Gaussian 09 GINC-KIMIK2032 CBGUSER 000246100 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:9,7,5,4,16,15,6,14,13,8,17,12,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:35OO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s10;s11;s11;s12;s13;s14s15;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30045.inp" -scrdir="/scratch/" chk=000246100.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 000246100 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 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 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 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 8 10 10 17 5 6 18 19 7 20 21 8 22 23 9 24 25 26 27 28 29 30 11 12 13 14 17 15 31 16 32 16 33 34 35 1.4651 1.3768 1.2092 1.2115 1.5345 1.5331 1.1076 1.1081 1.5352 1.1075 1.1071 1.5244 1.1107 1.1077 1.5269 1.1077 1.1078 1.1051 1.1041 1.0959 1.096 1.0961 1.4908 1.4052 1.4038 1.4023 1.5016 1.398 1.0942 1.3979 1.0958 1.3974 1.0906 1.0906 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 1 1 1 6 6 26 7 7 7 28 28 29 1 1 2 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 3 3 12 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 2 11 11 12 13 13 14 17 17 15 31 31 16 32 32 16 33 33 15 34 34 12 35 35 118.0081 111.1874 109.7765 109.7175 110.0818 109.9138 106.0332 111.4156 109.9751 110.054 109.7563 109.7736 105.7087 110.8596 110.2007 110.3463 109.5331 110.0131 105.7634 111.6283 109.925 109.8945 109.6866 109.6772 105.8661 109.2017 100.8341 108.813 113.5731 112.8144 110.8448 111.1764 111.6682 111.6486 107.3802 107.3694 107.3624 121.5742 111.0421 127.3604 124.4263 115.6078 119.9651 119.2898 122.8674 117.8409 120.2173 119.5831 120.1981 120.6605 118.7727 120.566 119.9799 119.8177 120.2023 119.8849 119.9365 120.1786 121.4112 122.0363 116.5514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 2 2 10 10 13 13 10 10 12 12 11 11 17 17 11 11 14 14 11 11 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 6 26 27 2 11 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 12 13 12 13 14 17 14 17 15 31 15 31 16 32 16 32 3 35 3 35 16 33 16 33 15 34 15 34 14 34 14 34 -81.2005 158.9439 42.3321 -0.3789 -178.7439 -179.9624 58.1071 -57.9555 -57.909 -179.8395 64.0979 58.2364 -63.6941 -179.7567 -179.7446 -58.3143 58.1204 58.3795 179.8097 -63.7556 -58.0577 63.3726 179.8073 179.9897 58.039 -58.0926 -57.9533 -179.904 63.9644 57.8208 -64.1299 179.7386 -171.3529 -59.6914 67.5183 66.8251 178.4866 -54.3037 -49.0237 62.6379 -170.1525 179.9679 -60.1235 60.0862 -57.9441 61.9645 -177.8257 57.925 177.8336 -61.9567 -30.1129 150.2182 151.6396 -28.0293 179.7951 -0.7157 -0.5497 178.9395 -179.8356 0.5983 0.4797 -179.0864 0.2301 -179.4463 -179.2847 1.0389 170.0359 -10.3383 -10.4679 169.1579 -0.083 179.9825 179.4804 -0.4541 0.1643 -179.8332 179.8349 -0.1626 -0.2385 179.759 179.6957 -0.3068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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= 8100 LenP2D= 25906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.11D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00295 0.00300 0.00315 0.00394 0.00411 0.00752 0.00784 0.01464 0.01698 0.01813 0.02023 0.02080 0.02083 0.02090 0.02114 0.02120 0.02128 0.03431 0.03493 0.03495 0.03675 0.04778 0.04807 0.04816 0.04839 0.05004 0.05491 0.05550 0.05584 0.05925 0.07080 0.08113 0.08312 0.08381 0.08395 0.11726 0.12029 0.12174 0.12236 0.12257 0.13703 0.15176 0.15899 0.15995 0.16000 0.16002 0.16011 0.16014 0.16057 0.21711 0.21902 0.21910 0.21925 0.22002 0.22038 0.22537 0.22900 0.23665 0.24476 0.24980 0.25141 0.28165 0.28967 0.29073 0.29472 0.29948 0.30257 0.31342 0.32536 0.32787 0.32805 0.32838 0.32851 0.32862 0.32871 0.32889 0.32925 0.33129 0.33241 0.33880 0.34122 0.34143 0.34150 0.34257 0.34393 0.34749 0.34801 0.38022 0.39232 0.41486 0.43982 0.45531 0.45763 0.47394 0.51743 0.58801 0.76620 1.00565 RFO step: Lambda=-2.48805244D-08. 1 2 3 0.00178627 0.00000179 0.00000000 0.00000114 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.83380 2.63579 2.37515 2.38599 2.92048 2.92391 2.09782 2.09705 2.92121 2.09709 2.09753 2.89846 2.09055 2.09287 2.91747 2.09625 2.09596 2.08316 2.08745 2.08898 2.09094 2.09073 2.84232 2.70906 2.68526 2.68773 2.83763 2.66160 2.06817 2.65858 2.07044 2.67496 2.06956 2.06969 2.09109 2.03073 1.96529 1.90575 1.90588 1.91484 1.91020 1.85881 1.97451 1.90734 1.90951 1.90683 1.90639 1.85548 1.94530 1.91230 1.91398 1.90461 1.90956 1.87678 1.96996 1.90592 1.90498 1.91185 1.91237 1.85521 1.93989 1.80526 1.89065 1.95540 1.94051 1.92688 1.94572 1.93760 1.93720 1.88114 1.88131 1.87809 2.14002 1.98447 2.15770 2.21114 1.99354 2.07847 2.07347 2.18088 2.02762 2.11550 2.05806 2.10963 2.12091 2.04378 2.11845 2.09150 2.09151 2.10018 2.08622 2.09762 2.09930 2.13528 2.11095 2.03686 -1.50056 2.68130 0.63625 -0.03239 -3.12771 3.13109 1.00249 -1.02248 -1.02061 3.13397 1.10900 1.00543 -1.12317 3.13504 3.13078 -1.04256 1.01356 1.00444 3.11429 -1.11278 -1.02920 1.08065 3.13677 3.14092 1.00999 -1.01133 -1.01337 3.13888 1.11756 1.00957 -1.12136 3.14050 -3.09946 -1.08938 1.07603 1.06938 