Gaussian 09 GINC-KIMIK2025 CBGUSER 000188527 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,9,13,14,15,16,6,10,5,8,11,7,12,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:36OO1OO1CCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s7;s5;s1;s1;s3s4s5;s8;s8;s11s13;s11s14;s10;s10;s5;s6;s6;s9;s9;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28084.inp" -scrdir="/scratch/" chk=000188527.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 000188527 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 16 16 16 16 12 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 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 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 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 3 3 4 5 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 16 17 17 17 18 18 18 10 11 7 12 36 12 6 9 12 19 7 20 21 8 13 14 22 23 24 17 18 25 15 16 15 26 16 27 28 29 30 31 32 33 34 35 1.4786 1.3607 1.2158 1.3764 0.9937 1.2084 1.5355 1.5278 1.5187 1.126 1.5179 1.1113 1.1118 1.4839 1.4017 1.4151 1.0974 1.1027 1.0957 1.5192 1.5202 1.1114 1.4055 1.4149 1.3944 1.0921 1.3843 1.0967 1.085 1.088 1.0959 1.0973 1.0994 1.0954 1.0983 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 6 6 6 9 9 12 5 5 5 7 7 20 2 2 6 7 7 13 5 5 5 22 22 23 1 1 1 17 17 18 1 1 15 3 3 4 8 8 15 8 8 16 11 11 13 11 11 14 10 10 10 30 30 31 10 10 10 33 33 34 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 36 9 12 19 12 19 19 7 20 21 20 21 21 6 8 8 13 14 14 22 23 24 23 24 24 17 18 25 18 25 25 15 16 16 4 5 5 15 26 26 16 27 27 13 28 28 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35 120.209 112.9548 112.6205 108.6122 109.176 108.4733 108.6147 109.2982 112.3298 110.1597 109.6465 108.9972 110.1856 105.2827 121.2977 121.3544 117.3455 123.588 117.2606 119.1514 111.5684 109.7688 112.6239 106.9072 108.0608 107.6737 108.24 101.636 108.177 113.8054 112.3195 111.9069 125.522 113.1326 121.34 119.5052 109.7447 130.7501 121.0694 120.4568 118.4738 121.0137 118.5785 120.4078 118.7145 121.2375 120.0471 118.7109 119.3412 121.9479 111.6413 112.0397 111.2536 107.7772 107.389 106.4656 111.5322 111.2835 111.3404 108.2192 107.8263 106.4182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 36 36 9 9 9 12 12 12 19 19 19 6 6 6 12 12 12 19 19 19 6 6 9 9 19 19 5 5 20 20 21 21 2 2 6 6 7 7 14 14 7 7 13 13 1 1 1 18 18 18 25 25 25 1 1 1 17 17 17 25 25 25 1 1 16 16 1 1 15 15 8 8 26 26 8 8 27 27 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 11 11 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 18 25 15 16 4 5 7 20 21 7 20 21 7 20 21 22 23 24 22 23 24 22 23 24 3 4 3 4 3 4 2 8 2 8 2 8 13 14 13 14 15 26 15 26 16 27 16 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 28 13 28 14 29 14 29 11 28 11 28 11 29 11 29 79.1374 -160.7456 -42.8054 4.0563 -176.7807 -1.4482 178.6289 70.6351 -167.6515 -52.2344 -169.1967 -47.4833 67.9339 -50.0971 71.6163 -172.9666 -179.9047 -61.5861 58.3666 59.847 178.1657 -61.8817 -58.8514 59.4673 179.4199 145.3133 -34.5981 -91.9752 88.1135 26.2905 -153.6208 4.4031 -176.1531 -117.9709 61.4729 126.9686 -53.5877 -178.4219 1.5635 2.1347 -177.8799 179.9351 -0.0035 -0.0501 -179.9887 -179.9834 -0.0236 0.0027 179.9625 173.897 -65.1064 53.9429 61.718 -177.2854 -58.2361 -66.7393 54.2573 173.3066 -176.6369 62.4048 -56.1409 -60.5247 178.517 59.9713 68.1429 -52.8154 -171.3611 179.0567 -0.6016 -0.0421 -179.7005 -179.206 0.7759 -0.0036 179.9784 0.069 179.7315 -179.9912 -0.3287 0.0234 -179.9581 -179.9356 0.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 8693 LenP2D= 27863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.84D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00322 0.00369 0.00402 0.00498 0.00526 0.00972 0.01288 0.01676 0.01946 0.01994 0.01998 0.02052 0.02075 0.02097 0.02106 0.02120 0.02166 0.03363 0.03405 0.03791 0.04100 0.04187 0.04265 0.05106 0.05162 0.05282 0.05527 0.05570 0.05672 0.05741 0.05781 0.05796 0.05982 0.07936 0.09390 0.12953 0.13588 0.15610 0.15963 0.15994 0.16000 0.16000 0.16000 0.16001 0.16009 0.16011 0.16040 0.16059 0.16104 0.16170 0.17201 0.17692 0.18273 0.20189 0.21919 0.22858 0.22881 0.23088 0.24124 0.24896 0.25008 0.25264 0.25673 0.26034 0.27464 0.28938 0.29858 0.30553 0.30744 0.31099 0.31362 0.32043 0.32420 0.32534 0.32653 0.33449 0.33740 0.33774 0.33805 0.33929 0.33977 0.34056 0.34134 0.34153 0.34224 0.34378 0.34623 0.35075 0.35305 0.36802 0.40674 0.41364 0.44412 0.44645 0.45530 0.48164 0.48405 0.49306 0.54892 0.75207 0.99536 RFO step: Lambda=-3.87410457D-07. 