Gaussian 09 GINC-KIMIK2024 CBGUSER 000223797 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:14,11,12,13,10,8,9,5,7,6,4,3,1,2/E:(2,3)(6,7)(13,14)/rA:36OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3s4s5;s1;s2;s3;s8;s9;s4;s10;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17731.inp" -scrdir="/scratch/" chk=000223797.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 000223797 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 8 6 9 7 10 7 13 6 7 15 16 17 18 11 19 20 12 21 22 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4291 1.4566 1.4225 1.4592 1.4285 1.4512 1.4369 1.4371 1.5272 1.5269 1.113 1.1155 1.1098 1.1062 1.5172 1.105 1.1033 1.5171 1.1043 1.1061 1.5177 1.1034 1.1077 1.0947 1.099 1.098 1.095 1.098 1.0974 1.0934 1.0973 1.0975 1.0943 1.1 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 6 7 7 6 6 6 7 7 15 1 1 1 2 2 5 3 3 3 4 4 5 1 1 1 11 11 19 2 2 2 12 12 21 3 3 3 14 14 23 8 8 8 25 25 26 9 9 9 28 28 29 4 4 4 31 31 32 10 10 10 34 34 35 1 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 9 10 13 7 15 16 15 16 16 2 5 17 5 17 17 4 5 18 5 18 18 11 19 20 19 20 20 12 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 114.9153 116.5648 116.7042 116.2482 111.8988 110.3505 110.6135 109.9563 109.8583 103.871 109.5007 103.7721 112.1388 114.6342 101.9793 115.0128 108.8302 104.517 111.8796 103.794 111.0746 116.1526 104.1339 108.6803 107.83 112.9022 112.7212 110.2087 104.2688 108.6389 107.3594 113.0056 113.0749 110.0936 104.1623 109.3844 107.781 112.6073 112.4753 110.1268 111.5249 110.9495 111.161 108.2486 108.3248 106.4379 111.3114 111.0438 111.277 108.2208 108.2159 106.5858 110.8179 102.7907 110.0152 110.832 111.6239 110.4279 111.7056 110.6553 111.27 108.2643 108.4174 106.3252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 9 9 9 6 6 6 10 10 10 7 7 7 13 13 13 7 7 7 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 8 8 8 6 6 6 9 9 9 7 7 7 10 10 10 7 7 7 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 2 5 17 11 19 20 1 5 17 12 21 22 4 5 18 14 23 24 3 5 18 31 32 33 1 2 17 1 2 17 1 2 17 3 4 18 3 4 18 3 4 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 34 35 36 34 35 36 34 35 36 62.8533 -174.3215 -49.5916 -170.118 -49.5367 69.922 58.9618 -57.1564 177.8973 -164.1501 -43.3955 75.6373 -86.9768 162.6262 36.1403 -169.6282 -49.0261 70.7039 82.7009 -166.4179 -40.8973 58.1681 176.6231 -65.7563 -164.1649 -44.7908 72.9793 73.054 -167.5719 -49.8018 -41.3208 78.0533 -164.1765 -126.8296 119.1613 -3.0502 -3.8248 -117.8339 119.9546 109.8985 -4.1106 -126.3221 -176.8306 -56.0704 62.1662 65.4636 -173.7762 -55.5396 -60.2304 60.5298 178.7664 -175.7629 -55.1185 63.4395 66.4459 -172.9097 -54.3517 -59.4689 61.1755 179.7336 -175.2049 -54.5044 63.4721 66.3786 -172.9208 -54.9444 -58.7665 61.934 179.9104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 7557 LenP2D= 24358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.94D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00229 0.00265 0.00391 0.00529 0.00549 0.00593 0.00729 0.00790 0.01119 0.01226 0.01362 0.01729 0.03873 0.04791 0.05378 0.05418 0.05486 0.05565 0.05586 0.05644 0.05707 0.05714 0.05719 0.05733 0.05743 0.05772 0.05910 0.05916 0.06812 0.07873 0.08228 0.09428 0.09964 0.10223 0.10597 0.10881 0.11134 0.11513 0.11660 0.13095 0.13484 0.13719 0.15610 0.15752 0.15858 0.15954 0.15970 0.15976 0.16013 0.16031 0.16079 0.16122 0.16194 0.16403 0.19820 0.20136 0.20398 0.21120 0.21874 0.22000 0.22984 0.23404 0.24304 0.26759 0.28120 0.28853 0.30463 0.30716 0.30900 0.31791 0.32335 0.32383 0.32740 0.32790 0.33004 0.33082 0.33097 0.33276 0.33293 0.33364 0.33706 0.33810 0.33857 0.33901 0.33912 0.33930 0.34038 0.34164 0.34250 0.34282 0.34329 0.34527 0.35107 0.37621 0.37963 0.38446 0.39306 0.40582 0.42175 0.42877 0.43753 RFO step: Lambda=-5.68949139D-08. 1 2 3 0.00219953 0.00000227 0.00000000 0.00000142 0.00000006 0.00000006 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 A62 A63 A64 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 2.74353 2.79760 2.78807 2.79820 2.77731 2.79778 2.74054 2.77061 2.89424 2.89068 2.08518 2.08595 2.09319 2.10862 2.88659 2.09412 2.10043 2.88912 2.09268 2.09885 2.88745 2.09668 2.10042 2.08901 2.08563 2.08612 2.08943 2.08677 2.08609 2.10113 2.08020 2.09031 2.08917 2.08593 2.08582 1.98075 2.00656 2.00054 1.97656 1.95167 1.89667 1.93012 1.88840 1.91650 1.87841 1.95217 1.86079 1.94140 1.98823 1.78345 1.93960 1.93672 1.90746 1.89101 1.85136 1.91832 1.95940 1.87230 1.91011 1.90106 1.95001 1.94151 1.88830 1.86790 1.90662 1.91821 1.94786 1.93251 1.89068 1.86850 1.90929 1.91969 1.94135 1.93331 1.89174 1.92685 1.92984 1.93027 1.89438 1.89351 1.88790 1.92760 1.93228 1.92970 1.89219 1.89444 1.88645 1.94114 1.85032 1.93401 1.91038 1.91088 1.91622 1.92635 1.93165 1.92853 1.89563 1.89339 1.88720 1.19026 -2.90892 -0.79179 -3.12941 -1.01072 1.05049 1.05214 -1.05951 3.13019 -2.87869 -0.76723 1.30492 -2.05270 2.19485 0.05482 -3.13932 -1.03381 1.04214 1.06977 3.13960 -1.02153 0.99731 3.07241 -1.13252 -3.09994 -0.93809 1.06498 1.09990 -3.02143 -1.01837 -0.95831 1.20354 -3.07658 -1.04040 -3.12945 1.05822 1.04782 -1.04124 -3.13675 3.09343 1.00437 -1.09114 -3.12792 -1.03130 1.05945 1.06185 -3.12471 -1.03396 -1.05048 1.04614 3.13689 -3.11869 -1.02274 1.06740 