3.07946 -1.03832 -0.97968 1.03040 -3.08737 3.13990 -1.04569 1.04237 -1.01568 1.08191 -3.11322 1.01314 3.11073 -1.08440 -0.33804 2.79421 2.85037 -0.30057 3.11011 -0.08654 -0.02173 3.06480 -3.11072 0.02887 0.02230 -3.12129 0.00390 3.13583 -3.08741 0.04452 3.08648 -0.06990 -0.10887 3.01793 -0.00449 3.13581 3.13917 -0.00372 0.01397 -3.13757 -3.11755 0.01410 -0.01370 3.13784 3.12919 -0.00245 -0.00001 -0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00002 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 -0.00004 -0.00004 -0.00010 -0.00008 -0.00002 -0.00001 -0.00009 -0.00006 -0.00001 -0.00005 0.00000 -0.00003 -0.00001 -0.00002 -0.00006 -0.00004 0.00000 0.00002 -0.00004 -0.00001 0.00006 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00008 0.00006 0.00002 0.00007 -0.00009 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00008 -0.00005 -0.00002 -0.00006 0.00012 -0.00008 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00014 0.00015 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00004 -0.00004 -0.00013 0.00017 0.00079 0.00086 0.00098 -0.00027 -0.00039 -0.00013 -0.00013 -0.00011 -0.00013 -0.00013 -0.00011 -0.00018 -0.00018 -0.00016 0.00070 0.00078 0.00085 0.00069 0.00076 0.00084 0.00070 0.00078 0.00085 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00102 0.00096 0.00091 0.00095 0.00090 0.00084 0.00093 0.00088 0.00082 0.00001 0.00002 0.00000 0.00004 0.00005 0.00003 0.00002 0.00003 0.00002 0.00016 0.00040 0.00005 0.00029 0.00054 0.00086 0.00030 0.00061 -0.00045 -0.00033 -0.00023 -0.00011 -0.00013 0.00003 -0.00042 -0.00026 -0.00004 0.00000 0.00027 0.00031 -0.00002 -0.00004 -0.00013 -0.00015 -0.00012 -0.00014 -0.00028 -0.00030 0.00019 0.00021 0.00021 0.00023 0.00003 -0.00005 -0.00002 0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00009 0.00001 0.00002 -0.00006 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00006 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00004 0.00003 0.00002 -0.00008 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00003 0.00000 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-0.00015 -0.00006 -0.00001 -0.00007 0.00000 -0.00003 -0.00001 -0.00001 -0.00008 -0.00002 -0.00002 0.00005 -0.00005 -0.00003 0.00005 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00005 -0.00010 0.00006 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00012 -0.00002 0.00000 -0.00015 0.00011 -0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00015 0.00020 -0.00004 0.00005 -0.00003 -0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00006 -0.00008 0.00014 0.00038 0.00051 0.00059 -0.00058 -0.00073 -0.00011 -0.00009 -0.00007 -0.00012 -0.00010 -0.00009 -0.00012 -0.00010 -0.00008 0.00146 0.00151 0.00160 0.00142 0.00148 0.00157 0.00141 0.00147 0.00156 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 0.00124 0.00120 0.00109 0.00119 0.00115 0.00105 0.00116 0.00111 0.00101 0.00011 0.00011 0.00010 0.00014 0.00014 0.00013 0.00013 0.00013 0.00012 0.00037 0.00073 0.00022 0.00058 0.00054 0.00103 0.00017 0.00066 -0.00046 -0.00038 -0.00013 -0.00005 -0.00002 -0.00003 -0.00047 -0.00048 0.00060 0.00076 0.00108 0.00124 -0.00006 -0.00010 -0.00015 -0.00018 -0.00017 -0.00015 -0.00016 -0.00013 0.00021 0.00018 0.00025 0.00022 2.83378 2.63579 2.37514 2.38607 2.92048 2.92391 2.09781 2.09706 2.92119 2.09708 2.09753 2.89844 2.09051 2.09287 2.91745 2.09625 2.09596 2.08316 2.08744 2.08896 2.09092 2.09071 2.84220 2.70907 2.68525 2.68775 2.83748 2.66154 2.06817 2.65851 2.07044 2.67493 2.06956 2.06969 2.09102 2.03071 1.96527 1.90580 1.90583 1.91481 1.91025 1.85882 1.97450 1.90730 1.90954 1.90684 1.90641 1.85547 1.94527 1.91233 1.91398 1.90465 1.90946 1.87684 1.96993 1.90596 1.90498 1.91184 1.91238 1.85520 1.94001 1.80524 1.89065 1.95525 1.94062 1.92682 1.94571 1.93759 1.93720 1.88115 1.88132 1.87809 2.13987 1.98467 2.15766 2.21119 1.99350 2.07846 2.07345 2.18093 2.02761 2.11551 2.05805 2.10962 2.12092 2.04374 2.11849 2.09151 2.09150 2.10018 2.08623 2.09762 2.09929 2.13522 2.11086 2.03701 -1.50018 2.68180 0.63683 -0.03297 -3.12844 3.13098 1.00240 -1.02256 -1.02073 3.13387 1.10891 1.00531 -1.12327 3.13496 3.13223 -1.04104 1.01517 1.00586 3.11577 -1.11121 -1.02779 1.08212 3.13833 3.14095 1.01002 -1.01132 -1.01339 3.13886 1.11752 1.00955 -1.12138 3.14047 -3.09822 -1.08818 1.07712 1.07057 3.08061 -1.03727 -0.97852 1.03152 -3.08637 3.14002 -1.04558 1.04247 -1.01554 1.08205 -3.11309 1.01326 3.11085 -1.08428 -0.33767 2.79494 2.85058 -0.29999 3.11065 -0.08551 -0.02157 3.06546 -3.11118 0.02849 0.02217 -3.12134 0.00388 3.13580 -3.08788 0.04404 3.08708 -0.06914 -0.10779 3.01917 -0.00455 3.13571 3.13902 -0.00390 0.01380 -3.13771 -3.11771 0.01397 -0.01349 3.13803 3.12944 -0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.009551 0.001786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.638788e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 8 10 10 17 5 6 18 19 7 20 21 8 22 23 9 24 25 26 27 28 29 30 11 12 13 14 17 15 31 16 32 16 33 34 35 1.4996 1.3948 1.2569 1.2626 1.5455 1.5473 1.1101 1.1097 1.5458 1.1097 1.11 1.5338 1.1063 1.1075 1.5439 