1 2 3 0.00213718 0.00000304 0.00000000 0.00000129 0.00000049 0.00000049 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 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 2.82724 2.63287 2.40231 2.65283 1.88148 2.36875 2.91205 2.93354 2.87484 2.09660 2.90015 2.09522 2.09201 2.82014 2.68373 2.69564 2.08202 2.08389 2.08981 2.90717 2.89371 2.09631 2.68647 2.68907 2.66228 2.06936 2.64399 2.06898 2.06640 2.06762 2.08871 2.08531 2.08636 2.08766 2.08443 2.08623 2.09613 1.89961 1.96114 1.92534 1.88788 1.95283 1.86448 1.86752 1.96439 1.91843 1.91966 1.89606 1.91967 1.84148 2.10347 2.10816 2.07139 2.14711 2.07186 2.06419 1.93686 1.90223 1.93691 1.89604 1.89317 1.89781 1.91844 1.82892 1.88924 1.97528 1.93362 1.91391 2.18697 2.00597 2.09013 2.11360 1.94958 2.21980 2.11780 2.09935 2.06602 2.11326 2.05873 2.11119 2.08590 2.11633 2.08095 2.09508 2.06514 2.12295 1.92117 1.95399 1.91956 1.88799 1.89142 1.88821 1.92255 1.93236 1.92504 1.89678 1.89495 1.89131 1.36293 -2.79252 -0.75114 0.04642 -3.11156 0.00639 -3.11533 1.34828 -2.81901 -0.79880 -2.74270 -0.62680 1.39341 -0.70556 1.41034 -2.85264 -3.12594 -1.03866 1.05085 0.98009 3.06738 -1.12631 -1.05827 1.02902 3.11852 -3.10083 0.06212 -0.90393 2.25902 1.13260 -1.98764 0.15804 -3.00287 -1.97058 1.15170 2.30512 -0.85579 3.09438 -0.03957 -0.02785 3.12139 -3.13723 -0.00089 -0.00325 3.13309 3.13814 -0.00160 0.00383 -3.13592 -3.13290 -1.03231 1.06747 1.11220 -3.07039 -0.97060 -1.04570 1.05490 -3.12850 3.13354 1.03509 -1.05815 -1.05951 3.12522 1.03198 1.10917 -0.98928 -3.08252 3.12368 -0.01511 -0.00079 -3.13959 -3.12481 0.01230 0.00137 3.13849 0.00178 3.14064 -3.13466 0.00420 -0.00293 -3.13990 3.13675 -0.00021 0.00003 0.00003 -0.00004 -0.00022 0.00000 0.00003 -0.00005 -0.00001 -0.00005 0.00004 -0.00012 -0.00002 -0.00001 -0.00008 0.00001 -0.00003 -0.00001 0.00002 -0.00003 -0.00003 0.00002 -0.00001 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00005 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00011 0.00001 0.00002 0.00007 0.00003 -0.00001 -0.00011 0.00006 0.00005 -0.00001 0.00004 -0.00003 0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00003 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-0.00213 -0.00175 -0.00171 0.00022 0.00017 0.00026 0.00009 0.00004 0.00013 -0.00052 -0.00057 -0.00048 0.00203 0.00109 0.00202 0.00109 0.00198 0.00105 -0.00155 -0.00124 -0.00155 -0.00124 -0.00208 -0.00176 0.00061 0.00050 0.00030 0.00019 -0.00015 -0.00006 -0.00004 0.00005 0.00012 -0.00005 0.00001 -0.00015 -0.00192 -0.00166 -0.00179 -0.00171 -0.00145 -0.00158 -0.00201 -0.00175 -0.00188 -0.00038 -0.00049 -0.00036 -0.00056 -0.00067 -0.00054 -0.00018 -0.00029 -0.00015 0.00001 -0.00001 -0.00006 -0.00009 -0.00004 0.00004 0.00003 0.00011 0.00007 0.00009 -0.00003 0.00000 -0.00001 -0.00009 0.00016 0.00008 2.82739 2.63296 2.40230 2.65239 1.88152 2.36881 2.91190 2.93349 2.87463 2.09673 2.89978 2.09517 2.09200 2.81986 2.68378 2.69559 2.08198 2.08394 2.08971 2.90709 2.89377 2.09627 2.68634 2.68906 2.66226 2.06932 2.64399 2.06897 2.06630 2.06755 2.08864 2.08522 2.08629 2.08764 2.08438 2.08617 2.09635 1.89950 1.96106 1.92550 1.88750 1.95279 1.86412 1.86823 1.96396 1.91834 1.91948 1.89664 1.91968 1.84164 2.10303 2.10840 2.07159 2.14702 2.07207 2.06407 1.93704 1.90249 1.93689 1.89578 1.89306 1.89776 1.91838 1.82883 1.88906 1.97519 1.93389 1.91403 2.18711 2.00577 2.09019 2.11318 1.94979 2.22004 2.11797 2.09917 2.06604 2.11326 2.05870 2.11122 2.08577 2.11644 2.08097 2.09510 2.06522 2.12285 1.92126 1.95415 1.91941 1.88806 1.89134 1.88810 1.92279 1.93238 1.92506 1.89673 1.89484 1.89118 1.36301 -2.79263 -0.75124 0.04688 -3.11102 0.00667 -3.11592 1.34541 -2.82149 -0.80125 -2.74555 -0.62927 1.39098 -0.70769 1.40859 -2.85435 -3.12573 -1.03849 1.05110 0.98018 3.06742 -1.12618 -1.05879 1.02845 3.11804 -3.09881 0.06321 -0.90191 2.26011 1.13458 -1.98659 0.15649 -3.00410 -1.97213 1.15046 2.30304 -0.85755 3.09498 -0.03907 -0.02755 3.12158 -3.13738 -0.00095 -0.00329 3.13315 3.13826 -0.00165 0.00384 -3.13607 -3.13482 -1.03397 1.06569 1.11049 -3.07184 -0.97218 -1.04771 1.05315 -3.13038 3.13316 1.03460 -1.05851 -1.06007 3.12455 1.03145 1.10899 -0.98957 -3.08267 3.12369 -0.01512 -0.00086 -3.13968 -3.12485 0.01234 0.00141 3.13860 0.00185 3.14073 -3.13468 0.00419 -0.00294 -3.13998 3.13691 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000032 0.008769 0.002137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.259141e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 5 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 16 17 17 17 18 18 18 10 11 7 12 36 12 6 9 12 19 7 20 21 8 13 14 22 23 24 17 18 25 15 16 15 26 16 27 28 29 30 31 32 33 34 35 1.4961 1.3933 1.2712 1.4038 0.9956 1.2535 1.541 1.5524 1.5213 