1.07939 -3.10784 -1.01770 -1.02828 1.06767 -3.12537 3.14034 -1.04381 1.04612 1.05535 -3.12880 -1.03887 -1.04982 1.04922 3.13914 -0.00001 0.00000 0.00004 0.00004 0.00004 0.00005 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00001 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 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00002 0.00007 -0.00009 0.00000 0.00016 0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 -0.00015 -0.00013 0.00001 -0.00003 0.00008 0.00002 -0.00012 0.00004 -0.00004 0.00000 0.00001 0.00003 0.00007 -0.00007 0.00001 -0.00001 -0.00003 -0.00006 0.00001 0.00007 0.00000 -0.00003 -0.00003 0.00003 0.00003 -0.00001 0.00010 -0.00002 -0.00020 -0.00008 0.00006 0.00013 -0.00018 -0.00004 0.00016 0.00000 0.00008 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00005 -0.00001 0.00000 0.00000 -0.00004 -0.00005 0.00005 0.00001 -0.00001 0.00005 0.00010 -0.00005 -0.00002 -0.00002 0.00003 -0.00004 -0.00043 -0.00042 -0.00050 -0.00002 0.00000 -0.00004 -0.00034 -0.00034 -0.00031 0.00189 0.00184 0.00187 0.00010 0.00017 0.00011 0.00102 0.00089 0.00094 -0.00025 -0.00029 -0.00023 0.00005 0.00001 0.00006 0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00002 -0.00008 -0.00011 -0.00006 -0.00042 -0.00040 -0.00042 -0.00044 -0.00042 -0.00044 -0.00044 -0.00042 -0.00044 0.00009 0.00010 0.00009 0.00010 0.00012 0.00010 0.00008 0.00009 0.00007 0.00089 0.00084 0.00087 0.00089 0.00085 0.00087 0.00074 0.00070 0.00072 0.00045 0.00047 0.00037 0.00061 0.00062 0.00052 0.00058 0.00059 0.00049 -0.00007 -0.00003 -0.00001 0.00005 0.00014 0.00016 -0.00001 0.00009 0.00006 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00005 0.00005 -0.00010 -0.00014 0.00003 0.00016 0.00003 -0.00003 -0.00004 0.00023 0.00009 -0.00007 0.00008 -0.00005 -0.00030 -0.00013 0.00011 0.00018 -0.00003 -0.00001 -0.00012 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00003 -0.00008 -0.00007 0.00002 0.00010 0.00006 -0.00002 0.00003 -0.00003 -0.00013 0.00004 -0.00006 0.00014 -0.00006 0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00003 -0.00004 -0.00005 0.00001 0.00005 0.00001 0.00000 -0.00006 -0.00008 0.00003 0.00007 0.00003 0.00003 -0.00010 0.00000 -0.00001 0.00004 0.00005 0.00026 0.00058 0.00023 -0.00102 -0.00105 -0.00107 0.00023 -0.00013 0.00022 0.00099 0.00102 0.00096 -0.00163 -0.00158 -0.00162 0.00043 0.00048 0.00055 -0.00032 -0.00028 -0.00045 0.00017 0.00018 0.00014 -0.00012 0.00029 0.00009 -0.00009 0.00032 0.00011 -0.00015 0.00026 0.00006 0.00109 0.00121 0.00131 0.00106 0.00118 0.00128 0.00101 0.00113 0.00123 -0.00026 -0.00024 -0.00020 -0.00025 -0.00023 -0.00019 -0.00021 -0.00019 -0.00016 0.00031 0.00031 0.00026 0.00040 0.00040 0.00034 0.00032 0.00032 0.00027 0.00062 0.00056 0.00055 0.00062 0.00056 0.00055 0.00045 0.00039 0.00038 -0.00009 0.00001 0.00000 0.00012 0.00004 0.00016 0.00015 0.00013 0.00004 -0.00004 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00007 -0.00010 -0.00023 -0.00014 0.00000 0.00024 0.00005 -0.00015 0.00000 0.00019 0.00009 -0.00006 0.00011 0.00003 -0.00037 -0.00012 0.00010 0.00015 -0.00009 0.00000 -0.00005 0.00001 -0.00002 -0.00001 -0.00001 0.00006 -0.00003 0.00002 -0.00009 -0.00017 0.00001 0.00011 0.00011 -0.00015 -0.00007 0.00003 0.00005 0.00002 0.00012 -0.00005 0.00002 -0.00002 0.00004 -0.00001 0.00002 0.00001 -0.00006 0.00000 -0.00001 0.00005 0.00001 -0.00004 -0.00011 -0.00003 0.00004 0.00005 0.00009 0.00013 -0.00014 -0.00003 -0.00003 0.00007 0.00000 -0.00017 0.00016 -0.00028 -0.00104 -0.00105 -0.00110 -0.00012 -0.00047 -0.00008 0.00288 0.00286 0.00283 -0.00153 -0.00141 -0.00151 0.00144 0.00137 0.00149 -0.00057 -0.00057 -0.00068 0.00023 0.00018 0.00020 -0.00011 0.00027 0.00012 -0.00010 0.00029 0.00014 -0.00023 0.00015 0.00000 0.00067 0.00081 0.00089 0.00062 0.00076 0.00084 0.00057 0.00071 0.00079 -0.00016 -0.00013 -0.00011 -0.00014 -0.00011 -0.00009 -0.00013 -0.00010 -0.00008 0.00120 0.00116 0.00113 0.00129 0.00124 0.00122 0.00106 0.00102 0.00099 0.00107 0.00102 0.00092 0.00122 0.00118 0.00107 0.00103 0.00098 0.00087 2.74344 2.79762 2.78808 2.79832 2.77736 2.79794 2.74069 2.77075 2.89429 2.89064 2.08519 2.08597 2.09322 2.10861 2.88659 2.09411 2.10044 2.88910 2.09267 2.09887 2.88749 2.09664 2.10040 2.08901 2.08560 2.08612 2.08944 2.08674 2.08609 2.10112 2.08017 2.09028 2.08914 2.08593 2.08580 1.98075 2.00663 2.00045 1.97633 1.95154 1.89667 1.93035 1.88846 1.91635 1.87841 1.95236 1.86088 1.94133 1.98834 1.78347 1.93923 1.93660 1.90756 1.89116 1.85127 1.91832 1.95935 1.87231 1.91010 1.90106 1.95000 1.94157 1.88826 1.86792 1.90652 1.91804 1.94787 1.93262 1.89079 1.86835 1.90922 1.91972 1.94140 1.93333 1.89185 1.92681 1.92986 1.93024 1.89442 1.89350 1.88792 1.92761 1.93221 1.92970 1.89218 1.89449 1.88646 1.94110 1.85021 1.93398 1.91041 1.91094 1.91631 1.92648 1.93151 1.92851 1.89560 1.89346 1.88721 1.19009 -2.90877 -0.79207 -3.13044 -1.01177 1.04938 1.05202 -1.05997 3.13011 -2.87581 -0.76437 1.30775 -2.05423 2.19344 0.05331 -3.13787 -1.03243 1.04363 1.06920 3.13903 -1.02221 0.99754 3.07259 -1.13232 -3.10005 -0.93781 1.06510 1.09980 -3.02114 -1.01823 -0.95855 1.20369 -3.07658 -1.03973 -3.12864 1.05911 1.04844 -1.04047 -3.13590 3.09399 1.00508 -1.09035 -3.12808 -1.03143 1.05934 1.06171 -3.12482 -1.03405 -1.05062 1.04604 3.13681 -3.11749 -1.02159 1.06852 1.08068 -3.10660 -1.01648 -1.02722 1.06869 -3.12438 3.14141 -1.04278 1.04704 1.05657 -3.12762 -1.03780 -1.04879 1.05020 3.14002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.007422 0.002199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.718632e-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 1 1 2 2 3 3 4 4 5 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 8 6 9 7 10 7 13 6 7 15 16 17 18 11 19 20 12 21 22 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4518 1.4804 1.4754 1.4807 1.4697 1.4805 1.4502 1.4661 1.5316 1.5297 1.1034 1.1038 1.1077 1.1158 1.5275 1.1082 1.1115 1.5289 1.1074 1.1107 1.528 1.1095 1.1115 1.1055 1.1037 1.1039 1.1057 1.1043 1.1039 1.1119 1.1008 1.1061 1.1055 1.1038 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 6 7 7 6 6 6 7 7 15 1 1 1 2 2 5 3 3 3 4 4 5 1 1 1 11 11 19 2 2 2 12 12 21 3 3 3 14 14 23 8 8 8 25 25 26 9 9 9 28 28 29 4 4 4 31 31 32 10 10 10 34 34 35 1 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 9 10 13 7 15 16 15 16 16 2 5 17 5 17 17 4 5 18 5 18 18 11 19 20 19 20 20 12 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 113.4884 114.9674 114.6226 113.2486 111.8227 108.6713 110.5875 108.1974 109.8074 107.625 111.8511 106.6152 111.2338 113.9172 102.1839 111.1311 110.9656 109.2895 108.3469 106.0752 109.9117 112.2652 107.275 109.4415 108.9229 111.7272 111.2404 108.1914 107.0228 109.241 109.9055 111.6042 110.7248 108.3281 107.0573 109.394 109.99 111.2311 110.7704 108.3885 110.4005 110.5719 110.5961 108.5397 108.4901 108.1688 110.4432 110.7114 110.5635 108.4143 108.5434 108.0855 111.2189 106.0157 110.8108 109.4566 109.4856 109.7916 110.3719 110.6756 110.4969 108.6116 108.4831 108.1288 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 9 9 9 6 6 6 10 10 10 7 7 7 13 13 13 7 7 7 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 6 8 8 8 6 6 6 9 9 9 7 7 7 10 10 10 7 7 7 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 2 5 17 11 19 20 1 5 17 12 21 22 4 5 18 14 23 24 3 5 18 31 32 33 1 2 17 1 2 17 1 2 17 3 4 18 3 4 18 3 4 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 34 35 36 34 35 36 34 35 68.1969 -166.669 -45.3664 -179.3018 -57.9101 60.1884 60.2829 -60.7053 179.3468 -164.9371 -43.959 74.7666 -117.611 125.7559 3.1408 -179.8696 -59.2328 59.7102 61.2933 179.8856 -58.5292 57.1418 176.0359 -64.8888 -177.6134 -53.7483 61.0186 63.0196 -173.1153 -58.3484 -54.9072 68.9579 -176.2752 -59.6103 -179.3044 60.6316 60.0358 -59.6584 -179.7223 177.2403 57.5462 -62.5178 -179.2165 -59.089 60.7021 60.8396 -179.0329 -59.2418 -60.1881 59.9394 179.7306 -178.688 -58.5989 61.1575 61.8446 -178.0663 -58.3099 -58.9162 61.1729 -179.0707 179.9281 -59.8058 59.9382 60.4668 -179.2671 -59.5231 -60.1504 60.1157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,11,12,13,10,8,9,5,7,6,4,3,1,2/E:(2,3)(6,7)(13,14)/rA:36OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3s4s5;s1;s2;s3;s8;s9;s4;s10;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328745 0.000000 4.589234 4.153136 0.000000 4.341481 3.507456 2.330264 0.000000 2.326747 2.483267 2.337824 2.332846 0.000000 1.429123 1.422471 3.506296 3.439618 1.527161 0.000000 3.695354 2.883168 1.428484 1.436868 1.526884 2.530410 0.000000 1.456573 2.874874 5.852431 5.646196 3.692558 2.432670 4.936599 0.000000 2.866778 1.459218 4.745929 3.341634 3.003004 2.451384 3.338244 3.487959 0.000000 5.876873 5.055579 1.451238 3.133426 3.686696 4.651734 2.451502 7.044143 5.681811 0.000000 2.345794 4.120624 6.919711 6.515963 4.642443 3.674562 6.020859 1.517193 4.322534 8.218206 0.000000 4.066928 2.349946 5.970528 4.521578 4.437888 3.671113 4.555484 4.249995 1.517118 6.699742 5.050837 0.000000 5.623452 4.350494 3.076539 1.437093 3.675901 4.598968 2.440550 6.831303 4.082228 3.243290 7.766038 4.906251 0.000000 6.705500 6.250253 2.342470 4.414749 4.596549 5.601420 3.682666 7.860548 6.987741 1.517666 8.989976 8.084902 4.635025 0.000000 2.693270 3.417874 2.291126 3.076434 1.112990 2.180175 2.174890 4.017863 4.068001 3.699352 4.878104 5.500337 4.409677 4.247898 0.000000 2.438871 2.918461 3.020947 2.276579 1.115547 2.185458 2.175554 3.875983 2.907382 4.390601 4.506597 4.421401 3.697128 5.310289 1.754566 0.000000 2.114114 1.977481 3.655683 4.148984 2.235426 1.109807 2.961115 2.664145 3.320979 4.623055 4.083331 4.298578 5.192756 5.427189 2.535067 3.135337 0.000000 3.980877 2.546114 2.107609 2.105086 2.245890 2.619362 1.106210 4.996252 3.200688 2.607584 6.243544 4.131148 2.611014 3.970276 2.974994 3.008223 2.819184 0.000000 2.091299 2.468846 6.114376 5.682838 4.029716 2.614391 5.035543 1.104964 3.020806 7.186673 2.197186 3.434000 6.708191 8.153397 4.583808 4.244649 2.839330 4.887469 0.000000 2.079197 3.399467 5.956131 6.160332 4.029581 2.755255 5.233681 1.103318 4.318930 7.079314 2.193695 5.053381 7.345425 7.742467 4.134238 4.438006 2.541965 5.240698 1.811223 0.000000 2.431751 2.092587 5.196415 3.810631 3.131546 2.602526 3.870713 3.033494 1.104332 6.310932 3.529823 2.197899 4.755657 7.511972 4.072774 2.752386 3.594118 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1.469691 1.450229 1.529681 2.535239 0.000000 1.480429 3.008458 5.182655 6.111202 3.744971 2.452083 4.972679 0.000000 2.966149 1.480741 4.477863 4.622301 3.054272 2.492722 3.564454 3.690524 