1.1093 1.1091 1.1024 1.1046 1.1054 1.1065 1.1064 1.5041 1.4336 1.421 1.4223 1.5016 1.4085 1.0944 1.4069 1.0956 1.4155 1.0952 1.0952 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 1 1 1 6 6 26 7 7 7 28 28 29 1 1 2 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 3 3 12 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 2 11 11 12 13 13 14 17 17 15 31 31 16 32 32 16 33 33 15 34 34 12 35 35 116.3521 112.6026 109.1916 109.1989 109.7123 109.4465 106.5021 113.1309 109.2823 109.407 109.2534 109.2278 106.3113 111.4574 109.5668 109.663 109.1259 109.4099 107.5318 112.8706 109.2012 109.1474 109.5408 109.5708 106.2956 111.1476 103.4335 108.3264 112.0361 111.1831 110.4019 111.4814 111.0162 110.9936 107.7816 107.7912 107.6068 122.614 113.7019 123.6273 126.6892 114.2212 119.0876 118.8011 124.9555 116.174 121.209 117.9182 120.8727 121.5194 117.1001 121.3781 119.8342 119.8345 120.3313 119.5318 120.1849 120.2808 122.3425 120.9483 116.7037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 2 2 10 10 13 13 10 10 12 12 11 11 17 17 11 11 14 14 11 11 31 31 12 12 32 32 13 13 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 6 26 27 2 11 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 12 13 12 13 14 17 14 17 15 31 15 31 16 32 16 32 3 35 3 35 16 33 16 33 15 34 15 34 14 34 14 -85.9757 153.627 36.4543 -1.8559 -179.2044 179.3985 57.4383 -58.584 -58.4766 179.5632 63.5409 57.607 -64.3532 179.6245 179.3802 -59.7342 58.0729 57.5499 178.4354 -63.7575 -58.9687 61.9168 179.7239 179.9617 57.8683 -57.9451 -58.0619 179.8447 64.0313 57.844 -64.2494 179.9373 -177.5862 -62.4169 61.6519 61.2708 176.4401 -59.4911 -56.1315 59.0377 -176.8935 179.9033 -59.9136 59.7234 -58.1944 61.9888 -178.3742 58.0484 178.2315 -62.1315 -19.3683 160.0966 163.314 -17.2211 178.1962 -4.9585 -1.2453 175.5999 -178.2312 1.6541 1.2778 -178.837 0.2236 179.6699 -176.8956 2.5507 176.8423 -4.0048 -6.238 172.9149 -0.2572 179.6687 179.861 -0.2132 0.8003 -179.7694 -178.6224 0.8079 -0.7851 179.7851 179.2894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:9,7,5,4,16,15,6,14,13,8,17,12,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:35OO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s10;s11;s11;s12;s13;s14s15;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258498 0.000000 3.796325 5.410267 0.000000 3.794679 4.437629 6.548236 0.000000 4.963709 5.381903 7.241193 1.534475 0.000000 2.437084 3.193743 5.238766 1.533127 2.530930 0.000000 6.289501 6.701972 8.620869 2.536123 1.535241 3.897475 0.000000 1.465068 2.710694 4.940697 2.517685 3.882283 1.524421 5.053805 0.000000 7.495301 7.783512 9.502016 3.895779 2.533040 5.063967 1.526867 6.375682 0.000000 1.376757 1.209156 4.264110 4.556645 5.578215 3.137220 6.964098 2.436447 8.077412 0.000000 2.364730 2.423305 3.640140 5.904635 6.848890 4.418575 8.289466 3.737376 9.335782 1.490828 0.000000 2.853741 3.652649 2.370446 6.363644 7.220797 4.862091 8.686692 4.301906 9.670030 2.562366 1.405170 0.000000 3.577026 2.897351 4.799545 6.998551 7.944112 5.560592 9.361936 4.826025 10.400577 2.449958 1.403800 2.432212 0.000000 4.225793 4.821028 2.803207 7.761052 8.579772 6.256770 10.058238 5.684669 10.998144 3.824250 2.422636 1.402347 2.792429 0.000000 4.743771 4.282109 5.022274 8.286035 9.192368 6.810792 10.642115 6.089460 11.640380 3.753229 2.429058 2.809249 1.397970 2.419334 0.000000 5.003983 5.076834 4.199154 8.619880 9.474989 7.107407 10.956359 6.449943 11.913235 4.290338 2.802736 2.433085 2.420586 1.397864 1.397364 0.000000 2.707192 4.199655 1.211510 5.714616 6.484654 4.303323 7.914569 3.952596 8.856875 3.063145 2.553371 1.501648 3.830268 2.487659 4.309728 3.786111 0.000000 4.052867 5.132941 6.547899 1.107574 2.175184 2.177909 2.765158 2.755105 4.186756 5.061109 6.333150 6.650567 7.501517 8.032098 8.745292 8.978482 5.848898 0.000000 4.138455 4.394853 7.318439 1.108094 2.174815 2.176149 2.767060 2.750137 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0.000000 7.767010 8.300693 9.984445 4.281867 2.842459 5.308254 2.198421 6.687927 1.106478 8.446125 9.657157 10.029632 10.692235 11.356515 11.933929 12.243002 9.297080 4.468886 4.809383 3.166917 2.615167 5.506687 5.196309 2.547444 3.108547 6.860794 7.082661 1.786998 0.000000 7.775777 7.793610 10.407514 4.280848 2.840578 5.301524 2.198048 6.686958 1.106364 8.190453 9.455125 10.045437 10.303753 11.358733 11.578995 12.070046 9.561730 4.812310 4.468254 2.615412 3.161385 5.197346 5.483259 3.108130 2.548355 7.094719 6.852598 1.787015 1.785753 0.000000 3.926094 2.425910 5.851178 6.891512 7.886718 5.636398 9.193877 4.900783 10.285169 2.582584 2.161770 3.441764 1.094430 3.903986 2.182536 3.442202 4.756842 7.520835 6.741166 7.530746 8.243853 5.116021 6.112814 9.672948 9.073914 5.709999 4.627795 11.213415 10.602600 10.054458 0.000000 5.015366 5.848321 2.413431 8.619010 9.456934 7.095940 10.957162 6.496961 11.904086 4.771628 3.435506 2.154778 3.904880 1.095631 3.442564 2.187423 2.610936 8.891636 9.088320 9.389621 9.211392 7.016099 6.753869 11.175425 11.322725 6.770942 7.053394 12.948497 11.753784 11.893168 4.998918 0.000000 5.801969 