Gaussian 09 GINC-KIMIK2103 CBGUSER 000145701 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.1806999999999 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,3,8,9,4,5,6,7,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;;;s4;s5;s4;s5;s8s10;s9s11;s8s12;s9s13;s8;s9;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30811.inp" -scrdir="/scratch/" chk=000145701.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145701 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 12 12 12 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 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 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 0 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 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 2 3 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 6 7 6 7 20 21 6 10 12 7 11 13 14 16 18 15 17 19 14 22 15 23 16 24 17 25 26 27 28 29 30 31 32 33 34 35 1.2466 1.2285 1.5373 1.5193 1.0961 1.0958 1.4543 1.3946 1.395 1.4911 1.3767 1.377 1.3949 1.395 1.4916 1.3949 1.395 1.4915 1.395 1.0853 1.3949 1.0851 1.395 1.0868 1.3948 1.0858 1.0869 1.0868 1.0868 1.0868 1.0952 1.0954 1.0944 1.0954 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 20 6 6 10 7 7 11 1 1 3 2 2 3 14 14 16 15 15 17 4 4 14 5 5 15 4 4 16 5 5 17 8 8 10 9 9 11 8 8 12 9 9 13 8 8 8 30 30 31 9 9 9 33 33 34 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 20 21 20 21 21 10 12 12 11 13 13 3 4 4 3 5 5 16 18 18 17 19 19 14 22 22 15 23 23 16 24 24 17 25 25 10 26 26 11 27 27 12 28 28 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.9063 106.1509 108.4257 108.1646 106.5441 110.6405 120.0058 119.9846 120.0096 118.6806 118.6712 122.6482 119.8139 120.4306 119.7404 122.4696 118.961 118.5537 119.9945 119.9986 120.0069 119.9913 119.9998 120.0089 119.9995 122.6466 117.3539 118.6772 122.7753 118.5387 119.9935 121.447 118.5595 118.678 122.0787 119.2422 120.0028 120.6533 119.3438 120.0058 120.6695 119.3246 120.0001 120.6771 119.3227 119.9995 120.6836 119.3168 111.159 111.1328 110.0659 106.9865 108.6912 108.7046 111.1396 111.1557 110.0687 106.9923 108.697 108.6863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 20 20 21 21 6 6 20 20 21 21 10 10 12 12 6 6 12 12 6 6 10 10 11 11 13 13 7 7 13 13 7 7 11 11 16 16 18 18 14 14 18 18 14 14 14 16 16 16 17 17 19 19 15 15 19 19 15 15 15 17 17 17 4 4 22 22 5 5 23 23 4 4 24 24 5 5 25 25 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 10 10 10 10 12 12 12 12 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 1 4 1 4 1 4 2 5 2 5 2 5 1 3 1 3 14 22 14 22 16 24 16 24 2 3 2 3 15 23 15 23 17 25 17 25 10 26 10 26 12 28 12 28 30 31 32 30 31 32 11 27 11 27 13 29 13 29 33 34 35 33 34 35 8 26 8 26 9 27 9 27 8 28 8 28 9 29 9 29 -2.8059 178.5982 117.9191 -60.6768 -123.1798 58.2243 -31.3643 150.091 -151.0206 30.4347 90.0012 -88.5434 -178.5803 0.0069 1.3963 179.9834 179.9912 0.0687 0.0146 -179.9079 -179.9822 0.0197 -0.0056 179.9962 -148.5872 30.0095 31.3865 -150.0168 179.9849 1.0763 0.0124 -178.8963 -179.9837 0.385 -0.0112 -179.6424 0.0205 179.887 179.972 -0.1615 -0.0115 -179.906 -179.963 0.1425 -149.7581 -30.7156 89.763 30.1934 149.2359 -90.2855 0.0164 179.8885 179.963 -0.1649 -0.0152 179.8038 -179.9617 -0.1427 30.7052 149.7573 -89.7703 -149.3483 -30.2962 90.1763 -0.0221 -179.8903 179.9045 0.0362 -0.0147 -179.8886 178.9407 -0.9331 0.004 179.8999 -179.9977 -0.1018 0.0124 -179.8091 179.6543 -0.1672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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= 10731 NPrTT= 55062 LenC2= 8929 LenP2D= 28651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.82D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00504 0.00876 0.00884 0.01236 0.01377 0.01634 0.01638 0.01956 0.01998 0.02126 0.02132 0.02150 0.02154 0.02156 0.02157 0.02158 0.02160 0.02172 0.02187 0.02286 0.02307 0.02328 0.02406 0.03223 0.03881 0.05315 0.06329 0.07109 0.07156 0.07320 0.07325 0.09338 0.12493 0.14809 0.15570 0.15722 0.15965 0.15987 0.15995 0.16000 0.16001 0.16002 0.16005 0.16011 0.16057 0.16082 0.16198 0.19304 0.21863 0.22003 0.22672 0.22752 0.22948 0.23392 0.23725 0.24684 0.24916 0.24979 0.25026 0.26744 0.29112 0.31380 0.32934 0.33171 0.33376 0.33793 0.34057 0.34195 0.34202 0.34213 0.34289 0.34306 0.34359 0.34723 0.35149 0.35181 0.35183 0.35190 0.35209 0.35365 0.35724 0.36057 0.38072 0.41257 0.42330 0.42521 0.43463 0.44943 0.45275 0.46157 0.46473 0.46544 0.47121 0.48030 0.49594 0.51007 0.80550 0.89184 RFO step: Lambda=-1.23132356D-07. 1 2 3 0.00166922 0.00000128 0.00000000 0.00000072 0.00000009 0.00000009 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 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 2.39751 2.39800 2.92106 2.91982 2.08230 2.08245 2.82108 2.68775 2.69005 2.82058 2.68764 2.69028 2.68257 2.68880 2.86619 2.68240 2.68876 2.86618 2.66358 2.06950 2.66379 2.06964 2.65500 2.06948 2.65478 2.06948 2.07192 2.07191 2.07246 2.07253 2.08673 2.08567 2.09329 2.08567 2.08662 2.09334 1.99252 1.86213 1.92098 1.92095 1.86253 1.90394 2.14174 2.06661 2.07479 2.14398 2.06519 2.07400 2.08238 2.12164 2.07908 2.08211 2.12101 2.08001 2.06331 2.11157 2.10820 2.06289 2.11103 2.10909 2.09625 2.10200 2.08434 2.09659 2.10350 2.08274 2.10412 2.06243 2.11664 2.10466 2.06250 2.11602 2.11693 2.08228 2.08396 2.11721 2.08270 2.08328 2.11087 2.08206 2.09025 2.11099 2.08240 2.08979 1.94695 1.94797 1.93327 1.88946 1.86993 1.87283 1.94791 1.94783 1.93242 1.88982 1.87218 1.87022 -1.78326 1.37122 0.34268 -2.78603 2.40615 -0.72256 -1.78331 1.36913 2.40664 -0.72411 0.34295 -2.78779 3.04437 -0.11041 -0.08586 3.04255 -3.13353 -0.02925 -0.00335 3.10093 3.14075 0.00211 0.01008 -3.12857 3.05424 -0.09845 -0.08141 3.04908 -3.13771 -0.02510 -0.00209 3.11052 -3.13917 -0.00145 0.00812 -3.13735 0.01465 -3.12297 -3.11113 