1.1095 1.5347 1.1087 1.107 1.4924 1.4202 1.4265 1.1018 1.1027 1.1059 1.5384 1.5313 1.1093 1.4216 1.423 1.4088 1.0951 1.3991 1.0949 1.0935 1.0941 1.1053 1.1035 1.1041 1.1047 1.103 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 10 12 6 6 6 9 9 12 5 5 5 7 7 20 2 2 6 7 7 13 5 5 5 22 22 23 1 1 1 17 17 18 1 1 15 3 3 4 8 8 15 8 8 16 11 11 13 11 11 14 10 10 10 30 30 31 10 10 10 33 33 34 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 36 9 12 19 12 19 19 7 20 21 20 21 21 6 8 8 13 14 14 22 23 24 23 24 24 17 18 25 18 25 25 15 16 16 4 5 5 15 26 26 16 27 27 13 28 28 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35 120.0993 108.8394 112.3649 110.3137 108.1678 111.8892 106.827 107.0011 112.5514 109.9182 109.9884 108.6363 109.9888 105.5088 120.5202 120.7887 118.6817 123.0201 118.709 118.2695 110.9739 108.9895 110.977 108.6354 108.4706 108.7367 109.9185 104.7893 108.2456 113.1753 110.7882 109.6591 125.3039 114.9339 119.7557 121.1004 111.703 127.1854 121.3411 120.284 118.3742 121.0808 117.9568 120.9624 119.5131 121.2569 119.2298 120.0395 118.3239 121.6361 110.0749 111.9551 109.9829 108.1738 108.3705 108.1864 110.1542 110.7158 110.2968 108.6775 108.5727 108.3639 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 36 36 9 9 9 12 12 12 19 19 19 6 6 6 12 12 12 19 19 19 6 6 9 9 19 19 5 5 20 20 21 21 2 2 6 6 7 7 14 14 7 7 13 13 1 1 1 18 18 18 25 25 25 1 1 1 17 17 17 25 25 25 1 1 16 16 1 1 15 15 8 8 26 26 8 8 27 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 10 10 10 11 11 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 17 18 25 15 16 4 5 7 20 21 7 20 21 7 20 21 22 23 24 22 23 24 22 23 24 3 4 3 4 3 4 2 8 2 8 2 8 13 14 13 14 15 26 15 26 16 27 16 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 28 13 28 14 29 14 29 11 28 11 28 11 29 11 78.0899 -159.9995 -43.0371 2.6596 -178.2795 0.3659 -178.4955 77.2507 -161.5172 -45.7681 -157.1449 -35.9128 79.8363 -40.4256 80.8065 -163.4444 -179.1033 -59.5106 60.2091 56.1551 175.7478 -64.5326 -60.6344 58.9583 178.678 -177.6645 3.5592 -51.7913 129.4324 64.8931 -113.8832 9.055 -172.0516 -112.906 65.9874 132.0736 -49.033 177.2947 -2.2674 -1.5956 178.8422 -179.7502 -0.0509 -0.1862 179.513 179.8024 -0.0917 0.2192 -179.6748 -179.5021 -59.1468 61.1618 63.7246 -175.9201 -55.6115 -59.9139 60.4413 -179.25 179.5387 59.3061 -60.6275 -60.7055 179.062 59.1283 63.5509 -56.6816 -176.6153 178.9737 -0.866 -0.0454 -179.8852 -179.0387 0.7048 0.0786 179.822 0.1022 179.9452 -179.6026 0.2404 -0.1681 -179.9028 179.7228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:17,18,9,13,14,15,16,6,10,5,8,11,7,12,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:36OO1OO1CCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s7;s5;s1;s1;s3s4s5;s8;s8;s11s13;s11s14;s10;s10;s5;s6;s6;s9;s9;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.283269 0.000000 10.081510 4.919639 0.000000 9.041487 5.067508 2.234544 0.000000 8.000091 2.760990 2.369297 2.482502 0.000000 6.543636 2.387416 3.607779 2.930731 1.535509 0.000000 5.628001 1.215830 4.779731 4.433890 2.536326 1.517915 0.000000 4.148627 2.357453 6.085581 5.400668 3.903227 2.564217 1.483866 0.000000 8.511139 3.095208 3.161964 3.262519 1.527846 2.548879 3.152229 4.484993 0.000000 1.478561 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6.513289 10.143998 2.180760 4.175634 10.538363 5.457211 6.494541 4.172640 5.473321 1.105300 2.849228 10.357470 8.291272 7.753642 11.242568 9.850094 9.773443 2.533173 5.816921 7.496868 3.497945 5.831387 0.000000 2.757613 7.246769 10.320806 8.828290 8.185328 6.742875 6.280436 4.950466 8.431889 2.203144 2.966713 9.019774 3.975450 5.007923 2.835432 4.172470 1.103500 3.524819 8.748247 6.856577 6.156357 9.527180 8.096135 8.076699 2.563871 4.401420 6.004826 2.410319 4.703301 1.788924 0.000000 2.744052 8.282549 11.849077 10.454127 9.609115 8.184660 7.484823 6.074309 9.798926 2.178652 3.602677 10.567250 5.346460 5.732284 4.096545 4.598218 1.104055 2.783948 10.063983 8.344306 7.694085 10.881800 9.321982 9.519277 3.104443 5.969875 6.600068 3.872263 4.722797 1.791595 1.788057 0.000000 3.380833 9.650675 13.142886 11.419814 10.996976 9.468411 8.811069 7.339030 11.575245 2.175090 4.596335 11.767360 6.469957 6.998616 5.068292 5.740097 2.824441 1.104741 11.339043 9.275118 9.174207 12.668374 11.221813 11.415904 2.534474 7.028014 7.906266 4.597826 5.781074 2.664665 3.850802 3.134935 0.000000 2.634168 8.696264 12.526782 10.905746 10.328676 8.834344 7.999257 6.542599 11.011607 2.180936 3.837478 11.174510 5.917724 6.006560 4.602345 4.724960 3.516774 1.103035 10.508495 8.613186 8.742805 12.073781 10.602007 11.021641 2.497441 6.637407 