4.849503 6.151977 9.182662 10.124892 7.799861 11.514987 7.054704 12.542012 4.628304 3.452922 3.943388 2.172074 3.433992 1.095166 2.183768 5.439453 9.757521 9.153890 9.756204 10.333935 7.309811 8.055882 11.977840 11.483858 7.729789 6.955710 13.520098 12.754085 12.287095 2.514909 4.356012 0.000000 6.215876 6.153786 4.856231 9.899853 10.793137 8.388227 12.279229 7.682811 13.257252 5.440521 3.944219 3.458020 3.437914 2.174451 2.183285 1.095235 4.656308 10.329951 10.133389 10.550379 10.750365 8.076564 8.320351 12.629742 12.460237 8.154007 7.920420 14.292850 13.266573 13.102772 4.352356 2.528071 2.520845 0.000000 2.157460 4.021675 2.062931 5.106529 5.945736 3.660339 7.398041 3.297618 8.399824 2.856247 2.827375 2.229951 4.231081 3.465254 4.986340 4.681420 1.106560 5.281579 5.755725 6.088297 5.654089 3.903551 3.153551 7.522603 7.854097 3.485647 4.197072 9.407571 8.238674 8.542751 4.931878 3.707435 6.067550 5.618766 0.000000 1.0012992 0.1530432 0.1403390 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= 194 195 195 195 195 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 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= 8000 LenP2D= 25478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.48D-04 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= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.573078274376 -768.693149751887 -0.120071477510 -768.782848093001 -0.089698341115 -768.229312417352 0.553535675650 -768.903753567511 -0.674441150159 -768.948009542323 -0.044255974813 -768.950502580753 -0.002493038430 -768.950623861011 -0.000121280258 -768.950643377412 -0.000019516401 -768.950645726269 -0.000002348856 -768.950705762485 -0.000060036217 -768.950705776536 -0.000000014051 -768.950705870599 -0.000000094063 -768.950705901475 -0.000000030877 -768.950705914439 -0.000000012964 -768.950705914818 -0.000000000379 -768.950705914817 0.000000000001 -768.950705914817 0.000000000000 -768.950705915 18 7.659804344795e+02 -4.055095131250e+03 1.389203299308e+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. -5.41198224e-02 1.45407995e-01 6.94273826e-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 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 0.008901037 0.011333320 -0.012712895 -0.016317936 -0.020119884 0.066081942 0.017161861 0.002454310 -0.073024085 0.001272769 -0.002758711 -0.000269394 -0.002469563 0.003722987 0.001408387 -0.001004714 -0.001555658 0.003715781 -0.000837454 -0.000310492 0.000033901 0.000086119 0.003466947 -0.004628146 -0.006211338 -0.000466451 0.000329018 0.017844619 0.013676212 -0.048663753 -0.006130592 -0.001207773 0.012757121 -0.010148508 0.002949922 -0.008489655 0.000590642 -0.001146520 0.011069830 0.007849894 -0.001229071 -0.010349793 0.005470470 0.000367765 0.011058007 0.009167999 -0.001424296 -0.007663717 -0.012409895 -0.005235680 0.058117615 -0.000255793 0.000243118 -0.001606607 -0.000143210 -0.000570717 0.001224167 0.000125006 -0.000037401 0.001794520 -0.000063704 0.000621449 -0.002031095 -0.001191575 0.003299425 -0.000110068 -0.000720235 0.003009578 -0.001556156 0.000777387 0.000520941 -0.001157996 0.000912626 -0.000041578 0.001067653 -0.006941336 -0.000958941 0.003124491 -0.002814695 -0.000391597 0.000768384 -0.006776497 0.000674480 0.000504013 0.001528818 -0.001974520 -0.006306970 0.002180036 -0.004269455 0.004668005 -0.001545857 0.000063486 -0.000068424 -0.001903614 -0.000137517 -0.000099317 0.002296993 0.000106802 0.002237446 0.003121563 -0.000555337 -0.000763505 -0.001401324 -0.002119140 -0.000458704 0.073024085 0.013399066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.963932677707 -768.964238223046 -0.000305545339 -768.964236996403 0.000001226643 -768.964239298874 -0.000002302471 -768.964359090010 -0.000119791136 -768.964358483471 0.000000606539 -768.964359389474 -0.000000906002 -768.964359393405 -0.000000003932 -768.964359437109 -0.000000043703 -768.964359439172 -0.000000002064 -768.964359439301 -0.000000000129 -768.964359439363 -0.000000000062 -768.964359439347 0.000000000016 -768.964359439 13 7.651036076472e+02 -4.009874419213e+03 1.367145004289e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816957 -18.769320 -18.765210 -10.042066 -9.984629 -9.960960 -9.950674 -9.940738 -9.932919 -9.931813 -9.929706 -9.927038 -9.904258 -9.900667 -9.893240 -9.892436 -9.882086 -1.017284 -0.954325 -0.938978 -0.804738 -0.740091 -0.720453 -0.706883 -0.700006 -0.654719 -0.612433 -0.599347 -0.572796 -0.539495 -0.532652 -0.521601 -0.512551 -0.483170 -0.454112 -0.440463 -0.433457 -0.420823 -0.412741 -0.403615 -0.399327 -0.396976 -0.382197 -0.374257 -0.368751 -0.367431 -0.359183 -0.349896 -0.340489 -0.330941 -0.327940 -0.322649 -0.315719 -0.305797 -0.293107 -0.291119 -0.285688 -0.279816 -0.261430 -0.254139 -0.248356 -0.239373 -0.206991 -0.118151 -0.084735 -0.023040 -0.013287 0.039791 0.076843 0.082781 0.089831 0.095097 0.099915 0.102726 0.116031 0.122228 0.125683 0.128998 0.142335 0.147079 0.148453 0.151386 0.157197 0.162968 0.174514 0.176193 0.181303 0.183290 0.188659 0.194327 0.200776 0.204953 0.210285 0.219216 0.224152 