0.000000 5.097151 3.651376 1.480520 3.481826 3.589524 3.669312 2.482955 5.782305 4.722240 0.000000 2.422407 4.350496 6.521626 7.159867 4.793761 3.754745 6.185096 1.527520 4.693387 7.246848 0.000000 4.212664 2.419810 5.536926 5.885487 4.509674 3.769641 4.786694 4.538823 1.528856 5.414079 5.499807 0.000000 6.114351 5.279023 2.906751 1.466146 3.734985 4.963278 2.435426 7.382971 5.595315 3.526863 8.524526 6.652384 0.000000 5.952628 4.780915 2.419457 4.643763 4.709805 4.635072 3.778768 6.411108 6.027269 1.527973 7.874762 6.656591 4.578492 0.000000 2.645449 3.446195 2.671907 2.596990 1.103428 2.155297 2.147490 3.943411 4.078852 4.041869 4.836015 5.547514 3.978269 4.906052 0.000000 2.608034 2.868034 3.404285 2.604155 1.103838 2.180165 2.168577 4.064704 2.837331 4.469283 4.880766 4.349145 3.993619 5.709094 1.781461 0.000000 2.121214 2.023242 2.619342 4.114403 2.189932 1.107670 2.812452 2.628328 3.365896 3.218929 4.059277 4.426220 5.163181 3.876261 2.498801 3.105475 0.000000 4.129996 2.678267 2.106530 2.109616 2.208721 2.829714 1.115832 5.238459 3.050171 2.455447 6.505181 4.048422 2.691250 3.953773 3.099434 2.562760 3.207032 0.000000 2.124094 2.664824 5.413318 6.440623 4.144096 2.698391 5.186093 1.108158 3.269397 5.756608 2.194217 3.782781 7.616198 6.443232 4.585816 4.424374 2.894014 5.221459 0.000000 2.119990 3.432421 4.982117 6.257082 3.997545 2.709340 5.086067 1.111500 4.431349 5.543744 2.190649 5.261317 7.459710 5.918130 4.019417 4.564719 2.417466 5.465872 1.797919 0.000000 2.531882 2.121244 5.086380 5.045474 3.210095 2.638563 4.111038 3.256994 1.107399 5.553054 3.957107 2.193279 6.191574 6.799351 4.077813 2.785981 3.635511 3.826345 2.969345 4.185164 0.000000 3.540881 2.132148 4.250910 3.914008 2.866939 2.881685 3.095276 4.540960 1.110666 4.565586 5.516956 2.184671 4.799148 6.004298 3.940263 2.457309 3.794203 2.462231 4.276359 5.229125 1.798179 0.000000 4.671814 2.878429 2.124591 3.997316 3.567182 3.256631 2.740010 5.203722 3.990534 1.109513 6.706651 4.494249 4.243202 2.189421 4.219573 4.378272 2.855391 2.419346 4.998666 5.048250 4.886061 4.012477 0.000000 5.890464 4.266955 2.133652 3.428263 4.128622 4.444521 2.753757 6.689129 5.085411 1.111494 8.133470 5.683361 3.053349 2.185099 4.655647 4.841843 4.180251 2.476278 6.613552 6.550409 5.997007 4.722286 1.801248 0.000000 3.396364 5.060178 7.309762 8.149223 5.773463 4.604747 7.100106 2.175451 5.467076 7.915698 1.105459 6.062413 9.479344 8.419495 5.818036 5.930141 4.746306 7.380556 2.547661 2.537960 4.787647 6.383309 7.313097 8.848933 0.000000 2.666672 4.933960 6.591788 7.101799 4.823446 4.040109 6.280400 2.176274 5.330111 7.493196 1.103667 6.323513 8.508697 8.058975 4.621988 4.919023 4.302647 6.769520 3.108491 2.538046 4.576763 6.013796 7.101882 8.392337 1.793316 0.000000 2.680456 4.446478 6.932444 7.277155 4.958007 4.043215 6.373988 2.176778 4.427934 7.660646 1.103929 5.173742 8.659295 8.457759 5.132139 4.804401 4.593727 6.587393 2.539719 3.107707 3.518085 5.223991 7.075472 8.451915 1.792971 1.787892 0.000000 4.926217 3.395103 6.391703 6.405480 5.184872 4.630649 5.476912 5.318981 2.177335 6.321176 6.081399 1.105681 7.145170 7.634841 6.227494 4.812032 5.401277 4.696383 4.596035 6.149905 2.553841 2.523578 5.456896 6.473890 6.658255 6.898215 5.573913 0.000000 4.855678 2.661517 5.317144 5.840156 4.781298 4.113916 4.716376 5.195872 2.179670 4.921967 6.323676 1.104270 6.388650 6.144403 5.849791 4.771961 4.592915 3.826662 4.428119 5.754124 3.109383 2.541384 3.965360 5.070556 6.859091 7.126046 6.119314 1.792573 0.000000 4.201031 2.680294 6.029965 6.657977 5.009148 3.973867 5.450608 4.155503 2.177529 5.876140 5.046826 1.103912 7.496292 6.956787 5.960671 4.953205 4.498222 4.827618 3.223526 4.865720 2.532357 3.103044 4.876746 6.294385 5.435453 5.987516 4.762659 1.793738 1.787425 0.000000 6.381006 5.154510 3.281328 2.136785 4.095107 5.155139 2.703633 7.602693 5.326431 3.504952 8.800764 6.183716 1.111867 4.712236 4.591569 4.261896 5.415748 2.478475 7.679240 7.756524 6.053039 4.462230 4.052730 2.790269 9.731635 8.915445 8.862378 6.609250 5.798429 7.096929 0.000000 6.829835 6.202784 3.900736 2.062013 4.442088 5.804951 3.345783 8.171993 6.386295 4.609962 9.208599 7.487042 1.100793 5.578447 4.550736 4.529874 6.077224 3.654290 8.473509 8.286441 6.886397 5.512317 5.342263 4.113576 10.207066 9.109102 9.293142 7.881051 7.282513 8.372167 1.806478 0.000000 6.423708 5.581029 2.624209 2.127327 4.118453 5.198149 2.754596 7.580029 6.146669 3.109975 8.797283 7.166187 1.106146 3.854479 4.225642 4.622193 5.161097 3.130665 7.833604 7.495466 6.790390 5.482150 4.036082 2.656712 9.692880 8.758549 9.060952 7.778702 6.822530 7.923532 1.811164 1.805515 0.000000 6.743119 5.307913 3.394134 5.524524 5.615974 5.410070 4.633347 7.081014 6.517830 2.175547 8.580486 6.919094 5.307004 1.105540 5.919534 6.571458 4.656944 4.595545 6.969733 6.590090 7.377866 6.530329 2.538592 2.530647 9.049120 8.860898 9.152206 7.894869 6.267122 7.180001 5.259077 6.315074 4.585993 0.000000 6.561772 5.606560 2.670473 4.611175 5.084810 5.277983 4.061623 7.136202 6.797051 2.178107 8.541940 7.545402 4.358074 1.103829 5.109593 6.073063 4.558198 4.401979 7.290115 6.615486 7.526819 6.655713 3.106791 2.534132 9.136580 8.605940 9.140417 8.482727 7.057076 7.914924 4.655315 