6.807796 4.457569 4.626736 3.851113 4.363090 3.796091 1.793770 0.000000 2.639622 9.027487 13.021306 11.540007 10.732037 9.261339 8.363598 6.873807 11.179043 2.176338 4.028232 11.699186 6.299603 6.228720 4.939350 4.856709 2.813937 1.103986 10.980862 9.236194 9.033669 12.252791 10.668639 11.103334 3.091183 7.074817 6.994225 4.828219 4.620150 3.217639 3.809787 2.582324 1.793364 1.789628 0.000000 11.080171 5.939654 0.995638 2.376422 3.283766 4.475582 5.757616 7.052810 3.811247 11.669398 9.716043 1.965876 7.353202 8.260444 8.726225 9.499447 11.822902 13.071538 3.578493 4.480129 4.813672 3.470107 4.842681 4.053809 11.135636 6.671811 8.308295 9.119478 10.434119 12.390767 10.897945 12.482870 13.662082 13.087407 13.648951 0.000000 1.1069980 0.1330483 0.1247428 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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 8641 LenP2D= 27614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.23D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -843.690867345824 -843.714270883730 -0.023403537906 -843.994770019428 -0.280499135699 -843.893738251405 0.101031768024 -844.097566788103 -0.203828536698 -844.113529030461 -0.015962242358 -844.113909345967 -0.000380315507 -844.114139769747 -0.000230423779 -844.114149294486 -0.000009524740 -844.114204209717 -0.000054915231 -844.114203393949 0.000000815768 -844.114204567608 -0.000001173660 -844.114204596780 -0.000000029172 -844.114204622806 -0.000000026026 -844.114204625180 -0.000000002374 -844.114204625336 -0.000000000156 -844.114204625340 -0.000000000004 -844.114204625 17 8.409547298573e+02 -4.479110555651e+03 1.540207848341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34303609e+00 9.98769216e-01 -3.61759297e-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 36 8 8 8 8 6 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 0.013796528 -0.003212473 -0.001703448 -0.027906228 -0.069366649 0.022788678 -0.023703640 -0.021485220 -0.006467622 0.023369247 0.067119585 -0.000161690 0.001540348 -0.004285430 -0.012757869 -0.002692021 0.010569182 -0.001117482 0.025325564 0.060160929 -0.020489523 -0.004908394 -0.006365381 0.002359453 0.000193161 -0.009114065 0.013174260 0.003514691 -0.007318666 -0.001247082 -0.003387339 -0.008644275 0.003022088 -0.010928654 -0.053095085 0.000107858 -0.006258109 0.009212404 -0.002893044 -0.003864467 -0.010784147 0.003469256 0.002199431 0.003376446 -0.001215090 -0.001878343 0.000421492 0.000177310 -0.000831295 0.006985868 0.006999503 0.007466911 0.001406101 -0.005730089 0.001315615 0.012951605 0.005249394 0.000541337 -0.000942441 0.001448552 -0.000914246 -0.002114184 -0.001579259 -0.004789797 -0.000294982 -0.000393302 0.000321788 -0.000245088 -0.001054120 0.001404390 0.006918659 0.000904595 0.004242992 0.000914775 0.000591673 -0.001262515 0.001318089 -0.000431841 -0.001062178 0.001669633 -0.000473347 0.001351559 0.005119084 -0.001144637 0.003347264 -0.001775739 0.000229285 0.003019315 0.004905574 -0.002610916 -0.004440891 0.002007171 0.000274053 0.002693567 -0.004054664 0.000042516 0.003484834 0.005354889 -0.001777294 -0.002075598 -0.000715570 -0.003525744 -0.001025082 0.000031572 0.004651813 0.002800254 0.003370998 0.001283113 0.069366649 0.014231743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.129077672725 -844.129741231156 -0.000663558431 -844.129742278944 -0.000001047787 -844.129740463454 0.000001815490 -844.129747747844 -0.000007284390 -844.129812463757 -0.000064715913 -844.129812644286 -0.000000180530 -844.129812542678 0.000000101608 -844.129812706218 -0.000000163539 -844.129812709896 -0.000000003678 -844.129812710405 -0.000000000509 -844.129812710468 -0.000000000063 -844.129812710502 -0.000000000035 -844.129812711 13 8.400215731459e+02 -4.444749628114e+03 1.523612504320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 V V V V V V V -18.809170 -18.801166 -18.766710 -18.748742 -10.035663 -9.985650 -9.980856 -9.975602 -9.924535 -9.923248 -9.919660 -9.917248 -9.914893 -9.912505 -9.906786 -9.902565 -9.899431 -9.886480 -1.015584 -0.976922 -0.942922 -0.934334 -0.788912 -0.742861 -0.734950 -0.690663 -0.690297 -0.646215 -0.637667 -0.601077 -0.584303 -0.567266 -0.541022 -0.522295 -0.496862 -0.484581 -0.460950 -0.435423 -0.424127 -0.421503 -0.416655 -0.409823 -0.405811 -0.396151 -0.385888 -0.385026 -0.371487 -0.366801 -0.357838 -0.355291 -0.351085 -0.348771 -0.339315 -0.333548 -0.331734 -0.322303 -0.316418 -0.313226 -0.300306 -0.298559 -0.283594 -0.280520 -0.275025 -0.239697 -0.232013 -0.205908 -0.201067 -0.088932 -0.051103 -0.048755 -0.000482 0.038175 0.046384 0.076414 0.078277 0.094174 0.095520 0.099915 