0.232466 0.241938 0.245416 0.248565 0.254306 0.270148 0.273441 0.276638 0.282836 0.288269 0.296775 0.299946 0.308311 0.316165 0.320476 0.321881 0.330285 0.339959 0.346514 0.348278 0.351859 0.358339 0.361276 0.372350 0.380058 0.385880 0.403138 0.407972 0.415154 0.417700 0.424692 0.432382 0.436793 0.451595 0.454934 0.472118 0.482546 0.489619 0.500343 0.510438 0.526864 0.536750 0.554629 0.582610 0.597950 0.604589 0.622535 0.640722 0.664271 0.698128 0.701350 0.715170 0.725137 0.739692 0.763247 0.834963 0.838545 0.847745 0.854812 0.879014 0.894435 0.905658 0.927068 0.938853 0.953475 0.964150 0.968744 0.990191 0.992848 0.994082 0.996444 1.019513 1.051452 1.076268 1.081612 1.095066 1.126406 1.137343 1.140437 1.151089 1.159364 1.181408 1.204884 1.223181 1.234349 1.258273 1.274173 1.290374 1.352356 1.449912 1.474787 1.656302 1.693805 1.761622 22.257649 22.472254 22.474468 22.531603 22.544777 22.553985 22.584845 22.593765 22.636425 22.659598 22.664254 22.672500 22.679280 22.757432 41.507014 41.521475 41.551480 29.115486 29.116978 29.117432 15.955913 15.955060 15.958740 15.953780 15.953661 15.955523 15.955584 15.954158 15.954162 15.957188 15.958253 15.958398 15.958838 15.957712 2.481091 2.660201 2.808821 1.529337 1.401770 1.570890 1.666195 1.471386 1.538001 1.656479 1.549159 1.526554 1.457183 1.460459 1.272080 1.480066 1.459007 1.243743 1.518940 1.132508 1.495115 1.329330 1.734711 1.369462 1.260315 1.160971 1.424907 1.978492 1.293949 1.250631 1.315771 1.473754 1.492911 1.405833 1.406661 1.222129 1.686967 1.137730 1.469062 1.433532 1.027946 2.119668 1.451369 1.375459 2.309924 2.304466 1.838843 1.682420 1.865366 1.835788 2.184824 1.170817 0.994842 1.341906 1.290588 1.777974 1.082465 1.167118 1.351154 1.241866 1.304698 1.148226 1.131271 1.315920 1.174438 1.361399 1.265959 1.529088 0.883914 1.552659 1.298175 1.254900 1.253519 1.470690 1.275172 1.245533 1.357265 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105.849357 105.844179 105.839984 7.651036076472D+02 PT2490.300S 2018-01-31T10:59:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 -0.279658 -0.204904 -0.177371 -0.380948 -0.358008 -0.378420 -0.357674 -0.324114 -0.707808 0.157477 0.159821 0.209446 -0.357307 -0.343553 -0.221949 -0.220682 -0.206930 0.196469 0.201840 0.198203 0.195309 0.241006 0.208431 0.197570 0.198216 0.228389 0.233991 0.219791 0.214240 0.214556 0.269747 0.276398 0.242618 0.241774 0.214035 0.00000 -9.96096 -9.95067 -9.94074 -9.93292 -9.93181 -9.92971 -9.92704 -9.90426 -9.90067 -9.89324 -9.89244 -9.88209 -1.01728 -0.95433 -0.93898 -0.80474 -0.74009 -0.72045 -0.70688 -0.70001 -0.65472 -0.61243 -0.59935 -0.57280 -0.53950 -0.53265 -0.52160 -0.51255 -0.48317 -0.45411 -0.44046 -0.43346 -0.42082 -0.41274 -0.40362 -0.39933 -0.39698 -0.38220 -0.37426 -0.36875 -0.36743 -0.35918 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13241 0.85926 0.94899 0.90697 1.02273 1.21122 1.18026 0.23386 0.42662 0.36393 1.13253 0.85916 0.97455 0.86328 1.26006 1.05599 1.05971 0.41147 0.38476 0.24677 1.13257 0.85913 0.97943 0.86586 1.31877 0.93057 1.10520 0.42233 0.35216 0.24850 1.17430 0.81424 0.72297 0.62572 0.85194 0.88535 0.91638 0.05591 0.13541 0.18176 1.17432 0.81424 0.72510 0.61380 0.86246 0.87432 0.91337 0.05182 0.12949 0.19326 1.17428 0.81422 0.72614 0.61316 0.86385 0.87574 0.92846 0.06676 0.11907 0.19457 1.17431 0.81429 0.72456 0.60750 0.85596 0.87999 0.91372 0.07154 0.12249 0.19040 1.17446 0.81409 0.74895 0.63379 0.67084 0.92463 0.97467 0.02996 0.14080 0.20274 1.17426 0.81436 0.72489 0.68500 0.90102 0.88280 0.91587 0.19839 0.16802 0.22934 1.17460 0.81379 0.80184 0.26135 0.88377 0.74443 0.82089 0.07417 0.15165 0.08961 1.17436 0.81381 0.75068 0.51314 0.88270 0.78780 0.92649 -0.03047 0.22063 -0.17780 1.17439 0.81382 0.75357 0.49607 0.91558 0.77239 0.90490 -0.10320 0.22043 -0.17184 1.17440 0.81399 0.75649 0.55933 0.91813 0.73540 0.95135 0.03514 0.21917 0.16969 1.17440 0.81400 0.75719 0.55947 0.90918 0.72879 0.96511 0.04756 0.21241 0.16414 1.17443 0.81412 0.75902 0.53144 0.92609 0.73865 0.93447 0.04855 0.23212 0.06003 1.17443 0.81413 0.75863 0.53141 0.94462 0.74086 0.91549 0.14783 0.23403 -0.03979 1.17464 0.81385 0.79598 0.52188 0.97971 0.64205 0.85995 0.18286 0.17123 0.07326 0.51332 0.29672 0.51272 0.28920 0.51321 0.29255 0.51320 0.29569 0.51170 0.25440 0.51209 0.28018 0.51406 0.29064 0.51398 0.28924 0.51526 0.25572 0.50968 0.25426 0.51122 0.27166 0.51077 0.27863 0.51079 0.27795 0.50959 0.21333 0.50804 0.21249 0.51452 0.24462 0.51442 0.24530 0.50989 0.25900 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 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 -0.286245 -0.248272 -0.214515 -0.363983 -0.352180 -0.376259 -0.354747 -0.314929 -0.693959 0.183885 0.138657 0.223899 -0.333087 -0.332261 -0.218931 -0.221630 -0.215423 0.189963 0.198079 0.194245 0.191119 0.233900 0.207737 0.195301 0.196777 0.229018 0.236059 0.217122 0.210591 0.211256 0.277085 0.279470 0.240856 0.240286 0.231116 0.00000 -2.09863244e-01 7.80939460e-02 7.84349543e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5334 0.1985 1.9936 2.0733 -80.1811 -102.3270 -117.5219 -3.8516 9.6705 1.3615 19.8289 -2.3170 -17.5119 -3.8516 9.6705 1.3615 185.6573 -57.3098 134.3357 22.0728 -21.1734 45.2987 12.4720 -26.5700 24.4111 5.3742 -8282.1883 -475.7034 -1415.1923 -393.7336 250.1472 -332.1317 15.1125 383.9466 43.3364 -1631.4711 -1666.1207 -266.6075 8.3861 71.1492 -117.0740 0 -768.9643594 4.185E-9 1.371E-5 14.7423112,-1.7226556,-13.0196556,-2.8635356,7.1897638,1.0122463 C01 [X(C14H18O3)] -0.2098632 0.0780939 0.7843495 @ -0.000006786 0.000010666 0.000017964 0.000004927 0.000014622 -0.000037914 0.000007667 -0.000010735 -0.000023514 -0.000005679 0.000002617 -0.000005947 -0.000004227 -0.000006783 0.000004100 -0.000001784 -0.000007328 0.000003759 0.000005288 -0.000000903 -0.000003001 0.000010020 -0.000024198 0.000001794 0.000001035 -0.000006437 0.000001152 0.000027520 -0.000011457 -0.000003497 -0.000025310 0.000010501 0.000027975 -0.000015046 -0.000022167 -0.000049227 0.000012488 0.000006416 -0.000006964 0.000027073 0.000008153 0.000021903 -0.000014415 0.000003140 -0.000006468 -0.000023379 0.000006043 -0.000006295 -0.000006983 0.000010267 0.000080528 0.000002752 -0.000006572 -0.000005393 -0.000003641 0.000004485 -0.000001059 0.000002574 0.000001997 0.000001243 0.000000774 -0.000005170 0.000004179 -0.000007526 0.000006311 -0.000002898 0.000005699 0.000004600 -0.000003935 -0.000002410 -0.000003941 0.000000933 -0.000000571 0.000000725 -0.000000732 -0.000007036 -0.000004069 -0.000003919 0.000004783 0.000004904 -0.000004749 0.000005356 -0.000003054 0.000000193 0.000002372 -0.000002711 0.000009338 -0.000000429 0.000003207 0.000000872 -0.000000521 0.000005859 -0.000001221 -0.000005573 -0.000003944 -0.000000375 -0.000000032 0.000012211 -0.000001433 -0.000001930 0.000000455 0.000003978 0.000012953 0.000002291 -0.000011372 216.1479999999999 AuxInfo=1/0/N:9,7,5,4,16,15,6,14,13,8,17,12,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:35OO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s10;s11;s11;s12;s13;s14s15;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000246100 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:9,7,5,4,16,15,6,14,13,8,17,12,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:35OO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s10;s11;s11;s12;s13;s14s15;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30722.inp" -scrdir="/scratch/" chk=000246100-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 000246100 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 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 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 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| 0.000147 0.000049 0.093956 0.026556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.090994e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1108.6614521334 206 480 206 63 63 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 0 216.1479999999999 AuxInfo=1/0/N:9,7,5,4,16,15,6,14,13,8,17,12,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:35OO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s10;s11;s11;s12;s13;s14s15;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327004 0.000000 4.032656 5.678125 0.000000 3.876604 4.488785 7.132649 0.000000 5.074502 5.526934 7.895787 1.545452 0.000000 2.502174 3.345167 5.711848 1.547267 2.573040 0.000000 6.419488 6.791512 9.344440 2.579731 1.545838 3.958579 0.000000 1.499583 2.752939 5.291040 2.546144 3.930520 1.533798 5.125871 0.000000 7.648954 7.943561 10.262099 3.957960 2.574526 5.147517 1.543858 6.468094 0.000000 1.394800 1.256874 4.452847 4.618306 5.706770 3.239979 7.074551 2.459897 8.237399 0.000000 2.427835 2.436360 3.743253 6.012682 7.015461 4.547903 8.446060 3.808655 9.536551 1.504092 0.000000 2.952354 3.750297 2.424377 6.621744 7.550420 5.100778 9.028480 4.444938 10.060140 2.625641 1.433571 0.000000 3.665152 2.815929 4.884634 7.030263 8.018246 5.642992 9.407226 4.893246 10.483450 2.456657 1.420980 2.460679 0.000000 4.353838 4.886946 2.815142 8.036987 8.929204 6.509804 10.421998 5.851143 11.413477 3.888189 2.458176 1.422286 2.809723 0.000000 4.862289 4.220964 5.082857 8.368543 9.318938 6.935735 10.741988 6.193219 11.777943 3.781117 2.465161 2.848251 1.408456 2.438476 0.000000 5.141396 5.086551 4.221854 8.815404 9.730455 7.310754 11.206728 6.599412 12.209299 4.345977 2.848999 2.468664 2.443598 1.406860 1.415527 0.000000 2.857058 4.416985 1.262614 6.164191 7.009492 4.685165 8.478315 4.199804 9.463272 3.194390 2.603197 1.501606 3.874608 2.482305 4.344755 3.799372 0.000000 4.155144 5.168177 7.227131 1.110119 2.179161 2.187491 2.810700 2.773661 4.247734 5.132319 6.484131 6.966151 7.587439 8.386089 8.898870 9.254307 6.359790 0.000000 4.183108 4.322264 7.812156 1.109710 2.178952 2.183752 2.803818 2.780668 4.243604 4.714110 6.193712 7.002485 7.044476 8.402962 8.431985 9.038891 6.752708 1.778671 0.000000 5.204104 5.251407 8.030691 2.180051 1.109733 2.794637 2.180015 4.221860 2.802398 5.579364 6.847075 7.474250 7.727400 8.804510 9.013150 9.501626 7.085744 3.094632 2.535592 0.000000 5.190376 5.973859 7.475185 2.181840 