0.03444 -0.00782 3.13180 3.11798 -0.02558 -2.57927 -0.46306 1.62259 0.57855 2.69476 -1.50277 0.00237 -3.13779 3.12386 -0.01630 0.00371 -3.13722 -3.11780 0.02446 0.46610 2.58336 -1.61812 -2.69612 -0.57887 1.50283 -0.00915 3.12846 -3.11381 0.02380 -0.00314 3.13702 -3.11609 0.02406 -0.00445 3.13912 3.13410 -0.00551 -0.00903 3.13190 3.13655 -0.00571 0.00001 -0.00008 -0.00008 0.00006 0.00003 -0.00002 -0.00001 -0.00004 0.00003 -0.00004 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00002 0.00002 0.00004 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00006 -0.00004 0.00006 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00011 0.00000 -0.00002 -0.00003 -0.00001 0.00003 -0.00008 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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0.00018 0.00022 0.00022 0.00022 0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00005 0.00004 0.00006 -0.00015 -0.00015 -0.00015 -0.00016 -0.00016 -0.00016 0.00004 0.00007 0.00011 0.00013 -0.00001 0.00004 0.00000 0.00005 0.00017 0.00015 0.00009 0.00007 -0.00009 -0.00011 -0.00002 -0.00004 0.00006 -0.00007 -0.00014 0.00021 0.00006 -0.00003 -0.00012 -0.00008 0.00007 0.00004 -0.00003 -0.00007 -0.00002 0.00003 -0.00003 -0.00005 -0.00002 0.00002 0.00002 0.00004 0.00000 -0.00002 -0.00006 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00058 0.00022 0.00004 0.00042 -0.00006 -0.00001 -0.00006 0.00010 -0.00004 -0.00014 -0.00003 0.00017 -0.00024 0.00019 0.00005 -0.00003 -0.00002 0.00006 -0.00001 0.00000 0.00000 0.00010 -0.00002 -0.00009 0.00002 0.00000 -0.00002 -0.00007 -0.00010 0.00017 0.00004 -0.00003 -0.00001 -0.00012 0.00008 0.00004 0.00000 0.00004 -0.00004 -0.00006 -0.00002 0.00008 -0.00002 0.00004 -0.00002 -0.00002 -0.00006 0.00009 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0.00116 0.00122 0.00120 0.00125 0.00000 0.00000 -0.00007 -0.00007 -0.00010 -0.00005 -0.00003 0.00002 -0.00079 -0.00083 -0.00083 -0.00086 -0.00090 -0.00090 0.00016 0.00028 0.00012 0.00024 0.00008 0.00007 0.00004 0.00004 0.00024 0.00029 0.00030 0.00035 0.00013 0.00008 0.00005 0.00000 2.39754 2.39790 2.92094 2.91991 2.08236 2.08240 2.82093 2.68767 2.69014 2.82054 2.68757 2.69019 2.68256 2.68882 2.86616 2.68235 2.68875 2.86619 2.66361 2.06953 2.66379 2.06961 2.65493 2.06948 2.65481 2.06946 2.07191 2.07190 2.07245 2.07252 2.08673 2.08566 2.09327 2.08566 2.08662 2.09332 1.99209 1.86226 1.92089 1.92145 1.86249 1.90389 2.14174 2.06667 2.07472 2.14379 2.06514 2.07425 2.08220 2.12181 2.07911 2.08226 2.12086 2.08002 2.06329 2.11157 2.10821 2.06301 2.11100 2.10900 2.09628 2.10201 2.08430 2.09647 2.10338 2.08298 2.10418 2.06238 2.11662 2.10450 2.06262 2.11606 2.11695 2.08232 2.08391 2.11715 2.08268 2.08335 2.11084 2.08211 2.09023 2.11096 2.08236 2.08986 1.94696 1.94799 1.93322 1.88942 1.86992 1.87288 1.94793 1.94785 1.93240 1.88977 1.87221 1.87021 -1.78437 1.36966 0.34202 -2.78713 2.40545 -0.72370 -1.78302 1.36932 2.40669 -0.72415 0.34282 -2.78802 3.04597 -0.10836 -0.08476 3.04410 -3.13407 -0.02975 -0.00340 3.10092 3.14108 0.00237 0.00993 -3.12878 3.05459 -0.09800 -0.08146 3.04914 -3.13816 -0.02551 -0.00214 3.11051 -3.13884 -0.00104 0.00807 -3.13732 0.01457 -3.12316 -3.11112 0.03434 -0.00794 3.13163 3.11778 -0.02584 -2.57813 -0.46194 1.62375 0.57978 2.69597 -1.50152 0.00237 -3.13778 3.12378 -0.01636 0.00361 -3.13727 -3.11783 0.02447 0.46531 2.58253 -1.61896 -2.69699 -0.57977 1.50193 -0.00899 3.12873 -3.11369 0.02404 -0.00306 3.13708 -3.11605 0.02410 -0.00422 3.13941 3.13440 -0.00516 -0.00890 3.13198 3.13660 -0.00570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000019 0.005979 0.001669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.987057e-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 2 3 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 6 7 6 7 20 21 6 10 12 7 11 13 14 16 18 15 17 19 14 22 15 23 16 24 17 25 26 27 28 29 30 31 32 33 34 35 1.2687 1.269 1.5458 1.5451 1.1019 1.102 1.4929 1.4223 1.4235 1.4926 1.4222 1.4236 1.4196 1.4228 1.5167 1.4195 1.4228 1.5167 1.4095 1.0951 1.4096 1.0952 1.405 1.0951 1.4049 1.0951 1.0964 1.0964 1.0967 1.0967 1.1043 1.1037 1.1077 1.1037 1.1042 1.1077 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 20 6 6 10 7 7 11 1 1 3 2 2 3 14 14 16 15 15 17 4 4 14 5 5 15 4 4 16 5 5 17 8 8 10 9 9 11 8 8 12 9 9 13 8 8 8 30 30 31 9 9 9 33 33 34 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 20 21 20 21 21 10 12 12 11 13 13 3 4 4 3 5 5 16 18 18 17 19 19 14 22 22 15 23 23 16 24 24 17 25 25 10 26 26 11 27 27 12 28 28 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 114.1633 106.6923 110.0642 110.0624 106.7151 109.0877 122.7126 118.4078 118.8765 122.841 118.3269 118.8313 119.3118 121.5612 119.1227 119.2962 121.5249 119.1759 118.2188 120.9838 120.7911 118.1947 120.9529 120.8422 120.1063 120.4358 119.4238 120.1259 120.5216 119.3319 120.557 118.1684 121.2744 120.5881 118.1725 121.239 121.2913 119.3059 119.4024 121.307 119.3296 119.3633 120.9442 119.2933 119.7624 120.951 119.313 119.736 111.552 111.6103 110.768 108.258 107.1389 107.3052 111.6069 111.6024 110.7195 108.2788 107.268 107.1555 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 20 20 21 21 6 6 20 20 21 21 10 10 12 12 6 6 12 12 6 6 10 10 11 11 13 13 7 7 13 13 7 7 11 11 16 16 18 18 14 14 18 18 14 14 14 16 16 16 17 17 19 19 15 15 19 19 15 15 15 17 17 17 4 4 22 22 5 5 23 23 4 4 24 24 5 5 25 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 10 10 10 10 12 12 12 12 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 1 4 1 4 1 4 2 5 2 5 2 5 1 3 1 3 14 22 14 22 16 24 16 24 2 3 2 3 15 23 15 23 17 25 17 25 10 26 10 26 12 28 12 28 30 31 32 30 31 32 11 27 11 27 13 29 13 29 33 34 35 33 34 35 8 26 8 26 9 27 9 27 8 28 8 28 9 29 9 -102.173 78.5651 19.6341 -159.6278 137.8623 -41.3996 -102.176 78.4455 