5.236117 3.444678 1.794322 0.000000 5.510077 4.649136 2.668851 5.051917 4.651626 4.339577 4.058125 5.784568 6.031172 2.175799 7.214353 6.703116 5.258796 1.103768 4.728052 5.720515 3.401134 4.373699 5.880651 5.151127 6.686803 6.179558 2.533557 3.102852 7.676739 7.371286 7.901869 7.741438 6.314946 6.850871 5.502087 6.245795 4.589366 1.792826 1.787441 0.000000 0.7782301 0.3279641 0.3183089 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= 180 180 180 181 181 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 7590 LenP2D= 24381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.45D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -693.892332682033 -693.983104551430 -0.090771869397 -694.195873362769 -0.212768811339 -694.206378030430 -0.010504667662 -694.210147420741 -0.003769390310 -694.210263368040 -0.000115947299 -694.210272696590 -0.000009328550 -694.210274493359 -0.000001796769 -694.210391932068 -0.000117438709 -694.210392148022 -0.000000215954 -694.210392132974 0.000000015047 -694.210392176280 -0.000000043306 -694.210392178223 -0.000000001942 -694.210392178268 -0.000000000045 -694.210392178265 0.000000000003 -694.210392178 15 6.916364651497e+02 -3.658708246810e+03 1.255422265710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.27681234e-01 5.06214072e-01 7.35425959e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001410872 -0.009955752 -0.013822521 -0.003942160 0.008358698 0.024120397 -0.000706120 -0.016717518 0.004791622 0.014364210 0.008974119 -0.008404997 0.003246416 -0.008583150 -0.002871074 -0.002102769 -0.007468644 -0.008737988 0.003968646 -0.012385912 -0.022603770 0.000662185 0.000648990 -0.003599198 -0.002794314 0.002585668 -0.000303195 -0.004576950 -0.002532641 -0.006111159 0.006179348 -0.001994023 -0.001441890 0.002164908 0.005253948 -0.000064679 -0.002382994 0.003870859 -0.011371387 -0.005919412 -0.003101961 0.000750967 0.000568442 0.005219757 0.006688102 -0.000167732 0.001974634 0.010372979 -0.003125883 -0.003489175 -0.002217392 0.001805973 0.001442870 0.004838502 0.003476856 -0.001024517 0.002973450 0.003953549 -0.002980934 0.004860417 0.000625207 0.003060836 -0.002801271 0.002777670 0.004043730 -0.004187543 -0.002237072 0.002295783 0.005770033 -0.007650045 -0.003772087 0.006172970 0.006484372 -0.001271094 0.003039853 -0.001814057 -0.003785526 -0.000129694 -0.000323034 0.004770034 -0.000213273 0.001288856 0.005975262 -0.003685894 -0.004409102 0.000599468 0.001803046 0.004390797 -0.002548021 0.000288814 -0.000717726 0.006378213 0.009681563 -0.004915591 0.007185717 0.001708300 -0.005579276 0.007362162 0.000878571 -0.006643852 0.000665888 0.003476543 -0.000422368 0.002377388 -0.003031098 0.003062149 -0.001433069 0.003381894 0.024120397 0.006089269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -694.232809091137 -694.232819773158 -0.000010682021 -694.232819605475 0.000000167683 -694.232819853664 -0.000000248188 -694.232819856289 -0.000000002626 -694.232819857542 -0.000000001253 -694.232819857598 -0.000000000056 -694.232819857627 -0.000000000028 -694.232819858 8 6.908507774882e+02 -3.636040592869e+03 1.244561843085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 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 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13240 0.85933 0.94340 0.92580 1.02682 1.21726 1.16679 0.22630 0.38230 0.39470 1.13241 0.85934 0.94455 0.91314 1.27131 1.01838 1.11595 0.45336 0.20591 0.36500 1.13241 0.85935 0.94284 0.92502 1.22911 1.12927 1.04844 0.39947 0.35749 0.25704 1.13240 0.85933 0.94736 0.90537 1.02320 1.27379 1.11556 0.22307 0.42071 0.34685 1.17422 0.81411 0.72672 0.64007 0.86735 0.93299 0.89456 0.09459 0.20551 0.15229 1.17460 0.81399 0.76365 0.50909 0.78111 0.88061 0.80758 0.04011 0.13132 0.10101 1.17459 0.81403 0.76140 0.50615 0.84099 0.80739 0.82055 0.02987 0.13567 0.05996 1.17443 0.81421 0.74626 0.59817 0.85296 0.85917 0.86480 0.05291 0.12739 0.12017 1.17441 0.81426 0.74495 0.59862 0.90967 0.75138 0.92157 0.16249 0.05177 0.09836 1.17444 0.81421 0.74692 0.60798 0.91605 0.92235 0.73625 0.14639 0.12187 0.05974 1.17423 0.81435 0.72691 0.67896 0.87502 0.92637 0.91442 0.14471 0.22651 0.20005 1.17424 0.81434 0.72656 0.68236 0.92503 0.91483 0.87359 0.22809 0.20538 0.13812 1.17436 0.81432 0.74757 0.66643 0.74352 0.92970 0.95834 0.08351 0.18433 0.20976 1.17423 0.81436 0.72741 0.67635 0.91539 0.87958 0.92008 0.21348 0.14844 0.20819 0.50639 0.23478 0.50956 0.25074 0.51628 0.25343 0.51671 0.29177 0.51446 0.27440 0.51550 0.29068 0.51300 0.26336 0.51747 0.29192 0.51364 0.26100 0.51716 0.29442 0.50829 0.28763 0.50885 0.26191 0.50908 0.26655 0.50809 0.28696 0.50922 0.26892 0.50926 0.26719 0.51256 0.29689 0.51396 0.25201 0.51145 0.25520 0.50816 0.28836 0.50879 0.26514 0.50875 0.26391 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.275082 -0.279376 -0.280451 -0.247646 -0.502412 -0.003074 0.049404 -0.210468 -0.227482 -0.246208 -0.681537 -0.682532 -0.511862 -0.677507 0.258828 0.239707 0.230296 0.191527 0.211147 0.193818 0.223644 0.190615 0.225353 0.188424 0.204086 0.229241 0.224373 0.204950 0.221856 0.223545 0.190548 0.234027 0.233351 0.203479 0.226076 0.227342 0.00000 -1.05017534e-01 3.89077946e-01 9.63295607e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2669 0.9889 2.4485 2.6541 -76.5841 -81.3354 -93.4267 -4.5916 -0.5111 -0.8240 7.1980 2.4466 -9.6446 -4.5916 -0.5111 -0.8240 -34.2187 -19.4281 28.7742 0.9670 0.5241 14.9706 -10.8208 -8.8026 10.1276 5.9184 -3167.0462 -1100.9956 -973.9411 92.5693 -89.6482 149.2609 7.5059 -156.0785 11.5897 -688.6202 -696.6464 -342.7753 -33.8265 -34.2858 47.4131 0 -694.2328199 3.824E-9 1.711E-5 5.3515297,1.819023,-7.1705527,-3.4137737,-0.3800152,-0.6126002 C01 [X(C10H22O4)] -0.1050175 0.3890779 0.9632956 @ -0.000010179 -0.000014158 -0.000003390 -0.000041208 -0.000003194 0.000007533 0.000006253 -0.000053131 -0.000037163 0.000025096 0.000003196 -0.000044016 -0.000030953 -0.000018285 -0.000027059 0.000055294 0.000010023 0.000034813 0.000015271 0.000040113 0.000027260 -0.000003713 -0.000001054 -0.000009303 0.000038141 0.000044220 0.000020368 -0.000019643 0.000043256 0.000045419 0.000008280 -0.000002688 -0.000010507 0.000005891 0.000004392 0.000008987 -0.000028031 -0.000008246 0.000015186 -0.000004043 -0.000021317 0.000018052 -0.000000431 -0.000002524 -0.000004744 -0.000010631 0.000001386 0.000001169 -0.000009870 -0.000002597 -0.000026077 0.000009912 0.000005637 0.000001352 0.000000258 -0.000000053 -0.000000521 -0.000001739 0.000001318 0.000005539 -0.000011719 -0.000011943 -0.000001545 -0.000009468 0.000005124 0.000003316 0.000006779 -0.000007453 -0.000018791 0.000000168 -0.000014553 0.000008209 -0.000001825 0.000004581 0.000003174 -0.000000513 0.000004975 0.000006363 -0.000001100 -0.000002242 0.000001074 -0.000008991 0.000000240 0.000000512 0.000002277 -0.000009323 -0.000005359 -0.000001972 0.000000855 -0.000003163 0.000004434 -0.000000004 0.000000117 0.000014506 -0.000007432 0.000005917 0.000000357 0.000005612 -0.000006789 -0.000003251 -0.000004377 -0.000013007 0.000007145 0.000006555 -0.000005159 -0.000000782 0.000003094 0.000002232 184.10459999999995 AuxInfo=1/0/N:14,11,12,13,10,8,9,5,7,6,4,3,1,2/E:(2,3)(6,7)(13,14)/rA:36OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3s4s5;s1;s2;s3;s8;s9;s4;s10;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000223797 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:14,11,12,13,10,8,9,5,7,6,4,3,1,2/E:(2,3)(6,7)(13,14)/rA:36OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3s4s5;s1;s2;s3;s8;s9;s4;s10;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17827.inp" -scrdir="/scratch/" chk=000223797-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 000223797 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000061 0.119481 0.028803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.901744e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.3951561551 184 424 184 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,11,12,13,10,8,9,5,7,6,4,3,1,2/E:(2,3)(6,7)(13,14)/rA:36OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3s4s5;s1;s2;s3;s8;s9;s4;s10;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.424668 0.000000 4.260877 3.458128 0.000000 4.772243 4.312464 2.405911 0.000000 2.392716 2.520846 2.446473 2.381517 0.000000 1.451816 1.475386 2.937696 3.765470 1.531569 0.000000 3.771829 2.975159 1.469690 1.450229 1.529680 2.535238 0.000000 1.480429 3.008458 5.182655 6.111202 3.744972 2.452083 4.972679 0.000000 2.966149 1.480741 4.477864 4.622301 3.054272 2.492722 3.564454 3.690524 0.000000 5.097151 3.651376 1.480520 3.481826 3.589525 3.669313 2.482956 5.782306 4.722240 0.000000 2.422407 4.350495 6.521626 7.159867 4.793761 3.754745 6.185096 1.527520 4.693387 7.246848 0.000000 4.212665 2.419810 5.536925 5.885487 4.509674 3.769641 4.786694 4.538824 1.528856 5.414078 5.499808 0.000000 6.114351 5.279024 2.906751 1.466146 3.734985 4.963279 2.435426 7.382971 5.595315 3.526863 8.524526 6.652383 0.000000 5.952628 4.780915 2.419457 4.643762 4.709805 4.635072 3.778768 6.411109 6.027270 1.527973 7.874762 6.656591 4.578492 0.000000 2.645449 3.446196 2.671907 2.596990 1.103429 2.155298 2.147489 3.943411 4.078853 4.041869 4.836016 5.547514 3.978269 4.906052 0.000000 2.608034 2.868034 3.404285 2.604156 1.103837 2.180165 2.168576 4.064703 2.837331 4.469283 4.880766 4.349144 3.993619 5.709094 1.781461 0.000000 2.121215 2.023243 2.619342 4.114403 2.189932 1.107670 2.812452 2.628329 3.365897 3.218929 4.059277 4.426220 5.163181 3.876261 2.498801 3.105475 0.000000 4.129997 2.678268 2.106530 2.109616 2.208721 2.829714 1.115832 5.238459 3.050172 2.455446 6.505181 4.048422 2.691250 3.953773 3.099434 2.562760 3.207031 0.000000 2.124095 2.664824 5.413318 6.440623 4.144097 2.698391 5.186093 1.108158 3.269397 5.756608 2.194217 3.782782 7.616198 6.443232 4.585817 4.424374 2.894015 5.221459 0.000000 2.119989 3.432420 4.982117 6.257082 3.997545 2.709340 5.086067 1.111500 4.431349 5.543744 2.190650 5.261317 7.459710 5.918130 4.019417 4.564719 2.417466 5.465871 1.797919 0.000000 2.531882 2.121243 5.086380 5.045474 3.210095 2.638563 4.111038 3.256995 1.107399 5.553054 3.957107 2.193280 6.191573 6.799351 4.077813 2.785980 3.635511 3.826345 2.969346 4.185163 0.000000 3.540881 2.132147 4.250909 3.914008 2.866938 2.881684 3.095275 4.540960 1.110666 4.565585 5.516956 2.184671 4.799148 6.004297 3.940263 2.457308 3.794202 2.462230 4.276359 5.229124 1.798179 0.000000 4.671814 2.878429 2.124591 3.997316 3.567182 3.256631 2.740010 5.203722 3.990534 1.109512 6.706651 4.494248 4.243202 