1.109968 2.805747 2.179857 4.223457 2.800373 5.945511 7.120712 7.451408 8.234506 8.799863 9.461124 9.717616 6.724324 2.532160 3.095683 1.776355 0.000000 2.753816 2.852917 5.913098 2.182748 2.816356 1.106273 4.252663 2.165242 5.277123 3.004207 4.283188 4.994196 5.216354 6.344484 6.516431 7.005810 4.812171 3.100135 2.527040 2.582100 3.153705 0.000000 2.717791 4.028156 5.105733 2.184900 2.805206 1.107497 4.252256 2.169817 5.269605 3.630531 4.694994 4.940332 5.932660 6.318856 7.112154 7.280668 4.235712 2.545601 3.099433 3.118714 2.581174 1.785645 0.000000 6.591300 7.256383 9.420364 2.805838 2.179007 4.249636 1.109288 5.241185 2.181664 7.419560 8.788055 9.285527 9.829967 10.695265 11.159982 11.556124 8.624254 2.579722 3.123670 3.094017 2.534357 4.788226 4.450573 0.000000 6.602944 6.675400 9.866650 2.805532 2.178193 4.242784 1.109134 5.241153 2.181937 7.130390 8.568430 9.304098 9.410022 10.699241 10.783446 11.375444 8.908850 3.134980 2.572130 2.532250 3.093363 4.432899 4.782160 1.775148 0.000000 2.057188 3.739601 5.334199 2.841180 4.273090 2.199199 5.313582 1.102359 6.709713 3.279135 4.452558 4.865899 5.608807 6.242620 6.829790 7.101389 4.400151 2.615905 3.182789 4.803337 4.453246 3.099026 2.529474 5.195472 5.499879 0.000000 2.123829 2.419416 6.135278 2.823263 4.262409 2.190249 5.294063 1.104629 6.695338 2.575802 4.028216 4.938919 4.851970 6.286993 6.216694 6.834126 4.979310 3.151379 2.602358 4.450824 4.796460 2.515793 3.097608 5.472767 5.174421 1.812287 0.000000 8.578359 8.846773 11.280959 4.776997 3.537905 6.088629 2.203505 7.321477 1.105440 9.186050 10.525682 11.080426 11.454879 12.448496 12.772329 13.235787 10.483203 4.936981 4.930033 3.818041 3.817274 6.263891 6.261584 2.529523 2.528991 7.493581 7.474677 0.000000 7.767011 8.300693 9.984445 4.281867 2.842460 5.308254 2.198421 6.687928 1.106479 8.446126 9.657157 10.029632 10.692236 11.356515 11.933930 12.243003 9.297080 4.468886 4.809383 3.166917 2.615168 5.506687 5.196310 2.547444 3.108547 6.860795 7.082661 1.786998 0.000000 7.775777 7.793610 10.407515 4.280847 2.840578 5.301524 2.198048 6.686959 1.106363 8.190454 9.455126 10.045437 10.303754 11.358733 11.578995 12.070046 9.561731 4.812310 4.468254 2.615413 3.161386 5.197346 5.483260 3.108129 2.548355 7.094719 6.852598 1.787014 1.785753 0.000000 3.926095 2.425910 5.851178 6.891513 7.886718 5.636399 9.193877 4.900783 10.285169 2.582584 2.161770 3.441764 1.094430 3.903986 2.182536 3.442202 4.756842 7.520836 6.741166 7.530746 8.243853 5.116021 6.112815 9.672949 9.073914 5.710000 4.627796 11.213416 10.602601 10.054459 0.000000 5.015366 5.848321 2.413431 8.619010 9.456933 7.095939 10.957162 6.496961 11.904086 4.771627 3.435506 2.154777 3.904879 1.095631 3.442564 2.187423 2.610936 8.891636 9.088320 9.389620 9.211391 7.016098 6.753869 11.175425 11.322724 6.770942 7.053394 12.948496 11.753784 11.893168 4.998917 0.000000 5.801968 4.849502 6.151976 9.182662 10.124891 7.799860 11.514987 7.054703 12.542012 4.628302 3.452920 3.943388 2.172074 3.433992 1.095166 2.183767 5.439452 9.757521 9.153889 9.756203 10.333934 7.309811 8.055881 11.977840 11.483858 7.729789 6.955709 13.520097 12.754085 12.287095 2.514908 4.356012 0.000000 6.215876 6.153786 4.856231 9.899853 10.793137 8.388226 12.279229 7.682810 13.257252 5.440520 3.944218 3.458019 3.437913 2.174452 2.183284 1.095234 4.656308 10.329950 10.133388 10.550378 10.750364 8.076564 8.320351 12.629741 12.460237 8.154007 7.920420 14.292850 13.266574 13.102772 4.352355 2.528071 2.520845 0.000000 2.157459 4.021674 2.062931 5.106529 5.945737 3.660339 7.398042 3.297617 8.399824 2.856247 2.827375 2.229950 4.231080 3.465253 4.986339 4.681420 1.106560 5.281579 5.755725 6.088297 5.654089 3.903551 3.153551 7.522603 7.854097 3.485648 4.197072 9.407571 8.238675 8.542752 4.931878 3.707434 6.067548 5.618765 0.000000 C14H18O3 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 0 216.1479999999999 AuxInfo=1/0/N:9,7,5,4,16,15,6,14,13,8,17,12,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:35OO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s10;s11;s11;s12;s13;s14s15;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0012993 0.1530432 0.1403390 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= 8000 LenP2D= 25478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.48D-04 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= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.592464743240 -768.698306822882 -0.105842079642 -768.755127567832 -0.056820744950 -768.289552374332 0.465575193500 -768.933757827430 -0.644205453098 -768.958940654687 -0.025182827257 -768.963768923359 -0.004828268672 -768.964267319473 -0.000498396114 -768.964290237212 -0.000022917738 -768.964295131902 -0.000004894690 -768.964373944658 -0.000078812757 -768.964374053891 -0.000000109233 -768.964374164295 -0.000000110404 -768.964374227010 -0.000000062714 -768.964374234016 -0.000000007007 -768.964374234638 -0.000000000621 -768.964374234681 -0.000000000043 -768.964374234733 -0.000000000051 -768.964374235 18 7.651034885707e+02 -4.009874160038e+03 1.367144845100e+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=231748331. 