137.8901 -41.4884 19.6497 -159.7288 174.4294 -6.3259 -4.9194 174.3253 -179.538 -1.6757 -0.1921 177.6702 179.9519 0.1207 0.5777 -179.2536 174.9951 -5.6407 -4.6645 174.6997 -179.7775 -1.4382 -0.1196 178.2197 -179.8614 -0.0831 0.4651 -179.7566 0.8392 -178.9328 -178.2544 1.9735 -0.4482 179.4389 178.6473 -1.4657 -147.7812 -26.5313 92.9678 33.1485 154.3984 -86.1025 0.1356 -179.7821 178.9838 -0.9339 0.2127 -179.7492 -178.6368 1.4012 26.7058 148.0155 -92.7117 -154.4765 -33.1668 86.1059 -0.5244 179.2474 -178.4084 1.3634 -0.1799 179.7377 -178.5389 1.3788 -0.2551 179.8583 179.5708 -0.3157 -0.5173 179.4445 179.7113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,3,8,9,4,5,6,7,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;;;s4;s5;s4;s5;s8s10;s9s11;s8s12;s9s13;s8;s9;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.736332 0.000000 2.413131 2.412795 0.000000 2.346451 4.392136 2.587794 0.000000 4.241008 2.346549 2.587922 5.128273 0.000000 1.246649 2.964810 1.537322 1.454338 3.908838 0.000000 2.858397 1.228470 1.519344 3.941055 1.491060 2.604947 0.000000 4.992522 7.160694 5.181760 2.789788 7.699365 4.244126 6.644608 0.000000 6.913528 4.956785 5.146626 7.607198 2.753110 6.530597 4.244170 9.945267 0.000000 3.599431 5.142037 2.917176 1.394648 5.372648 2.467547 4.431972 2.416138 7.588485 0.000000 5.096499 3.517639 2.954838 5.414400 1.376696 4.457262 2.467565 7.699559 2.416117 5.298239 0.000000 2.786244 5.303842 3.867730 1.394958 6.342048 2.467550 5.072366 2.416151 8.869688 2.415987 6.748549 0.000000 4.945647 2.818046 3.783684 6.212060 1.376989 4.897061 2.467693 8.857359 2.416041 6.602943 2.415939 7.314994 0.000000 4.760881 6.514058 4.311241 2.415861 6.734696 3.746679 5.826827 1.394921 8.837712 1.394956 6.561634 2.789796 7.970643 0.000000 6.405172 4.688410 4.325056 6.727452 2.384119 5.803633 3.746641 8.905502 1.394928 6.524551 1.394882 8.060472 2.789664 7.719753 0.000000 4.180097 6.642558 5.003649 2.416061 7.530775 3.746696 6.327617 1.394969 9.959489 2.789827 7.779908 1.394961 8.569795 2.416049 9.055179 0.000000 6.285794 4.189109 4.928647 7.384633 2.384338 6.147868 3.746738 9.923611 1.394978 7.622191 2.789797 8.540347 1.394834 8.948258 2.416023 9.742224 0.000000 6.457107 8.646432 6.634096 4.281345 9.126852 5.735683 8.114010 1.491557 11.279933 3.782102 9.038294 3.782190 10.303038 2.500212 10.193062 2.500357 11.329650 0.000000 8.383048 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202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85915 0.97738 0.86329 1.34784 1.06111 0.96445 0.43295 0.20676 0.33067 1.13250 0.85916 0.97722 0.85871 1.36113 1.07782 0.94521 0.41873 0.19096 0.32724 1.17415 0.81402 0.72257 0.68365 0.88204 0.92235 0.92484 0.14126 0.19748 0.17957 1.17427 0.81378 0.75638 0.41678 0.91847 0.92044 0.81556 -0.08723 -0.22517 0.18011 1.17428 0.81381 0.75681 0.40280 0.90947 0.92515 0.81903 -0.05321 -0.21297 0.13596 1.17456 0.81366 0.78963 0.33735 0.92850 0.85535 0.70470 0.05456 0.06482 0.17117 1.17454 0.81368 0.78689 0.35478 0.93336 0.86491 0.69383 0.07561 0.05184 0.17961 1.17440 0.81396 0.76435 0.35145 0.91770 0.91756 0.75659 -0.13194 -0.18683 0.15668 1.17438 0.81398 0.76248 0.35019 0.90171 0.91717 0.77814 -0.10839 -0.18520 0.13174 1.17434 0.81391 0.75325 0.55499 0.94452 0.92377 0.76568 0.09850 0.06798 0.23429 1.17432 0.81394 0.75224 0.53672 0.92841 0.92304 0.79540 0.11909 0.07055 0.24215 1.17436 0.81395 0.75606 0.54095 0.91965 0.95511 0.74950 0.05001 0.19884 0.19912 1.17434 0.81393 0.75477 0.53747 0.90432 0.95130 0.78039 0.05934 0.20367 0.19490 1.17434 0.81396 0.74914 0.54764 0.92039 0.93125 0.78735 0.06192 0.21726 0.23170 1.17434 0.81397 0.74963 0.54373 0.90962 0.93021 0.79703 0.07589 0.22205 0.21367 1.17435 0.81399 0.75091 0.55100 0.93884 0.91498 0.78245 0.18223 0.06428 0.23498 1.17435 0.81399 0.75149 0.54574 0.92228 0.91630 0.79648 0.18843 0.06298 0.23560 1.17415 0.81429 0.72544 0.71817 0.89468 0.92951 0.93368 0.16527 0.22339 0.23200 1.17415 0.81429 0.72544 0.71728 0.89578 0.92818 0.93286 0.17030 0.22371 0.23066 0.51044 0.23385 0.50732 0.23848 0.52358 0.22494 0.52315 0.22898 0.51376 0.20274 0.51520 0.20712 0.52047 0.23812 0.52098 0.23837 0.51974 0.23484 0.52022 0.23582 0.51323 0.25696 0.51348 0.25837 0.51076 0.24650 0.51373 0.25972 0.51345 0.25785 0.51139 0.24864 0.9380 6.2998 0.3764 6.3804 -77.9248 -116.6867 -112.7639 -0.5398 -3.2303 -5.1531 24.5337 -14.2282 -10.3054 -0.5398 -3.2303 -5.1531 28.5606 26.7656 -3.0358 3.4597 19.1225 37.1297 -0.9793 -6.2958 1.6901 5.1142 -8517.1818 -1325.1941 -259.7952 2.4491 -32.4844 -2.5150 -26.9311 13.3619 17.3711 -1710.7261 -1742.5921 -256.0712 -51.0363 -11.0187 -0.8773 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 0 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,3,8,9,4,5,6,7,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;;;s4;s5;s4;s5;s8s10;s9s11;s8s12;s9s13;s8;s9;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.451750 0.000000 2.432934 2.432370 0.000000 2.412651 3.746966 2.619942 0.000000 3.746762 2.412211 2.619859 4.360036 0.000000 1.268708 3.421292 1.545759 1.492850 3.375325 0.000000 3.421281 1.268965 1.545101 3.375913 1.492587 2.594609 0.000000 5.107566 5.625741 5.308878 2.860318 6.812510 4.352402 5.765978 0.000000 5.629349 5.106435 5.311141 6.814655 2.861080 5.768025 4.352828 9.181241 0.000000 3.706046 3.290289 3.020961 1.422298 4.665797 2.558609 3.428477 2.465830 7.316033 0.000000 3.298188 3.707112 3.023620 4.674626 1.422236 3.435226 2.559885 7.324774 2.466033 5.352381 0.000000 2.841045 5.102580 3.911061 1.423515 5.474749 2.505393 4.687561 2.460544 7.637267 2.450478 5.568687 0.000000 5.100633 2.838377 3.910411 5.470919 1.423635 4.684686 2.504215 7.629313 2.460508 5.554113 2.449956 6.569172 0.000000 4.864838 4.416848 4.429606 2.453737 5.936529 3.840350 4.744535 1.419556 8.492016 