2.189422 4.219572 4.378272 2.855390 2.419346 4.998666 5.048250 4.886060 4.012476 0.000000 5.890464 4.266956 2.133652 3.428263 4.128622 4.444522 2.753758 6.689129 5.085411 1.111494 8.133470 5.683361 3.053349 2.185099 4.655647 4.841843 4.180251 2.476278 6.613553 6.550409 5.997007 4.722286 1.801248 0.000000 3.396364 5.060177 7.309762 8.149223 5.773463 4.604746 7.100106 2.175450 5.467076 7.915698 1.105459 6.062413 9.479343 8.419495 5.818037 5.930140 4.746306 7.380555 2.547661 2.537960 4.787647 6.383308 7.313096 8.848933 0.000000 2.666672 4.933960 6.591788 7.101799 4.823446 4.040109 6.280399 2.176273 5.330111 7.493196 1.103667 6.323514 8.508697 8.058976 4.621988 4.919023 4.302648 6.769520 3.108491 2.538047 4.576763 6.013796 7.101882 8.392337 1.793317 0.000000 2.680455 4.446478 6.932444 7.277155 4.958007 4.043215 6.373988 2.176777 4.427934 7.660646 1.103929 5.173743 8.659295 8.457759 5.132139 4.804400 4.593727 6.587393 2.539719 3.107707 3.518085 5.223991 7.075472 8.451915 1.792971 1.787892 0.000000 4.926217 3.395102 6.391702 6.405480 5.184872 4.630648 5.476912 5.318980 2.177334 6.321175 6.081398 1.105681 7.145169 7.634841 6.227494 4.812032 5.401277 4.696383 4.596034 6.149904 2.553840 2.523578 5.456896 6.473891 6.658254 6.898214 5.573912 0.000000 4.855679 2.661517 5.317143 5.840155 4.781298 4.113916 4.716375 5.195873 2.179670 4.921967 6.323676 1.104269 6.388650 6.144403 5.849791 4.771961 4.592914 3.826661 4.428120 5.754124 3.109383 2.541383 3.965360 5.070555 6.859091 7.126046 6.119315 1.792573 0.000000 4.201031 2.680293 6.029964 6.657977 5.009148 3.973866 5.450607 4.155503 2.177529 5.876140 5.046825 1.103913 7.496292 6.956787 5.960671 4.953204 4.498222 4.827618 3.223525 4.865719 2.532357 3.103044 4.876746 6.294385 5.435452 5.987515 4.762658 1.793738 1.787426 0.000000 6.381006 5.154510 3.281327 2.136784 4.095107 5.155138 2.703633 7.602692 5.326431 3.504951 8.800764 6.183715 1.111867 4.712235 4.591568 4.261895 5.415747 2.478475 7.679240 7.756523 6.053039 4.462229 4.052730 2.790269 9.731634 8.915444 8.862377 6.609249 5.798429 7.096928 0.000000 6.829835 6.202785 3.900736 2.062012 4.442088 5.804951 3.345783 8.171993 6.386296 4.609962 9.208599 7.487042 1.100793 5.578447 4.550735 4.529875 6.077224 3.654290 8.473509 8.286441 6.886397 5.512317 5.342263 4.113576 10.207066 9.109102 9.293141 7.881051 7.282513 8.372166 1.806479 0.000000 6.423708 5.581030 2.624209 2.127327 4.118453 5.198149 2.754596 7.580029 6.146670 3.109975 8.797283 7.166187 1.106147 3.854478 4.225642 4.622193 5.161097 3.130665 7.833604 7.495466 6.790390 5.482149 4.036082 2.656712 9.692879 8.758548 9.060951 7.778702 6.822530 7.923532 1.811164 1.805516 0.000000 6.743119 5.307914 3.394134 5.524524 5.615974 5.410070 4.633347 7.081015 6.517830 2.175547 8.580486 6.919094 5.307005 1.105540 5.919534 6.571458 4.656944 4.595545 6.969733 6.590090 7.377866 6.530328 2.538592 2.530647 9.049120 8.860898 9.152206 7.894869 6.267122 7.180001 5.259077 6.315075 4.585993 0.000000 6.561771 5.606560 2.670473 4.611175 5.084810 5.277983 4.061623 7.136202 6.797051 2.178107 8.541940 7.545402 4.358074 1.103828 5.109593 6.073063 4.558198 4.401978 7.290114 6.615486 7.526819 6.655712 3.106791 2.534131 9.136579 8.605940 9.140416 8.482727 7.057075 7.914924 4.655315 5.236117 3.444678 1.794322 0.000000 5.510076 4.649136 2.668851 5.051916 4.651627 4.339577 4.058124 5.784568 6.031172 2.175799 7.214353 6.703116 5.258796 1.103768 4.728052 5.720515 3.401133 4.373699 5.880651 5.151127 6.686803 6.179557 2.533556 3.102851 7.676739 7.371286 7.901868 7.741437 6.314946 6.850871 5.502087 6.245795 4.589366 1.792826 1.787440 0.000000 C10H22O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,11,12,13,10,8,9,5,7,6,4,3,1,2/E:(2,3)(6,7)(13,14)/rA:36OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3s4s5;s1;s2;s3;s8;s9;s4;s10;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7782300 0.3279641 0.3183089 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= 8256 NPrTT= 40830 LenC2= 7590 LenP2D= 24381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.45D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -693.930123778103 -694.015703379034 -0.085579600931 -694.217256623984 -0.201553244949 -694.228444627616 -0.011188003632 -694.232557270194 -0.004112642578 -694.232662263147 -0.000104992953 -694.232667847636 -0.000005584490 -694.232669948334 -0.000002100698 -694.232878586759 -0.000208638425 -694.232878944382 -0.000000357623 -694.232878925516 0.000000018867 -694.232878977527 -0.000000052012 -694.232878979338 -0.000000001811 -694.232878979489 -0.000000000151 -694.232878979507 -0.000000000018 -694.232878979514 -0.000000000008 -694.232878980 16 6.908504221756e+02 -3.636040108830e+03 1.244561651520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024877. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.24D-15 1.00D-09 XBig12= 1.01D+02 1.48D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.24D-15 1.00D-09 XBig12= 1.98D+01 4.31D-01. 108 vectors produced by pass 2 Test12= 7.24D-15 1.00D-09 XBig12= 8.45D-02 2.38D-02. 108 vectors produced by pass 3 Test12= 7.24D-15 1.00D-09 XBig12= 9.08D-06 2.57D-04. 45 vectors produced by pass 4 Test12= 7.24D-15 1.00D-09 XBig12= 4.08D-10 1.87D-06. 