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= 9.01D-15 1.00D-09 XBig12= 4.12D+02 1.00D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 1.54D+02 1.61D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 5.38D-01 7.40D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 2.70D-04 1.53D-03. 62 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 4.58D-08 2.25D-05. 4 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 2.93D-12 1.89D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 7.91D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 488 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.657 -4.218 169.526 -17.289 4.840 101.332 334.914 3.228 383.177 -41.091 22.564 163.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1909.200S 2018-01-31T11:07:14.000+01:00 -18.81695 -18.76931 -18.76521 -10.04206 -9.98463 -9.96096 -9.95067 -9.94074 -9.93293 -9.93182 -9.92971 -9.92705 -9.90426 -9.90067 -9.89324 -9.89244 -9.88209 -1.01728 -0.95433 -0.93897 -0.80475 -0.74009 -0.72045 -0.70688 -0.70001 -0.65472 -0.61243 -0.59935 -0.57280 -0.53950 -0.53266 -0.52160 -0.51255 -0.48317 -0.45411 -0.44047 -0.43346 -0.42082 -0.41274 -0.40362 -0.39933 -0.39698 -0.38220 -0.37426 -0.36875 -0.36744 -0.35918 -0.34990 -0.34049 -0.33094 -0.32795 -0.32265 -0.31572 -0.30580 -0.29311 -0.29112 -0.28569 -0.27982 -0.26143 -0.25413 -0.24836 -0.23937 -0.20700 -0.11815 -0.08473 -0.02304 -0.01329 0.03978 0.07684 0.08278 0.08981 0.09508 0.09991 0.10272 0.11603 0.12223 0.12569 0.12900 0.14233 0.14707 0.14845 0.15137 0.15720 0.16298 0.17451 0.17619 0.18130 0.18328 0.18866 0.19433 0.20077 0.20495 0.21028 0.21921 0.22415 0.23247 0.24193 0.24540 0.24856 0.25428 0.27009 0.27343 0.27663 0.28282 0.28824 0.29677 0.29995 0.30830 0.31615 0.32046 0.32187 0.33028 0.33997 0.34651 0.34828 0.35188 0.35834 0.36129 0.37233 0.38005 0.38583 0.40313 0.40794 0.41515 0.41771 0.42468 0.43238 0.43678 0.45160 0.45492 0.47212 0.48254 0.48963 0.50034 0.51045 0.52686 0.53674 0.55464 0.58263 0.59795 0.60460 0.62253 0.64075 0.66429 0.69814 0.70139 0.71518 0.72514 0.73970 0.76326 0.83496 0.83854 0.84774 0.85481 0.87901 0.89443 0.90565 0.92706 0.93881 0.95347 0.96415 0.96873 0.99019 0.99285 0.99409 0.99644 1.01951 1.05148 1.07627 1.08161 1.09507 1.12637 1.13734 1.14042 1.15109 1.15936 1.18141 1.20488 1.22318 1.23434 1.25828 1.27416 1.29039 1.35235 1.44993 1.47479 1.65630 1.69380 1.76162 22.25765 22.47225 22.47446 22.53160 22.54478 22.55398 22.58484 22.59377 22.63642 22.65959 22.66425 22.67250 22.67927 22.75743 41.50702 41.52147 41.55149 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 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 -0.286270 -0.248252 -0.214493 -0.364013 -0.352234 -0.376094 -0.354686 -0.315074 -0.694053 0.183937 0.138476 0.223983 -0.333007 -0.332275 -0.218932 -0.221624 -0.215495 0.189976 0.198095 0.194258 0.191136 0.233853 0.207686 0.195290 0.196772 0.229073 0.236085 0.217144 0.210611 0.211283 0.277073 0.279471 0.240869 0.240298 0.231134 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 C C C C C C C C C C C C C C -0.286270 -0.248252 -0.214493 0.024058 0.033161 0.065445 0.037376 0.150083 -0.055015 0.183937 0.138476 0.223983 -0.055934 -0.052804 0.021938 0.018674 0.015639 0.00000 -2.55601408e-01 -7.71908842e-01 6.42001249e-02 2.22656805e+02 -4.21778826e+00 1.69525745e+02 -1.72890909e+01 4.84047034e+00 1.01332411e+02 -10.1054 0.0004 0.0006 0.0009 4.5871 10.2214 14.6193 26.4150 32.2956 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 12.9845 26.1433 32.0022 43.3066 68.7219 82.9558 102.4651 112.8920 119.4686 131.0398 183.2125 198.6101 233.0123 236.5096 252.0010 269.7822 313.7726 358.6442 398.4637 416.7032 439.0554 464.7312 489.6653 539.1892 629.1076 672.7667 678.5185 726.4171 745.8933 750.1094 762.8641 794.3972 803.6632 824.2329 882.1326 890.3584 900.8586 914.9261 976.0441 990.0874 1002.4314 1008.4791 1017.6274 1025.4341 1041.3298 1063.2936 1065.2784 1080.7348 1095.0382 1121.4366 1166.0423 1175.5516 1201.0632 1203.5467 1234.3604 1236.6168 1255.3463 1270.1467 1282.3207 1292.7679 1293.8537 1297.5208 1340.1392 1354.4770 1359.9849 1369.4362 1390.5910 1400.3158 1430.1883 1450.7913 1464.6110 1465.5769 1470.7082 1473.4494 1477.9995 1482.0553 1488.5043 1561.7279 1580.7502 1604.5683 1618.0256 2955.7456 2960.0471 2969.4249 2973.0896 2989.5150 2993.5957 3009.5389 3020.8138 3026.0028 3032.8372 3054.5477 3069.5677 3072.8256 3106.6991 3136.0914 3148.0316 3160.2758 3172.5184 3.9842 4.9584 2.4432 2.9001 3.7623 3.4136 3.9565 2.2847 2.9168 2.2523 3.5483 4.7394 1.4181 2.0887 4.5663 4.0721 5.1993 4.4167 8.7591 3.0974 3.6354 3.8558 4.0024 5.2833 6.3594 5.3983 4.9946 1.0699 1.2358 2.3789 2.4562 1.6094 1.4732 4.3685 2.6438 1.2670 3.2785 1.3753 1.7068 1.1592 1.4550 3.9508 1.3898 4.0622 3.1845 2.7641 2.8843 2.2343 2.1968 2.6495 1.7880 1.0663 2.2418 1.4672 3.0768 1.3298 1.2695 1.6525 1.0519 1.2080 1.1665 1.1509 1.4100 1.6327 1.7473 1.4901 1.2154 2.5977 2.2384 1.1099 1.0712 1.0762 2.3812 1.0817 1.0423 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