1.409508 6.653510 2.816899 6.689845 0.000000 4.425916 4.865081 4.432447 5.945777 2.454019 4.751484 3.841311 8.501965 1.419462 6.652728 1.409617 6.706432 2.816388 7.898815 0.000000 4.245215 5.887703 5.074450 2.456400 6.589654 3.804782 5.717479 1.422850 8.770918 2.824906 6.828474 1.404968 7.552228 2.439208 7.944913 0.000000 5.888265 4.242603 5.074810 6.588229 2.456785 5.716659 3.804024 8.765857 1.422830 6.815493 2.824613 7.555812 1.404851 7.929847 2.438805 8.574048 0.000000 6.593445 6.907688 6.791005 4.376795 8.229628 5.868757 7.179841 1.516720 10.549574 3.856382 8.791661 3.850349 8.947920 2.555848 9.935461 2.556250 10.074853 0.000000 6.900581 6.591455 6.794665 8.216174 4.377663 7.172587 5.869268 10.526090 1.516719 8.768542 3.856398 8.934586 3.850703 9.906457 2.555377 10.055190 2.556877 11.863976 0.000000 2.511075 3.235379 1.101906 3.478133 2.788400 2.140570 2.183950 6.260178 5.144137 4.063226 2.787645 4.615964 4.140695 5.463359 4.120682 5.881816 5.127498 7.756286 6.561289 0.000000 3.235774 2.510750 1.101985 2.787730 3.478392 2.184611 2.140359 5.140135 6.262301 2.787402 4.065126 4.138768 4.615731 4.119260 5.465352 5.124816 5.882140 6.548985 7.762257 1.795202 0.000000 4.059068 2.414338 2.658975 2.190963 4.198653 2.801428 2.815921 3.450060 6.973275 1.095131 5.096744 3.449202 4.986408 2.168561 6.419219 3.919575 6.331645 4.723650 8.463518 3.734049 2.239729 0.000000 2.433374 4.063609 2.664136 4.218795 2.191886 2.832514 2.805273 6.994959 3.449629 5.108598 1.095206 5.013301 3.449601 6.433271 2.167725 6.357786 3.919494 8.494535 4.722167 2.235658 3.737406 4.990828 0.000000 2.484192 5.711842 4.209010 2.167372 5.649746 2.673400 5.080621 3.459383 7.540519 3.433756 5.463533 1.095120 6.817308 3.911789 6.492226 2.184198 7.663614 4.738739 8.749004 4.696788 4.616556 4.344111 4.780041 0.000000 5.708964 2.480432 4.207239 5.644401 2.167527 5.076716 2.671731 7.529924 3.459106 5.446885 3.433443 6.815315 1.095122 6.472779 3.911325 7.657597 2.183723 8.760316 4.738812 4.617394 4.695273 4.750937 4.345132 7.222397 0.000000 5.831738 4.604026 5.057338 3.443658 6.441418 4.724523 5.191535 2.177365 9.033945 2.169388 7.323249 3.913246 7.038456 1.096415 8.563688 3.434328 8.322701 2.758849 10.457594 6.119627 4.604294 2.485886 7.206940 5.008066 6.654878 0.000000 4.618535 5.832439 5.060116 6.456913 3.443602 5.202594 4.725465 9.053229 2.177533 7.328638 2.169057 7.063862 3.912782 8.571538 1.096409 8.347920 3.434228 10.495413 2.758322 4.602936 6.120893 7.197933 2.483850 6.684085 5.007682 9.317469 0.000000 4.896561 6.943417 6.041363 3.447960 7.490690 4.674248 6.716076 2.180422 9.501560 3.921603 7.608257 2.169432 8.454485 3.434016 8.643727 1.096700 9.396195 2.757867 10.712858 6.775714 6.143592 5.016221 7.089647 2.517950 8.611827 4.342032 8.953109 0.000000 6.944060 4.892715 6.040830 7.488867 3.448087 6.714947 4.672743 9.495645 2.180647 7.593888 3.921338 8.458121 2.169072 8.626711 3.433872 9.395933 1.096736 10.734680 2.759259 6.145363 6.774774 7.061389 5.016226 8.618165 2.516834 8.924388 4.342393 10.219265 0.000000 6.924433 7.607697 7.428934 4.898261 8.708629 6.357445 7.792073 2.179518 10.837777 4.607196 9.169023 4.114446 9.408386 3.419063 10.224125 2.733698 10.440634 1.104250 12.076200 8.363871 7.315809 5.543589 8.864845 4.837211 9.285418 3.734533 10.720925 2.537518 11.091983 0.000000 7.219071 6.859965 7.119249 4.898293 8.385810 6.374005 7.315392 2.179818 10.716301 4.104519 9.099452 4.615739 8.957273 2.709810 10.230817 3.440907 10.106586 1.103690 12.033324 8.148028 6.821956 4.789733 8.920342 5.578939 8.641682 2.490472 10.879608 3.768834 10.676232 1.789179 0.000000 7.046324 7.521013 7.226103 4.867217 8.920665 6.330928 7.780139 2.172319 11.347579 4.361952 9.455092 4.322952 9.721553 3.107328 10.658226 3.058271 10.895055 1.107722 12.697156 8.140045 6.866085 5.200626 9.073062 5.161910 9.537560 3.236989 11.189449 3.148289 11.593367 1.779703 1.781158 0.000000 7.020953 7.228275 7.104563 8.605765 4.897226 7.448744 6.373205 11.047044 2.179774 9.284595 4.102882 9.273460 4.615899 10.476439 2.709723 10.468036 3.441503 12.427806 1.103690 6.715120 8.100120 9.018439 4.791364 8.977035 5.579922 11.095377 2.493854 11.086468 3.770571 12.629129 12.676329 13.216777 0.000000 7.785700 6.937034 7.411522 8.967738 4.898443 7.945553 6.357313 11.236688 2.180102 9.394485 4.606771 9.775737 4.116189 10.524897 3.419940 10.867164 2.735588 12.554047 1.104194 7.193215 8.306156 8.988267 5.547493 9.666372 4.840026 10.989587 3.738160 11.572946 2.540618 12.809469 12.647527 13.397641 1.789368 0.000000 7.143224 7.017419 7.270936 8.374652 4.870746 7.455955 6.333451 10.506241 2.171724 8.951008 4.363571 8.960870 4.322612 9.992571 3.104432 10.004396 3.058335 11.780215 1.107746 7.144717 8.269528 8.743711 5.189251 8.749335 5.158988 10.561277 3.227312 10.587358 3.148997 11.898547 11.946005 12.666026 1.780752 1.779868 0.000000 0.8517014 0.1608761 0.1536435 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9186 LenP2D= 29553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.68D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -806.381157949031 -806.502007581457 -0.120849632427 -806.585754120038 -0.083746538581 -805.972245466804 0.613508653234 -806.729451332886 -0.757205866082 -806.769917611493 -0.040466278608 -806.771500118701 -0.001582507208 -806.771565088144 -0.000064969443 -806.771595071566 -0.000029983422 -806.771600097686 -0.000005026120 -806.771593313306 0.000006784379 -806.771593359474 -0.000000046168 -806.771593444894 -0.000000085420 -806.771593497259 -0.000000052365 -806.771593517353 -0.000000020094 -806.771593518145 -0.000000000791 -806.771593518242 -0.000000000098 -806.771593518239 0.000000000003 -806.771593518254 -0.000000000015 -806.771593518 19 8.039922271026e+02 -4.386158455340e+03 1.521870305284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 