0.109158 0.114752 0.117931 0.125677 0.138426 0.140279 0.143375 0.148977 0.155110 0.155926 0.161355 0.165905 0.173406 0.178048 0.181459 0.185350 0.194344 0.197284 0.199631 0.206521 0.211886 0.219425 0.238815 0.248566 0.253232 0.256320 0.262178 0.269133 0.274071 0.283677 0.287789 0.290724 0.297225 0.307820 0.310566 0.317226 0.324529 0.329052 0.341116 0.344787 0.346486 0.358956 0.361205 0.371342 0.372934 0.386159 0.389109 0.396169 0.399285 0.408761 0.412592 0.423709 0.429589 0.444032 0.451846 0.461082 0.472842 0.475398 0.488835 0.500427 0.511426 0.521752 0.525138 0.554851 0.555529 0.576960 0.607478 0.613920 0.618263 0.641648 0.655801 0.665379 0.683166 0.713207 0.733117 0.760306 0.771708 0.798309 0.812556 0.817451 0.828316 0.835486 0.848035 0.863144 0.877342 0.897492 0.910711 0.938267 0.943063 0.949902 0.961037 0.989184 0.994255 1.008371 1.022051 1.039389 1.048047 1.072397 1.078952 1.103385 1.107537 1.118335 1.131603 1.142253 1.160009 1.170117 1.185749 1.192278 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-0.00919 0.00367 -0.00587 0.00074 -0.00106 0.00071 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 1.13235 0.85932 0.94501 0.91502 1.01516 1.12993 1.27993 0.21729 0.31955 0.45758 1.13253 0.85916 0.97366 0.87152 1.30085 1.09390 0.97176 0.42276 0.25465 0.35735 1.13237 0.85936 0.95438 0.89209 1.00689 1.21053 1.22566 0.23347 0.44243 0.46001 1.13254 0.85917 0.97657 0.85307 1.28857 1.04926 1.03812 0.44911 0.29277 0.30169 1.17427 0.81407 0.72339 0.59769 0.85271 0.91680 0.87139 0.04078 0.11593 0.03678 1.17423 0.81411 0.71989 0.68609 0.86122 0.89770 0.93313 0.09031 0.15086 0.22364 1.17464 0.81374 0.78845 0.36703 0.92669 0.85850 0.66927 0.03453 0.07254 0.18314 1.17433 0.81386 0.74869 0.47895 0.89918 0.90627 0.81241 -0.08846 -0.24761 0.20764 1.17424 0.81433 0.72462 0.70461 0.94317 0.92955 0.83440 0.23695 0.22471 0.12507 1.17451 0.81408 0.75016 0.53725 0.86471 0.74443 0.91393 0.03987 0.05371 0.08634 1.17449 0.81399 0.78057 0.30470 0.77055 0.95460 0.79533 -0.03318 -0.10882 0.16914 1.17473 0.81385 0.80915 0.26391 0.80907 0.81171 0.78628 0.08520 0.13964 0.15639 1.17439 0.81392 0.75083 0.59483 0.92785 0.92544 0.75185 0.06452 0.11983 0.22915 1.17441 0.81400 0.75588 0.55430 0.92412 0.93982 0.73759 0.06363 0.15841 0.21458 1.17430 0.81407 0.74389 0.53092 0.91507 0.91520 0.81165 0.05520 0.14751 0.27458 1.17434 0.81407 0.74756 0.56841 0.93375 0.90701 0.78990 0.07786 0.13730 0.24028 1.17423 0.81434 0.72622 0.68661 0.93258 0.90431 0.88149 0.23394 0.18930 0.14502 1.17423 0.81430 0.72587 0.69716 0.86686 0.92199 0.92894 0.13315 0.19901 0.22722 0.50219 0.21504 0.50272 0.22275 0.50888 0.25665 0.50929 0.24214 0.50891 0.24106 0.51040 0.28550 0.51813 0.28166 0.51754 0.23524 0.50970 0.21137 0.51586 0.24274 0.51121 0.23329 0.50782 0.27611 0.51091 0.24524 0.50756 0.26066 0.50805 0.28521 0.50887 0.25437 0.50789 0.26470 0.47343 0.14994 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 36 O O O O C 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 -0.271134 -0.238143 -0.417201 -0.240857 -0.143818 -0.551171 0.111453 0.294747 -0.711648 0.021020 0.378624 0.150094 -0.352608 -0.336742 -0.382394 -0.390460 -0.688021 -0.688719 0.282771 0.274534 0.234473 0.248568 0.250032 0.204094 0.200211 0.247224 0.278931 0.241403 0.255505 0.216072 0.243854 0.231776 0.206734 0.236758 0.227404 0.376633 0.00000 1.33960088e+00 1.26368883e+00 3.72892998e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4049 3.2120 0.0948 4.6818 -85.4800 -110.8965 -109.7237 2.7395 -2.8568 1.7786 16.5534 -8.8631 -7.6903 2.7395 -2.8568 1.7786 -22.1745 33.2590 26.3303 24.8141 77.3721 -18.4219 -3.9181 5.5896 13.4152 -17.9163 -8075.4603 -966.7989 -483.8814 -83.2344 262.5928 -35.4233 87.7951 112.4880 93.1176 -1715.3111 -1644.6317 -252.8335 19.8415 24.5950 23.3078 0 -844.1298127 6.823E-9 4.546E-5 12.307061,-6.5895005,-5.7175605,2.036779,-2.1239596,1.3223804 C01 [X(C14H18O4)] 1.3396009 1.2636888 0.0372893 @ 0.000005216 -0.000035490 -0.000007666 -0.000050919 0.000064471 0.000001713 0.000199284 0.000070803 -0.000043940 -0.000067499 0.000046692 -0.000012535 -0.000046955 0.000105661 -0.000075999 0.000070525 -0.000117571 -0.000035890 0.000060616 0.000070211 0.000039432 -0.000115742 -0.000067684 0.000007944 0.000000203 0.000008655 -0.000050800 0.000021009 0.000085427 0.000003131 -0.000105031 0.000056734 -0.000011405 -0.000085004 -0.000135492 0.000109978 0.000051925 -0.000004300 0.000000007 0.000015757 0.000025807 -0.000018210 0.000042418 0.000012265 -0.000007049 0.000048235 -0.000007759 0.000005371 -0.000013153 -0.000002885 -0.000024608 -0.000000802 0.000012143 0.000007441 0.000040922 -0.000070329 