.656556 6.397992 8.511320 7.929414 6.420254 7.167285 2.513116 3.110195 8.809595 8.498377 7.888820 1.789076 1.795444 0.000000 C13H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,14,15,12,13,8,9,5,6,10,11,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:5.3,6.3,11.3,12.3,14.1,15.1/rA:35OOO1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s6;s1s3s7;s2s4s7;s8;s9s12;s1;s2;s14;s15;s5;s6;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6539865 0.3677487 0.2856351 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= 9591 NPrTT= 48616 LenC2= 8861 LenP2D= 29024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.46D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -805.632460464983 -805.486687707814 0.145772757169 -805.826260092872 -0.339572385057 -805.855014427817 -0.028754334946 -806.012536547594 -0.157522119777 -806.022219307016 -0.009682759422 -806.023035622954 -0.000816315938 -806.023514020645 -0.000478397691 -806.023535497806 -0.000021477162 -806.023335431768 0.000200066038 -806.023334482052 0.000000949716 -806.023336323505 -0.000001841453 -806.023336433259 -0.000000109754 -806.023336577121 -0.000000143862 -806.023336584568 -0.000000007447 -806.023336584863 -0.000000000295 -806.023336584978 -0.000000000115 -806.023336584961 0.000000000017 -806.023336585 18 8.021342268632e+02 -4.465545617843e+03 1.566052706861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748240. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 2.04D+02 7.14D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 1.26D+02 3.04D+00. 105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 2.42D-01 4.49D-02. 105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 6.74D-05 6.18D-04. 62 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 6.31D-09 7.36D-06. 4 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 1.09D-12 9.82D-08. 2 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 4.34D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 488 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.385 1.162 143.827 2.026 -3.418 131.333 232.999 -6.700 245.572 4.862 -2.446 273.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2548.500S 2018-03-28T04:36:24.000+02:00 -18.80412 -18.79854 -18.75699 -18.75380 -10.02991 -10.02701 -9.95588 -9.95139 -9.93778 -9.92262 -9.92222 -9.90347 -9.90189 -9.89889 -9.89837 -9.89225 -9.89061 -1.00720 -0.99774 -0.92841 -0.92264 -0.81514 -0.72412 -0.70140 -0.69645 -0.67771 -0.63814 -0.59605 -0.59085 -0.55462 -0.53557 -0.52058 -0.48238 -0.47965 -0.44481 -0.43810 -0.43597 -0.41602 -0.41376 -0.40173 -0.39832 -0.39369 -0.38690 -0.37531 -0.37392 -0.35728 -0.35614 -0.34788 -0.34584 -0.33951 -0.33759 -0.33242 -0.32148 -0.31880 -0.29445 -0.28822 -0.28152 -0.26186 -0.25602 -0.25399 -0.24710 -0.23291 -0.21913 -0.20814 -0.04665 -0.04503 -0.01069 0.04907 0.05449 0.08299 0.09407 0.09535 0.09856 0.10258 0.10457 0.11742 0.11981 0.13028 0.13427 0.13673 0.15210 0.15363 0.15858 0.16045 0.16518 0.17089 0.17381 0.17615 0.18577 0.18874 0.19584 0.19776 0.20253 0.20661 0.20915 0.22088 0.22858 0.24560 0.25008 0.25851 0.26421 0.26744 0.27666 0.27799 0.28580 0.28877 0.29341 0.29990 0.30571 0.31241 0.31690 0.33219 0.34618 0.35478 0.35620 0.36695 0.37455 0.39136 0.39627 0.39828 0.41002 0.41219 0.42508 0.43517 0.44405 0.44850 0.45916 0.46419 0.48128 0.48402 0.49577 0.50847 0.52086 0.53107 0.54653 0.56239 0.57354 0.59156 0.59177 0.61135 0.63029 0.67308 0.69974 0.72933 0.75482 0.76120 0.79901 0.80631 0.82384 0.83857 0.85029 0.85749 0.87294 0.89571 0.90732 0.90939 0.92458 0.93754 0.94905 0.97101 0.97564 0.99853 1.01133 1.02747 1.04607 1.05382 1.07675 1.08557 1.08844 1.10519 1.10803 1.12182 1.12500 1.14640 1.16989 1.18313 1.21300 1.24898 1.26216 1.27464 1.30919 1.32041 1.34833 1.40442 1.52525 1.67372 1.73622 1.77448 1.82036 22.33805 22.43776 22.49002 22.49627 22.55192 22.56822 22.59921 22.61408 22.61876 22.65747 22.65956 22.69649 22.72593 41.51261 41.53297 41.56234 41.58759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.262685 -0.264946 -0.235230 -0.252325 -0.231685 -0.235929 0.043696 -0.458309 -0.458834 0.173463 0.240364 -0.194642 -0.204557 -0.261179 -0.256230 -0.660889 -0.666929 0.281662 0.281413 0.215399 0.236064 0.245921 0.215951 0.201901 0.209110 0.234591 0.220951 0.234348 0.222871 0.213443 0.218737 0.255549 0.216347 0.233609 0.248978 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 16 17 O O O O C C C C C C C C C C C C C -0.262685 -0.264946 -0.235230 -0.252325 0.049976 0.045483 0.043696 -0.006846 0.003038 0.173463 0.240364 0.007260 0.004554 0.194363 0.200989 0.026840 0.032006 0.00000 -2.40943836e-01 5.74156448e-01 -3.24587368e-01 1.65385092e+02 1.16220494e+00 1.43826999e+02 2.02619089e+00 -3.41780251e+00 1.31333375e+02 -1.9515 0.0002 0.0007 0.0007 5.3745 9.4421 36.3863 43.9141 51.2252 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 36.3714 43.8604 51.2096 61.0970 81.6551 90.3531 107.3110 113.3194 125.6689 159.6891 181.5031 210.1536 215.4298 255.1697 265.1221 300.0914 323.4348 350.9658 378.8066 403.6800 439.0233 455.1462 503.6839 538.6315 571.5379 647.3032 666.2597 667.6529 713.3885 740.8395 784.8899 797.1218 803.6610 814.9666 819.9075 845.2783 894.8007 914.8223 923.0922 929.6659 955.8516 971.2949 985.9762 1004.9767 1016.3648 1045.7451 1068.0634 1082.6101 1096.3278 1097.0703 1132.7233 1155.8464 1156.8034 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