2818572288 MDV= 2512034828 LenX= 2512034828 LenY= 2511985103 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.69019480e-01 2.47854391e+00 1.48089963e-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 6 6 6 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 0.001427776 -0.024408028 0.010500398 0.001321812 -0.047320081 -0.012482053 0.003948747 0.003166326 0.005042202 -0.008642301 0.006720106 -0.004830657 0.043695117 -0.012630295 -0.004161683 -0.023034401 -0.012144586 -0.003332211 -0.000926358 0.018178392 0.006146355 0.014748938 0.008594633 -0.001985808 -0.013688183 0.007796095 0.000488453 0.003939147 0.017580052 -0.003626751 -0.007912244 0.028202192 -0.002689762 0.014786697 -0.010580749 0.006324111 -0.024030848 -0.012661064 0.011460094 -0.008863037 0.005755585 -0.002789183 0.006696788 0.008843005 -0.006114435 -0.003462494 -0.011641826 0.003035506 -0.000269911 -0.011850862 0.003609294 0.007149449 0.002419937 -0.004077995 -0.007927682 0.002919655 -0.002272561 -0.000623392 0.010310044 -0.002053509 0.002697071 0.008591868 -0.005177882 -0.006975359 -0.000169492 -0.001269791 0.006781446 0.000702928 -0.002023924 -0.006495696 -0.004932048 0.000062956 0.005401937 -0.005511152 -0.001375296 0.002459007 0.005831594 -0.001621453 -0.003098855 0.006058362 -0.001507435 0.005959035 -0.001720643 0.001038599 -0.006035273 -0.001335152 0.002475171 0.005387501 -0.002965990 0.001588465 0.000737761 0.006115821 -0.001777070 0.004236544 0.004438916 0.006045238 -0.001019359 0.006040404 -0.001657571 -0.005062866 -0.002860039 0.002351987 -0.003306515 0.004466092 0.006658200 0.047320081 0.010283291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.806227826248 -806.806266283601 -0.000038457353 -806.806266250229 0.000000033372 -806.806266401883 -0.000000151654 -806.806266479490 -0.000000077607 -806.806266488388 -0.000000008898 -806.806266488983 -0.000000000595 -806.806266489058 -0.000000000075 -806.806266489039 0.000000000019 -806.806266489 9 8.026861917712e+02 -4.419236678404e+03 1.539218819665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 2818572288 MDV= 2512034828 LenX= 2512034828 LenY= 2511985103 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 V V V V V V -18.757465 -18.757462 -9.995941 -9.995919 -9.930515 -9.930425 -9.920999 -9.920906 -9.914721 -9.914434 -9.913469 -9.913347 -9.913346 -9.911938 -9.911912 -9.911304 -9.911221 -9.900723 -9.900684 -0.954054 -0.949958 -0.788778 -0.788659 -0.726012 -0.716619 -0.693892 -0.682692 -0.679717 -0.641822 -0.631249 -0.564665 -0.555994 -0.553873 -0.547069 -0.509512 -0.494622 -0.463714 -0.438541 -0.427523 -0.426957 -0.411165 -0.408740 -0.401661 -0.385776 -0.382935 -0.381043 -0.379746 -0.378792 -0.377554 -0.369839 -0.350277 -0.349518 -0.341549 -0.339519 -0.336471 -0.318611 -0.316071 -0.310634 -0.308204 -0.300983 -0.297423 -0.235064 -0.234976 -0.227760 -0.226837 -0.215250 -0.203175 -0.106197 -0.088566 -0.045192 -0.044903 -0.011492 -0.004950 0.085934 0.089767 0.093445 0.094054 0.098636 0.099249 0.114845 0.126890 0.133750 0.135697 0.139645 0.145767 0.148553 0.153772 0.154427 0.160049 0.162447 0.165513 0.169068 0.172007 0.185092 0.186039 0.196839 0.206757 0.216110 0.222334 0.237044 0.238628 0.241024 0.241750 0.244316 0.249571 0.265113 0.270847 0.278456 0.280946 0.286098 0.292575 0.311880 0.316938 0.320131 0.330909 0.332488 0.335929 0.344318 0.351044 0.358950 0.363142 0.370271 0.371098 0.372731 0.378828 0.382827 0.387322 0.395434 0.396240 0.402739 0.407183 0.412718 0.416945 0.420738 0.426337 0.432869 0.435856 0.454302 0.459266 0.462025 0.477941 0.486069 0.493793 0.506489 0.523365 0.531290 0.542564 0.547339 0.568670 0.601044 0.618150 0.621756 0.623397 0.647974 0.662648 0.664023 0.679911 0.685762 0.707694 0.732719 0.744776 0.751143 0.776737 0.808680 0.821686 0.825899 0.839995 0.866415 0.873288 0.886146 0.889782 0.931852 0.935234 0.940125 0.958043 0.968672 0.982181 0.994226 1.012142 1.019031 1.023508 1.053972 1.056700 1.068726 1.077126 1.089671 1.093756 1.102455 1.146048 1.179886 1.189948 1.196469 1.212785 1.263954 1.269864 1.300323 1.327438 1.353909 1.413332 1.464091 1.483979 1.685130 1.711664 22.274913 22.361978 22.490573 22.509483 22.564395 22.567002 22.568247 22.579707 22.625669 22.634915 22.638110 22.658840 22.682965 22.710355 22.718566 22.781145 22.782046 41.544584 41.550484 29.117004 29.117006 15.955698 15.956996 15.956591 15.956600 15.953488 15.953556 15.953903 15.953874 15.953532 15.954127 15.954311 15.954669 15.954687 15.954500 15.954509 15.955914 15.955916 2.584597 2.647245 1.508162 1.498750 1.603622 1.562142 1.500729 1.613345 1.628921 1.504166 1.500935 1.625970 1.502168 1.504880 1.517696 1.436974 1.310854 1.312411 1.248318 1.358272 1.358527 1.404232 1.328643 1.208728 1.300933 1.099714 1.043384 1.254766 1.206676 1.426868 2.026373 1.288125 1.217726 1.595594 1.375545 1.362978 1.534485 1.398673 1.478167 1.372698 1.427466 1.487120 1.141087 1.137489 1.325099 1.414304 2.325268 2.365391 1.775397 1.815905 1.367209 1.376534 1.673643 1.768001 1.168555 1.215724 1.383125 1.141804 1.350332 1.534822 1.307114 1.321040 1.091461 1.204512 1.397909 1.285287 1.330203 1.193047 1.230107 1.098997 1.198868 1.326145 1.311672 1.081352 0.914026 1.215599 0.979336 1.208769 1.405430 1.512651 1.611785 1.715487 1.465280 1.441275 1.448847 1.239081 1.176751 1.154152 1.505125 1.728915 1.394359 1.362761 1.653373 1.334430 1.663513 1.469326 1.276306 1.654099 1.572821 1.763486 1.709547 2.015984 2.103516 2.164720 2.064016 2.082850 1.992385 1.909554 1.992515 1.768916 1.975456 1.856620 2.058496 1.886734 1.738765 1.695418 1.669813 1.682170 2.117826 2.369903 2.213806 1.950588 2.155685 2.246989 1.992512 1.846151 2.593382 2.419068 1.707135 1.794064 2.800001 2.596552 3.419461 3.174531 2.127910 2.021037 1.994901 2.405940 2.452104 2.330838 2.345177 2.435046 