0.000037026 -0.000027036 0.000017029 0.000021354 -0.000018422 -0.000003752 0.000005826 0.000019504 -0.000006987 0.000021634 -0.000005884 -0.000012959 0.000035461 -0.000004998 -0.000030340 -0.000006594 -0.000023500 -0.000032469 0.000004995 -0.000004065 -0.000020579 0.000004917 -0.000001590 0.000005640 0.000005528 -0.000018313 -0.000028479 0.000007634 -0.000025477 0.000014325 -0.000000763 0.000003657 -0.000027178 0.000013420 0.000032656 0.000002513 -0.000002948 -0.000022733 0.000007274 -0.000016527 0.000012936 -0.000020781 -0.000008802 0.000009922 0.000004187 0.000017604 0.000001530 0.000011294 -0.000028029 0.000000806 0.000003902 0.000001348 232.1473999999999 AuxInfo=1/0/N:17,18,9,13,14,15,16,6,10,5,8,11,7,12,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:36OO1OO1CCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s7;s5;s1;s1;s3s4s5;s8;s8;s11s13;s11s14;s10;s10;s5;s6;s6;s9;s9;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000188527 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,9,13,14,15,16,6,10,5,8,11,7,12,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:36OO1OO1CCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s7;s5;s1;s1;s3s4s5;s8;s8;s11s13;s11s14;s10;s10;s5;s6;s6;s9;s9;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28801.inp" -scrdir="/scratch/" chk=000188527-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 000188527 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 16 16 16 16 12 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 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 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 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| 0.000229 0.000070 0.046356 0.016423 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.572110e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.9857396343 216 504 216 67 67 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 36 36 36 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 0 232.1473999999999 AuxInfo=1/0/N:17,18,9,13,14,15,16,6,10,5,8,11,7,12,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:36OO1OO1CCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s7;s5;s1;s1;s3s4s5;s8;s8;s11s13;s11s14;s10;s10;s5;s6;s6;s9;s9;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.420429 0.000000 10.424616 5.047117 0.000000 9.038809 4.925989 2.315125 0.000000 8.115141 2.797578 2.421677 2.488104 0.000000 6.660122 2.439866 3.766828 2.850056 1.540990 0.000000 5.726812 1.271250 4.950339 4.305954 2.558107 1.534695 0.000000 4.237070 2.405287 6.307901 5.309876 3.937864 2.604006 1.492355 0.000000 8.610150 3.287646 2.883043 3.614640 1.552361 2.570006 3.251375 4.545599 0.000000 1.496112 7.549342 11.098299 9.498778 8.896689 7.382705 6.692559 5.217465 9.422114 0.000000 1.393256 5.085043 9.043737 7.724810 6.724331 5.279062 4.339562 2.847917 7.245135 2.504043 0.000000 9.121315 4.217895 1.403814 1.253489 1.521297 2.513303 3.851537 5.097510 2.546574 9.744700 7.753510 0.000000 3.756954 3.703685 6.735854 5.315723 4.528844 3.007054 2.560051 1.420169 5.198150 4.376004 2.445203 5.403348 0.000000 3.670347 2.833140 7.460424 6.647930 5.063853 3.903662 2.511401 1.426473 5.525924 4.945157 2.444555 6.339519 2.443493 0.000000 2.500297 4.871195 8.133364 6.618610 5.935951 4.415596 3.850067 2.466366 6.542107 2.968708 1.421619 6.788323 1.408817 2.829047 0.000000 2.374382 4.232018 8.737649 7.728441 6.346798 5.064063 3.807602 2.460305 6.797641 3.769069 1.422995 7.550844 2.821886 1.399139 2.460470 0.000000 2.484615 7.945426 11.246528 9.706874 9.075412 7.601484 7.033709 5.621324 9.390665 1.538410 3.196559 9.924035 4.699764 5.483125 3.394543 4.427789 0.000000 2.398500 8.755394 12.500536 10.888605 10.283852 8.775785 7.993938 6.507966 10.847303 1.531287 3.699316 11.145678 5.783408 6.037746 4.393936 4.734100 2.562368 0.000000 8.341614 2.424462 2.691638 3.123796 1.109474 2.161422 2.640727 4.115686 2.153581 9.250743 6.954103 2.128918 4.950944 5.036873 6.332890 6.390872 9.568143 10.560190 0.000000 6.675964 3.102076 3.954585 2.477712 2.183597 1.108743 2.161507 2.913029 3.504739 7.288780 5.338437 2.588459 3.022882 4.242872 4.364673 5.281009 7.648286 8.638159 2.641096 0.000000 6.512113 3.217999 4.170923 3.101808 2.183226 1.107041 2.177699 2.814961 2.712959 7.086884 5.176619 2.929916 2.832468 4.173774 4.167162 5.171309 7.100761 8.553317 3.070483 1.763872 0.000000 9.676094 4.028037 2.548356 3.975436 2.201836 3.526672 4.203870 5.569000 1.101755 10.514326 8.307622 2.784424 6.273885 6.485527 7.628733 7.795186 10.488470 11.930217 2.501600 4.348048 3.753519 0.000000 8.120881 2.729370 3.880123 4.522513 2.177140 2.801418 