3 vectors produced by pass 5 Test12= 7.24D-15 1.00D-09 XBig12= 1.49D-14 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 480 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.599 -3.424 119.570 0.350 -1.853 117.287 186.910 -3.785 182.856 -1.638 -2.670 188.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1908.100S Sun Dec 3 04:49:23 2017 -18.76062 -18.76057 -18.75810 -18.75731 -9.98899 -9.98528 -9.94055 -9.93814 -9.93697 -9.93145 -9.89013 -9.88569 -9.88539 -9.88408 -0.95795 -0.95274 -0.90234 -0.89906 -0.71685 -0.68901 -0.67512 -0.66449 -0.62349 -0.57474 -0.55904 -0.54921 -0.53189 -0.50971 -0.45585 -0.45499 -0.44583 -0.43505 -0.41860 -0.40533 -0.40106 -0.39467 -0.38036 -0.37520 -0.35539 -0.35206 -0.34242 -0.33762 -0.33691 -0.32970 -0.32516 -0.31743 -0.31258 -0.30917 -0.30700 -0.28988 -0.26836 -0.26427 -0.24700 -0.21939 -0.21425 -0.20947 -0.20256 0.05699 0.06322 0.07037 0.07620 0.08158 0.09042 0.09812 0.09938 0.10650 0.11248 0.11728 0.13087 0.13948 0.14311 0.15121 0.15972 0.16438 0.16753 0.17111 0.17582 0.17718 0.17941 0.18198 0.18340 0.18692 0.18923 0.19237 0.19333 0.19563 0.20187 0.20488 0.21180 0.23037 0.23776 0.25234 0.26101 0.26814 0.27128 0.27917 0.28313 0.28487 0.29114 0.30252 0.30627 0.31260 0.32045 0.32647 0.33401 0.34348 0.35027 0.35900 0.38457 0.39756 0.40798 0.41399 0.42818 0.43539 0.46152 0.47224 0.47933 0.49048 0.51705 0.52661 0.54564 0.56447 0.66310 0.73600 0.75601 0.77639 0.81825 0.82331 0.84549 0.85268 0.85874 0.86862 0.88210 0.89139 0.91057 0.92795 0.94474 0.95605 0.98853 0.99212 0.99753 1.02533 1.04388 1.05816 1.06564 1.07188 1.07261 1.07975 1.08471 1.08722 1.09221 1.10593 1.11845 1.13352 1.14591 1.14932 1.17847 1.19043 1.20016 1.23826 1.24931 1.28620 1.29007 1.30248 1.32590 1.37859 1.69973 1.72881 1.79552 1.82649 22.42929 22.49844 22.51104 22.52184 22.54750 22.57559 22.61974 22.63074 22.63999 22.66262 41.53749 41.54156 41.55761 41.58199 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.274973 -0.279188 -0.280430 -0.247765 -0.502244 -0.003890 0.049559 -0.210395 -0.227712 -0.246442 -0.681562 -0.682393 -0.511695 -0.677408 0.258836 0.239722 0.230534 0.191531 0.211173 0.193778 0.223760 0.190644 0.225415 0.188456 0.204099 0.229245 0.224362 0.204950 0.221837 0.223514 0.190503 0.234009 0.233301 0.203475 0.226064 0.227329 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 O O O O C C C C C C C C C C -0.274973 -0.279188 -0.280430 -0.247765 -0.003686 0.226645 0.241090 0.194556 0.186692 0.167429 -0.023856 -0.032092 0.146118 -0.020540 0.00000 -3.94516890e-02 5.49692480e-01 8.86906832e-01 1.41598620e+02 -3.42387236e+00 1.19570203e+02 3.49684408e-01 -1.85348939e+00 1.17286877e+02 -13.9393 -5.9373 -0.0005 0.0007 0.0007 9.5534 21.7234 28.0237 45.4993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1149 26.7734 45.2269 48.0403 59.2812 71.7161 91.9260 104.0828 123.8328 159.6751 177.0086 193.1179 207.9252 222.1463 233.9581 239.6670 251.9482 255.9697 296.4541 319.1134 351.2377 381.6855 414.3513 510.9883 558.4132 574.6986 625.1739 751.2032 788.2416 810.9213 811.9949 815.5440 835.2896 884.6457 901.8448 917.2615 984.2007 1022.1942 1030.7551 1042.8756 1051.2757 1058.3067 1093.0488 1102.0995 1107.9573 1113.3766 1120.0536 1134.3746 1136.1565 1137.6520 1144.2190 1158.5408 1216.1080 1246.7656 1251.7511 1252.8664 1269.4623 1316.2208 1334.4630 1347.6067 1355.9363 1363.1195 1382.3326 1385.7352 1393.0270 1398.3403 1399.1239 1425.9422 1452.6733 1453.8691 1457.4471 1459.8367 1460.6949 1478.1089 1478.8146 1481.8812 1482.8647 1493.3775 1497.3573 1499.7491 2917.7662 2934.7129 2943.4196 2948.6789 2951.6893 2989.5089 2992.1475 2992.7018 3000.8884 3011.2932 3014.1341 3022.5266 3034.8903 3037.5134 3086.8424 3089.6945 3089.8135 3095.7622 3098.4556 3099.3689 3099.7132 3112.3407 3.0077 2.8660 2.7470 3.0543 2.2751 1.9856 2.6512 2.2883 2.9781 2.2397 2.8043 2.1036 1.6337 2.6114 1.6624 1.1797 1.8751 1.4738 4.0635 3.1520 3.7512 3.3773 3.2640 3.9509 2.9527 3.7970 3.4204 3.2015 2.7692 1.1159 1.0856 1.1142 2.7237 3.0653 4.8660 3.2839 4.6721 2.5151 3.7119 2.9870 3.0350 3.5931 3.3653 2.2789 1.7677 1.5140 2.1013 1.4257 1.7404 1.4395 1.6337 1.6954 1.4501 1.1526 1.1531 1.1519 1.2497 1.2323 1.1811 1.2301 1.4494 1.2766 1.3698 1.2349 1.2583 1.3209 1.3170 1.1555 1.0869 1.0530 1.0413 1.0415 1.0408 1.0490 1.0494 1.0449 1.0496 1.0814 1.0802 1.0840 1.0815 1.0424 1.0564 1.0596 1.0607 1.0359 1.0358 1.0361 1.1047 1.0886 1.0999 1.1011 1.0610 1.0940 1.0990 1.0990 1.0989 1.1011 1.1011 1.1017 1.1012 1.0999 0.0006 0.0012 0.0033 0.0042 0.0047 0.0060 0.0132 0.0146 0.0269 0.0336 0.0518 0.0462 0.0416 0.0759 0.0536 0.0399 0.0701 0.0569 0.2104 0.1891 0.2727 0.2899 0.3302 0.6078 0.5425 0.7389 0.7876 1.0644 1.0137 0.4323 0.4217 0.4366 1.1196 1.4134 2.3318 1.6279 2.6664 1.5483 2.3236 1.9140 1.9763 2.3711 2.3689 1.6309 1.2785 1.1058 1.5531 1.0809 1.3236 1.0977 1.2602 1.3407 1.2636 1.0556 1.0645 1.0653 1.1866 1.2578 1.2392 1.3162 1.5700 1.3975 1.5422 1.3972 1.4386 1.5218 1.5189 1.3843 1.3514 1.3114 1.3032 1.3078 1.3083 1.3503 1.3522 1.3520 1.3598 1.4209 1.4269 1.4366 5.4246 5.2896 5.3926 5.4283 5.4446 5.4544 5.4638 5.4672 5.8612 5.8161 5.8877 5.9265 5.7577 5.9469 6.1697 6.1812 6.1814 6.2174 6.2280 6.2353 6.2341 6.2771 0.1380 0.4901 0.0395 0.6909 2.3600 3.9245 0.8015 1.4234 2.9442 17.3496 1.3337 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