2.429618 2.128844 2.432054 2.249962 2.542835 2.771150 2.689764 2.554603 3.050118 3.091790 2.850577 2.883368 2.907882 2.713963 3.018135 2.910818 2.937832 3.008440 3.052952 2.791653 2.818076 2.789056 2.637588 2.662390 2.787123 2.797030 3.028842 2.803054 2.687986 2.656795 2.963216 2.649352 2.578919 2.564864 2.775723 2.708244 2.815286 2.815092 2.950051 2.972112 5.128310 5.123708 57.413332 57.408755 57.413044 57.413332 57.408865 57.407713 57.408535 57.407200 57.402202 57.385074 57.387743 57.381931 57.392065 57.397727 57.398220 57.382220 57.381646 105.843947 105.843515 8.026861917712D+02 PT8982.100S 2017-07-21T14:23:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C 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 -0.176121 -0.148670 -0.641934 0.316612 0.328880 0.105699 0.070949 0.466071 0.463795 -0.331246 -0.355872 -0.357552 -0.374440 -0.434952 -0.430142 -0.408006 -0.407638 -0.810589 -0.812646 0.255712 0.254195 0.251481 0.247868 0.283500 0.277681 0.241414 0.240650 0.245419 0.243959 0.229810 0.228153 0.242739 0.226551 0.228702 0.239969 0.00000 -9.93042 -9.92100 -9.92091 -9.91472 -9.91443 -9.91347 -9.91335 -9.91335 -9.91194 -9.91191 -9.91130 -9.91122 -9.90072 -9.90068 -0.95405 -0.94996 -0.78878 -0.78866 -0.72601 -0.71662 -0.69389 -0.68269 -0.67972 -0.64182 -0.63125 -0.56466 -0.55599 -0.55387 -0.54707 -0.50951 -0.49462 -0.46371 -0.43854 -0.42752 -0.42696 -0.41117 -0.40874 -0.40166 -0.38578 -0.38293 -0.38104 -0.37975 -0.37879 -0.37755 -0.36984 -0.35028 -0.34952 -0.34155 -0.33952 -0.33647 -0.31861 -0.31607 -0.31063 -0.30820 -0.30098 -0.29742 -0.23506 -0.23498 -0.22776 -0.22684 -0.21525 -0.20317 -0.10620 -0.08857 -0.04519 -0.04490 -0.01149 -0.00495 0.08593 0.08977 0.09345 0.09405 0.09864 0.09925 0.11484 0.12689 0.13375 0.13570 0.13965 0.14577 0.14855 0.15377 0.15443 0.16005 0.16245 0.16551 0.16907 0.17201 0.18509 0.18604 0.19684 0.20676 0.21611 0.22233 0.23704 0.23863 0.24102 0.24175 0.24432 0.24957 0.26511 0.27085 0.27846 0.28095 0.28610 0.29257 0.31188 0.31694 0.32013 0.33091 0.33249 0.33593 0.34432 0.35104 0.35895 0.36314 0.37027 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85915 0.97480 0.86832 1.22724 1.01480 1.12331 0.40959 0.33172 0.28869 1.13254 0.85915 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0.82965 0.89791 0.11446 0.24405 0.14529 1.17439 0.81402 0.75052 0.55850 0.87829 0.87768 0.85842 0.13349 0.13715 0.23255 1.17439 0.81404 0.75021 0.56339 0.89596 0.81580 0.90300 0.13836 0.16898 0.15763 1.17439 0.81404 0.75016 0.56364 0.88708 0.88284 0.84491 0.15064 0.19101 0.12347 1.17419 0.81432 0.72366 0.73186 0.88353 0.91467 0.93576 0.16313 0.21690 0.24706 1.17419 0.81432 0.72364 0.73204 0.88467 0.93245 0.91685 0.16906 0.24209 0.21544 0.50678 0.23289 0.50672 0.23265 0.51092 0.20438 0.51106 0.20561 0.51053 0.21560 0.51051 0.21547 0.51550 0.24807 0.51551 0.24803 0.51554 0.24972 0.51552 0.24980 0.50910 0.26182 0.50982 0.25989 0.50546 0.25417 0.50982 0.26083 0.50916 0.26229 0.50530 0.25311 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 C C C 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 -0.230164 -0.230884 -0.689040 0.304177 0.303908 0.143012 0.143939 0.443390 0.443527 -0.346440 -0.345524 -0.357444 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-0.000039251 -0.000042750 -0.000049733 0.000029483 0.000022900 -0.000017425 -0.000059938 -0.000008844 -0.000090415 -0.000048800 0.000007196 -0.000007497 -0.000013927 0.000036664 0.000011091 -0.000021944 -0.000010266 0.000039730 0.000035808 0.000014054 0.000034016 0.000008584 0.000050899 -0.000019342 0.000015928 0.000063961 0.000010224 -0.000035091 0.000013923 -0.000013010 0.000018402 -0.000010020 -0.000005174 -0.000010318 -0.000007340 0.000033761 0.000009016 -0.000016248 -0.000005468 0.000011725 -0.000004344 0.000004455 -0.000009263 -0.000002109 -0.000003200 0.000001175 -0.000011551 0.000035361 -0.000001830 -0.000015832 -0.000004025 0.000018884 -0.000015817 -0.000001965 -0.000013086 0.000018262 -0.000020609 -0.000010289 -0.000002417 0.000003811 -0.000002324 -0.000000991 -0.000001242 0.000004078 -0.000002117 0.000008704 -0.000003393 -0.000008110 -0.000007482 -0.000003871 -0.000009970 -0.000002879 0.000000323 -0.000002210 0.000000282 0.000010075 -0.000000779 -0.000005873 -0.000002938 0.000004772 0.000009490 0.000001466 -0.000004503 0.000005629 0.000012044 0.000000752 -0.000010547 -0.000000509 -0.000002031 0.000005096 0.000002393 0.000000507 -0.000006849 -0.000009600 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,3,8,9,4,5,6,7,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;;;s4;s5;s4;s5;s8s10;s9s11;s8s12;s9s13;s8;s9;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000145701 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,3,8,9,4,5,6,7,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;;;s4;s5;s4;s5;s8s10;s9s11;s8s12;s9s13;s8;s9;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24480.inp" -scrdir="/scratch/" chk=000145701-Freq.chk nprocshared=8 mem=21GB #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 000145701 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 12 12 12 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 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 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 0 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 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| 0.000174 0.000054 0.129331 0.029153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.211823e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1270.5254299712 222 520 222 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 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 0 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,3,8,9,4,5,6,7,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;;;s4;s5;s4;s5;s8s10;s9s11;s8s12;s9s13;s8;s9;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.451750 