2.929404 4.146196 1.102746 9.048958 6.782417 3.486827 5.001444 4.903392 6.270616 6.182376 9.018620 10.431002 2.460992 3.861063 2.983621 1.790636 0.000000 8.608726 4.033390 3.276602 3.681105 2.204980 2.838858 3.710919 4.783832 1.105878 9.283722 7.283076 2.851785 5.177940 5.860553 6.460769 7.014477 9.094214 10.760155 3.088186 3.743046 2.533483 1.791329 1.795125 0.000000 2.123250 7.435950 10.636021 8.886076 8.544343 7.005943 6.480956 5.064701 9.210241 1.109319 2.677502 9.252483 4.045460 5.036549 2.689706 4.042442 2.192869 2.172183 8.924778 6.763405 6.726943 10.298589 8.955578 9.065401 0.000000 4.648262 4.063336 6.151040 4.520933 4.156442 2.642654 2.802350 2.187360 4.904000 5.022078 3.428895 4.778650 1.095060 3.443900 2.156439 3.916824 5.216377 6.468587 4.757065 2.493514 2.264664 5.963947 4.936271 4.751902 4.529941 0.000000 4.548872 2.472807 7.449654 6.949330 5.095105 4.205016 2.678517 2.167461 5.461074 5.911144 3.444749 6.470507 3.426865 1.094858 3.923668 2.175434 6.455555 6.898891 4.868513 4.655590 4.641118 6.309263 4.713343 5.959367 6.064019 4.339470 0.000000 2.801541 5.829826 8.613983 6.905512 6.559940 5.027932 4.722660 3.447748 7.185374 2.676169 2.197711 7.238472 2.164487 3.922405 1.093489 3.460322 2.958003 4.138378 7.063563 4.856258 4.635209 8.275933 7.025213 6.977683 2.141808 2.463206 5.016889 0.000000 2.547268 4.903425 9.641899 8.740766 7.244170 6.043449 4.692403 3.460857 7.630055 4.042572 2.167825 8.504809 3.915704 2.181893 3.440694 1.094138 4.762821 4.703706 7.193405 6.290240 6.197248 8.584742 6.922122 7.900521 4.514397 5.010489 2.536326 4.352974 0.000000 3.445213 8.873387 11.876789 10.217758 9.802603 8.319013 7.892233 6.513288 10.143997 2.180759 4.175633 10.538363 5.457211 6.494540 4.172639 5.473320 1.105299 2.849228 10.357469 8.291272 7.753641 11.242567 9.850094 9.773442 2.533172 5.816921 7.496868 3.497945 5.831387 0.000000 2.757613 7.246769 10.320805 8.828290 8.185328 6.742874 6.280436 4.950465 8.431888 2.203143 2.966712 9.019774 3.975450 5.007923 2.835432 4.172469 1.103500 3.524819 8.748247 6.856577 6.156357 9.527179 8.096135 8.076698 2.563871 4.401420 6.004826 2.410319 4.703301 1.788923 0.000000 2.744052 8.282550 11.849077 10.454128 9.609115 8.184660 7.484824 6.074309 9.798926 2.178652 3.602677 10.567250 5.346461 5.732285 4.096545 4.598218 1.104054 2.783947 10.063983 8.344306 7.694085 10.881800 9.321983 9.519277 3.104442 5.969876 6.600068 3.872264 4.722798 1.791594 1.788057 0.000000 3.380833 9.650675 13.142886 11.419814 10.996976 9.468411 8.811070 7.339030 11.575244 2.175090 4.596335 11.767360 6.469958 6.998617 5.068292 5.740097 2.824441 1.104741 11.339043 9.275119 9.174207 12.668374 11.221813 11.415903 2.534474 7.028014 7.906266 4.597826 5.781075 2.664665 3.850802 3.134934 0.000000 2.634167 8.696264 12.526782 10.905746 10.328676 8.834344 7.999258 6.542599 11.011606 2.180936 3.837477 11.174509 5.917724 6.006561 4.602344 4.724959 3.516773 1.103035 10.508494 8.613187 8.742805 12.073780 10.602008 11.021641 2.497440 6.637407 6.807796 4.457569 4.626736 3.851112 4.363089 3.796090 1.793770 0.000000 2.639623 9.027487 13.021306 11.540008 10.732037 9.261339 8.363598 6.873807 11.179043 2.176338 4.028232 11.699186 6.299604 6.228720 4.939350 4.856709 2.813937 1.103986 10.980861 9.236195 9.033669 12.252791 10.668640 11.103334 3.091182 7.074817 6.994226 4.828219 4.620151 3.217639 3.809787 2.582324 1.793364 1.789627 0.000000 11.080172 5.939655 0.995639 2.376422 3.283766 4.475582 5.757616 7.052811 3.811247 11.669398 9.716044 1.965877 7.353202 8.260444 8.726225 9.499447 11.822903 13.071538 3.578494 4.480129 4.813673 3.470107 4.842682 4.053809 11.135637 6.671811 8.308296 9.119478 10.434119 12.390767 10.897945 12.482871 13.662082 13.087407 13.648952 0.000000 C14H18O4 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 0 232.1473999999999 AuxInfo=1/0/N:17,18,9,13,14,15,16,6,10,5,8,11,7,12,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:36OO1OO1CCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s7;s5;s1;s1;s3s4s5;s8;s8;s11s13;s11s14;s10;s10;s5;s6;s6;s9;s9;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1069979 0.1330483 0.1247428 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= 10440 NPrTT= 53082 LenC2= 8641 LenP2D= 27614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.23D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -843.712116116916 -843.849200077286 -0.137083960371 -843.949136336553 -0.099936259267 -843.275871185375 0.673265151177 -844.072407397280 -0.796536211905 -844.127664918881 -0.055257521600 -844.129506030864 -0.001841111984 -844.129694352534 -0.000188321670 -844.129710997947 -0.000016645413 -844.129716051247 -0.000005053300 -844.129790541401 -0.000074490154 -844.129790207737 0.000000333664 -844.129790846683 -0.000000638945 -844.129790906147 -0.000000059464 -844.129790926800 -0.000000020653 -844.129790927416 -0.000000000616 -844.129790927531 -0.000000000115 -844.129790927576 -0.000000000045 -844.129790927563 0.000000000013 -844.129790928 19 8.400217374176e+02 -4.444749959820e+03 1.523612691841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754472. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 5.62D+02 1.92D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 2.56D+02 2.73D+00. 108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 6.19D-01 7.70D-02. 108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 2.47D-04 1.34D-03. 69 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 2.67D-08 1.52D-05. 7 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 2.65D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 1.08D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 510 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.901 14.708 156.474 0.755 1.098 102.806 440.151 51.502 332.151 2.166 4.108 159.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2154.900S 2017-10-25T12:38:28.000+02:00 -18.80917 -18.80116 -18.76671 -18.74873 -10.03566 -9.98564 -9.98085 -9.97560 -9.92453 -9.92325 -9.91966 -9.91725 -9.91489 -9.91250 -9.90678 -9.90256 -9.89943 -9.88649 -1.01558 -0.97692 -0.94292 -0.93433 -0.78891 -0.74286 -0.73495 -0.69066 -0.69029 -0.64621 -0.63767 -0.60108 -0.58430 -0.56727 -0.54102 -0.52229 -0.49686 -0.48458 -0.46095 -0.43542 -0.42412 -0.42150 -0.41665 -0.40982 -0.40581 -0.39615 -0.38589 -0.38503 -0.37149 -0.36680 -0.35784 -0.35529 -0.35108 -0.34877 -0.33932 -0.33355 -0.33173 -0.32230 -0.31642 -0.31322 -0.30031 -0.29856 -0.28359 -0.28052 -0.27502 -0.23970 -0.23201 -0.20591 -0.20106 -0.08893 -0.05110 -0.04876 -0.00048 0.03818 0.04639 0.07642 0.07829 0.09418 0.09552 0.09992 0.10916 0.11475 0.11793 0.12568 0.13844 0.14028 0.14337 0.14898 0.15511 0.15593 0.16136 0.16590 0.17341 0.17805 0.18146 0.18535 0.19436 0.19730 0.19964 0.20653 0.21189 0.21942 0.23883 0.24858 0.25323 0.25633 0.26219 0.26916 0.27409 0.28368 0.28780 0.29073 0.29723 0.30785 0.31057 0.31722 0.32452 0.32905 0.34113 0.34480 0.34650 0.35898 0.36120 0.37131 0.37295 0.38619 0.38912 0.39617 0.39928 0.40878 0.41259 0.42375 0.42959 0.44404 0.45185 0.46109 0.47285 0.47540 0.48883 0.50043 0.51143 0.52177 0.52514 0.55485 0.55553 0.57696 0.60749 0.61393 0.61827 0.64165 0.65579 0.66539 0.68318 0.71320 0.73314 0.76033 0.77171 0.79832 0.81256 0.81745 0.82832 0.83549 0.84804 0.86314 0.87734 0.89750 0.91071 0.93826 0.94308 0.94990 0.96104 0.98919 0.99426 1.00837 1.02206 1.03937 1.04804 1.07240 1.07895 1.10338 1.10754 1.11834 1.13161 1.14226 1.16001 1.17015 1.18576 1.19229 1.22795 1.24321 1.26218 1.27857 1.33961 1.36670 1.43161 1.48432 1.58436 1.68580 1.69561 1.80134 22.29408 22.41241 22.47400 22.49957 22.56192 22.57577 22.59206 22.60994 22.62574 22.63622 22.68210 22.69370 22.72193 22.77922 41.45593 41.53154 41.55364 41.56299 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 36 O O O O C 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 -0.271201 -0.238171 -0.417193 -0.240845 -0.144001 -0.551020 0.111506 0.294931 -0.711608 0.021318 0.378661 0.150123 -0.352836 -0.336807 -0.382362 -0.390496 -0.688159 -0.688782 0.282809 0.274477 0.234459 0.248568 0.250034 0.204105 0.200134 0.247243 0.278965 0.241378 0.255507 0.216073 0.243861 0.231789 0.206727 0.236771 0.227409 0.376634 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 18 O O O O C C C C C C C C C C C C C C -0.271201 -0.238171 -0.040560 -0.240845 0.138807 -0.042084 0.111506 0.294931 -0.008901 0.221452 0.378661 0.150123 -0.105593 -0.057842 -0.140983 -0.134989 0.003565 -0.017875 0.00000 -1.33700714e+00 -1.18301528e+00 4.53364327e-01 2.67900630e+02 1.47078887e+01 1.56473579e+02 7.55107723e-01 1.09788573e+00 1.02805701e+02 -8.1475 -2.4769 -0.0010 -0.0006 -0.0004 5.2282 22.7924 27.4131 42.0926 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 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|A|A|A 22.7845 27.4043 42.0666 47.4171 67.2284 76.0834 94.4220 117.9669 136.5611 176.9615 182.3431 204.6194 221.2180 234.0940 259.3872 274.8194 303.6535 330.0945 353.6863 358.3992 412.7646 414.4971 460.5028 470.8907 491.4929 523.2867 544.4190 573.7741 602.0576 618.5026 631.9387 694.7175 724.6601 736.6137 772.0223 811.5523 833.1693 849.4643 853.1074 891.8638 919.6509 924.8166 927.0535 939.1282 955.2322 991.1499 996.7346 1006.2621 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