0.000000 2.432934 2.432369 0.000000 2.412651 3.746966 2.619942 0.000000 3.746762 2.412211 2.619859 4.360036 0.000000 1.268708 3.421292 1.545759 1.492850 3.375326 0.000000 3.421282 1.268964 1.545101 3.375913 1.492587 2.594610 0.000000 5.107566 5.625741 5.308877 2.860318 6.812510 4.352402 5.765978 0.000000 5.629349 5.106434 5.311141 6.814654 2.861079 5.768025 4.352827 9.181241 0.000000 3.706046 3.290289 3.020960 1.422298 4.665798 2.558609 3.428478 2.465830 7.316033 0.000000 3.298187 3.707112 3.023621 4.674626 1.422236 3.435226 2.559885 7.324773 2.466032 5.352381 0.000000 2.841045 5.102579 3.911060 1.423514 5.474749 2.505393 4.687560 2.460544 7.637266 2.450477 5.568686 0.000000 5.100633 2.838378 3.910411 5.470919 1.423635 4.684686 2.504215 7.629313 2.460508 5.554114 2.449956 6.569172 0.000000 4.864839 4.416848 4.429606 2.453738 5.936530 3.840351 4.744536 1.419555 8.492015 1.409508 6.653510 2.816899 6.689845 0.000000 4.425916 4.865081 4.432447 5.945777 2.454018 4.751484 3.841311 8.501965 1.419462 6.652728 1.409617 6.706432 2.816387 7.898816 0.000000 4.245216 5.887703 5.074449 2.456399 6.589654 3.804782 5.717479 1.422849 8.770918 2.824905 6.828473 1.404968 7.552228 2.439208 7.944913 0.000000 5.888265 4.242603 5.074810 6.588229 2.456785 5.716659 3.804024 8.765857 1.422829 6.815493 2.824614 7.555812 1.404851 7.929847 2.438805 8.574048 0.000000 6.593445 6.907688 6.791004 4.376794 8.229628 5.868757 7.179841 1.516721 10.549573 3.856382 8.791660 3.850348 8.947921 2.555847 9.935462 2.556250 10.074854 0.000000 6.900581 6.591455 6.794665 8.216173 4.377663 7.172587 5.869267 10.526089 1.516720 8.768542 3.856398 8.934585 3.850703 9.906457 2.555377 10.055190 2.556877 11.863976 0.000000 2.511075 3.235379 1.101907 3.478133 2.788400 2.140570 2.183950 6.260178 5.144136 4.063226 2.787645 4.615963 4.140695 5.463360 4.120681 5.881816 5.127498 7.756285 6.561289 0.000000 3.235774 2.510749 1.101985 2.787730 3.478392 2.184611 2.140359 5.140135 6.262300 2.787403 4.065126 4.138768 4.615731 4.119261 5.465352 5.124816 5.882140 6.548985 7.762257 1.795202 0.000000 4.059068 2.414338 2.658974 2.190964 4.198653 2.801428 2.815921 3.450060 6.973275 1.095132 5.096744 3.449202 4.986408 2.168562 6.419219 3.919576 6.331644 4.723650 8.463518 3.734048 2.239729 0.000000 2.433374 4.063609 2.664137 4.218795 2.191886 2.832514 2.805274 6.994958 3.449628 5.108598 1.095206 5.013300 3.449601 6.433270 2.167725 6.357786 3.919495 8.494535 4.722167 2.235657 3.737406 4.990828 0.000000 2.484192 5.711842 4.209010 2.167372 5.649746 2.673400 5.080621 3.459383 7.540519 3.433757 5.463533 1.095121 6.817309 3.911790 6.492226 2.184199 7.663614 4.738739 8.749004 4.696787 4.616557 4.344112 4.780040 0.000000 5.708964 2.480433 4.207238 5.644400 2.167526 5.076716 2.671730 7.529924 3.459105 5.446885 3.433443 6.815314 1.095121 6.472779 3.911324 7.657597 2.183722 8.760316 4.738812 4.617394 4.695273 4.750937 4.345132 7.222397 0.000000 5.831739 4.604026 5.057337 3.443658 6.441418 4.724523 5.191535 2.177366 9.033945 2.169387 7.323249 3.913245 7.038456 1.096415 8.563688 3.434328 8.322701 2.758849 10.457594 6.119626 4.604294 2.485886 7.206940 5.008066 6.654877 0.000000 4.618535 5.832439 5.060116 6.456913 3.443602 5.202594 4.725465 9.053229 2.177533 7.328638 2.169056 7.063861 3.912781 8.571538 1.096408 8.347920 3.434228 10.495413 2.758322 4.602936 6.120893 7.197933 2.483850 6.684085 5.007681 9.317469 0.000000 4.896561 6.943417 6.041363 3.447960 7.490690 4.674249 6.716076 2.180421 9.501560 3.921603 7.608257 2.169433 8.454485 3.434016 8.643727 1.096701 9.396195 2.757866 10.712858 6.775714 6.143592 5.016222 7.089647 2.517951 8.611827 4.342032 8.953109 0.000000 6.944060 4.892715 6.040830 7.488867 3.448087 6.714948 4.672742 9.495645 2.180647 7.593888 3.921339 8.458121 2.169072 8.626711 3.433873 9.395933 1.096736 10.734680 2.759260 6.145363 6.774774 7.061389 5.016226 8.618165 2.516834 8.924388 4.342393 10.219265 0.000000 6.924433 7.607697 7.428933 4.898261 8.708629 6.357445 7.792073 2.179518 10.837777 4.607195 9.169023 4.114446 9.408386 3.419063 10.224126 2.733698 10.440634 1.104250 12.076200 8.363870 7.315809 5.543590 8.864845 4.837211 9.285418 3.734533 10.720925 2.537518 11.091984 0.000000 7.219072 6.859965 7.119249 4.898293 8.385810 6.374005 7.315392 2.179818 10.716301 4.104519 9.099452 4.615739 8.957273 2.709810 10.230818 3.440907 10.106586 1.103690 12.033323 8.148028 6.821956 4.789734 8.920341 5.578939 8.641682 2.490473 10.879607 3.768833 10.676231 1.789178 0.000000 7.046324 7.521013 7.226102 4.867216 8.920665 6.330928 7.780139 2.172319 11.347579 4.361951 9.455091 4.322951 9.721553 3.107327 10.658226 3.058270 10.895055 1.107721 12.697155 8.140044 6.866085 5.200626 9.073061 5.161910 9.537560 3.236990 11.189448 3.148288 11.593367 1.779702 1.781158 0.000000 7.020953 7.228275 7.104563 8.605765 4.897226 7.448744 6.373204 11.047044 2.179774 9.284595 4.102882 9.273460 4.615898 10.476440 2.709723 10.468036 3.441502 12.427806 1.103690 6.715120 8.100120 9.018439 4.791364 8.977035 5.579921 11.095376 2.493853 11.086469 3.770571 12.629129 12.676329 13.216776 0.000000 7.785700 6.937034 7.411522 8.967737 4.898443 7.945553 6.357312 11.236687 2.180102 9.394485 4.606772 9.775736 4.116189 10.524897 3.419940 10.867164 2.735588 12.554047 1.104194 7.193214 8.306156 8.988267 5.547493 9.666372 4.840026 10.989586 3.738160 11.572946 2.540618 12.809469 12.647526 13.397641 1.789367 0.000000 7.143224 7.017419 7.270937 8.374651 4.870745 7.455956 6.333450 10.506240 2.171724 8.951009 4.363571 8.960870 4.322612 9.992572 3.104432 10.004396 3.058335 11.780215 1.107746 7.144717 8.269528 8.743711 5.189251 8.749335 5.158987 10.561277 3.227311 10.587358 3.148998 11.898548 11.946005 12.666025 1.780752 1.779868 0.000000 C17H16O2 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 0 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,3,8,9,4,5,6,7,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;;;s4;s5;s4;s5;s8s10;s9s11;s8s12;s9s13;s8;s9;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8517014 0.1608761 0.1536435 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= 10731 NPrTT= 55062 LenC2= 9186 LenP2D= 29553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.68D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -806.456393273826 -806.567897407265 -0.111504133439 -806.656283117645 -0.088385710380 -806.125677020931 0.530606096715 -806.765727206883 -0.640050185952 -806.805487171762 -0.039759964879 -806.805958014473 -0.000470842711 -806.805990021906 -0.000032007434 -806.805999431086 -0.000009409180 -806.806186483820 -0.000187052734 -806.806184866154 0.000001617665 -806.806186952438 -0.000002086284 -806.806186934694 0.000000017744 -806.806186958290 -0.000000023595 -806.806186959915 -0.000000001625 -806.806186960086 -0.000000000171 -806.806186960099 -0.000000000013 -806.806186960097 0.000000000002 -806.806186960 18 8.026866988564e+02 -4.419237609521e+03 1.539219293733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082501. IVT= 169948 IEndB= 169948 NGot= 2818572288 MDV= 2512034460 LenX= 2512034460 LenY= 2511984735 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= 24753 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= 2818571712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923002. 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= 24753 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= 1.04D-14 1.00D-09 XBig12= 6.01D+02 1.56D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.75D+02 2.62D+00. 105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 4.22D-01 5.64D-02. 105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.09D-04 9.97D-04. 73 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.43D-08 7.11D-06. 7 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.42D-12 7.64D-08. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 7.82D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 503 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.546 20.556 185.647 0.878 0.170 125.959 461.325 80.224 456.666 1.587 0.231 222.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1733.500S 2017-07-21T14:28:01.000+02:00 -18.75746 -18.75746 -9.99594 -9.99591 -9.93050 -9.93042 -9.92099 -9.92090 -9.91471 -9.91443 -9.91347 -9.91334 -9.91333 -9.91192 -9.91191 -9.91129 -9.91122 -9.90072 -9.90068 -0.95405 -0.94996 -0.78876 -0.78866 -0.72601 -0.71662 -0.69389 -0.68269 -0.67972 -0.64182 -0.63125 -0.56466 -0.55599 -0.55387 -0.54707 -0.50950 -0.49461 -0.46371 -0.43853 -0.42752 -0.42695 -0.41116 -0.40874 -0.40166 -0.38577 -0.38293 -0.38104 -0.37974 -0.37879 -0.37755 -0.36984 -0.35027 -0.34951 -0.34155 -0.33952 -0.33647 -0.31861 -0.31607 -0.31063 -0.30820 -0.30098 -0.29742 -0.23506 -0.23497 -0.22776 -0.22684 -0.21525 -0.20317 -0.10619 -0.08856 -0.04519 -0.04490 -0.01149 -0.00495 0.08596 0.08978 0.09345 0.09405 0.09865 0.09925 0.11485 0.12691 0.13376 0.13571 0.13964 0.14578 0.14856 0.15378 0.15443 0.16004 0.16245 0.16552 0.16907 0.17202 0.18510 0.18604 0.19686 0.20678 0.21612 0.22236 0.23704 0.23864 0.24103 0.24175 0.24431 0.24958 0.26512 0.27080 0.27848 0.28095 0.28615 0.29265 0.31190 0.31696 0.32019 0.33092 0.33249 0.33597 0.34435 0.35104 0.35896 0.36316 0.37030 0.37111 0.37273 0.37884 0.38283 0.38732 0.39544 0.39625 0.40281 0.40724 0.41271 0.41694 0.42075 0.42636 0.43286 0.43586 0.45431 0.45927 0.46202 0.47792 0.48606 0.49382 0.50649 0.52336 0.53129 0.54257 0.54737 0.56871 0.60103 0.61815 0.62175 0.62339 0.64798 0.66260 0.66402 0.67989 0.68575 0.70768 0.73270 0.74479 0.75115 0.77673 0.80869 0.82172 0.82581 0.83999 0.86642 0.87325 0.88614 0.88979 0.93186 0.93524 0.94016 0.95806 0.96868 0.98218 0.99422 1.01216 1.01904 1.02351 1.05398 1.05672 1.06873 1.07713 1.08968 1.09375 1.10244 1.14602 1.17990 1.18998 1.19645 1.21280 1.26395 1.26986 1.30035 1.32744 1.35391 1.41332 1.46408 1.48397 1.68511 1.71166 22.27492 22.36199 22.49058 22.50949 22.56440 22.56701 22.56826 22.57971 22.62567 22.63492 22.63811 22.65885 22.68297 22.71036 22.71857 22.78115 22.78206 41.54458 41.55048 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 C C C 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 -0.230186 -0.230923 -0.689102 0.304182 0.303941 0.143148 0.144000 0.443380 0.443492 -0.346601 -0.345584 -0.357371 -0.356874 -0.415125 -0.414907 -0.381802 -0.382197 -0.805094 -0.804794 0.260335 0.260626 0.284751 0.283346 0.273871 0.273983 0.236436 0.236416 0.234735 0.234703 0.229071 0.230292 0.240368 0.229349 0.228551 0.241582 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 19 O O C C C C C C C C C C C C C C C C C -0.230186 -0.230923 -0.168141 0.304182 0.303941 0.143148 0.144000 0.443380 0.443492 -0.061850 -0.062237 -0.083500 -0.082891 -0.178690 -0.178491 -0.147067 -0.147494 -0.105362 -0.105312 0.00000 2.22860113e-02 -1.13821591e-02 -4.71146029e-01 2.87546095e+02 2.05564980e+01 1.85646940e+02 8.77808081e-01 1.70062857e-01 1.25959491e+02 -43.6578 -8.0554 -7.1872 -2.7611 -0.0006 0.0003 0.0005 14.4456 20.2929 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 -43.5446 14.4344 20.1424 46.9713 54.0937 61.8414 99.3488 103.3266 117.5833 159.8145 213.1985 257.9568 260.2730 306.0009 339.5949 341.9678 364.7279 404.5778 405.7617 444.4316 463.4911 471.5247 474.8836 513.1230 570.6901 625.0380 628.3024 632.8449 639.4337 688.1575 714.8103 732.0690 781.6423 801.5486 804.5378 841.1292 856.8074 860.6150 862.9212 934.9067 970.7352 980.8815 986.5577 988.5902 992.4183 996.4159 998.1474 1007.8059 1013.6243 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