Gaussian 09 GINC-KIMIK2021 CBGUSER 000081894 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.13789999999995 0 1 AuxInfo=1/0/N:12,8,15,13,14,3,7,9,10,4,5,6,11,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.1/rA:33OO1CCCC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;;s7;s6;s6;s1s2s7;s8;s9;s10;s13s14;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17413.inp" -scrdir="/scratch/" chk=000081894.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 000081894 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 14 15 5 11 11 4 5 16 17 6 18 19 20 21 9 10 8 11 22 23 12 24 25 13 26 14 27 28 29 30 15 31 15 32 33 1.4592 1.3805 1.2076 1.534 1.5257 1.1086 1.1109 1.5056 1.1101 1.109 1.1044 1.1043 1.403 1.4037 1.534 1.5016 1.1123 1.1117 1.5244 1.1087 1.111 1.3977 1.0878 1.397 1.0885 1.0971 1.0963 1.0963 1.3982 1.0887 1.3988 1.0888 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 16 3 3 3 6 6 18 1 1 1 3 3 20 4 4 9 8 8 8 11 11 22 7 7 7 12 12 24 6 6 13 6 6 14 1 1 2 8 8 8 28 28 29 9 9 15 10 10 15 13 13 14 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 11 5 16 17 16 17 17 6 18 19 18 19 19 3 20 21 20 21 21 9 10 10 11 22 23 22 23 23 12 24 25 24 25 25 13 26 26 14 27 27 2 7 7 28 29 30 29 30 30 15 31 31 15 32 32 14 33 33 118.1854 111.0884 110.3513 110.1279 109.9572 109.6526 105.5161 110.5207 110.0557 110.1956 110.1035 110.4889 105.3596 108.9324 101.3389 109.0172 113.3752 112.7057 110.7864 120.3114 120.1125 119.5753 111.0781 110.5541 110.8625 108.5777 110.4639 105.1212 111.4172 109.7862 109.5576 110.0788 110.2359 105.6014 120.084 120.0962 119.8197 120.0955 119.9903 119.914 121.7208 108.1959 130.0828 110.9356 111.8562 111.8876 107.1753 107.2579 107.4749 120.2439 119.8121 119.944 120.2347 119.8252 119.94 119.7661 120.1323 120.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 18 18 19 19 4 4 10 10 4 4 9 9 11 11 11 22 22 22 23 23 23 8 8 22 22 23 23 7 7 7 24 24 24 25 25 25 6 6 26 26 6 6 27 27 9 9 31 31 10 10 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 5 5 5 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 20 21 2 7 6 18 19 6 18 19 6 18 19 1 20 21 1 20 21 1 20 21 9 10 9 10 9 10 13 26 13 26 14 27 14 27 12 24 25 12 24 25 12 24 25 1 2 1 2 1 2 28 29 30 28 29 30 28 29 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 -81.9381 158.2884 41.4189 -1.8305 177.9186 179.7088 -58.4651 57.3035 57.4857 179.3118 -64.9196 -58.6069 63.2192 178.9877 -172.3276 -60.322 66.5443 -49.8761 62.1295 -171.0041 65.711 177.7166 -55.4171 -95.5927 84.0952 142.6094 -37.7027 26.6408 -153.6713 179.9363 0.0343 0.2467 -179.6553 -179.9133 -0.0974 -0.2231 179.5928 175.5871 -62.2029 53.3357 54.9786 177.1886 -67.2728 -61.1921 61.018 176.5565 149.0156 -31.2633 -89.2155 90.5057 25.5662 -154.7127 179.3668 -61.0221 59.6299 57.3258 176.9369 -62.4111 -58.7739 60.8372 -178.5107 -0.0971 179.9217 179.8051 -0.1761 0.0497 -179.9735 -179.7664 0.2105 -0.0774 179.955 179.9038 -0.0638 0.1011 -179.9313 -179.8757 0.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 6876 LenP2D= 22201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.05D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00275 0.00319 0.00358 0.00437 0.00615 0.00881 0.01500 0.01977 0.02047 0.02080 0.02086 0.02105 0.02108 0.02114 0.02116 0.02119 0.03591 0.03673 0.03715 0.04156 0.04461 0.04681 0.04852 0.05090 0.05313 0.05445 0.05519 0.05531 0.05561 0.08090 0.08239 0.09208 0.09573 0.11631 0.12005 0.12121 0.12777 0.13178 0.13757 0.15873 0.15992 0.15999 0.16000 0.16000 0.16000 0.16003 0.16056 0.20961 0.21722 0.21911 0.22000 0.22001 0.22116 0.22298 0.23215 0.23469 0.24964 0.25120 0.28207 0.28698 0.29488 0.29768 0.30110 0.31568 0.32210 0.32339 0.32407 0.32499 0.32549 0.32610 0.32706 0.32724 0.33013 0.33116 0.33351 0.33912 0.34036 0.34094 0.34317 0.34955 0.34980 0.35024 0.35079 0.35148 0.41624 0.41664 0.45264 0.45591 0.45906 0.47589 0.49143 0.86081 RFO step: Lambda=-4.11600130D-09. 1 2 0.00063767 0.00000020 0.00000014 0.00000001 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 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 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 2.82243 2.64916 2.36766 2.93850 2.89993 2.09053 2.08887 2.87683 2.09376 2.09381 2.08435 2.08926 2.68071 2.68172 2.91854 2.87103 2.09762 2.08753 2.91501 2.09186 2.08887 2.67129 2.07399 2.67017 2.07388 2.08807 2.09111 2.09090 2.67215 2.07133 2.67305 2.07123 2.07079 2.03206 1.94146 1.91310 1.90980 1.91308 1.91022 1.87497 1.95577 1.89763 1.90251 1.92041 1.91846 1.86674 1.93635 1.81302 1.89797 1.95000 1.93796 1.92428 2.10950 2.10614 2.06708 1.97276 1.91183 1.94957 1.87156 1.90058 1.85206 1.95333 1.90717 1.90118 1.91880 1.92680 1.85378 2.11034 2.08322 2.08961 2.10978 2.08352 2.08987 2.14811 1.92793 2.20709 1.93756 1.93958 1.94453 1.87999 1.87995 1.87940 2.09632 2.09269 2.09416 2.09695 2.09215 2.09408 2.08590 2.09868 2.09860 -1.50114 2.68435 0.63510 -0.04812 3.08367 3.13135 -1.02526 1.00388 1.01283 3.13940 -1.11465 -1.03911 1.08746 3.11660 -3.09731 -1.08313 1.07304 -0.97877 1.03541 -3.09161 1.07340 3.08758 -1.03944 -1.63049 1.47785 2.53922 -0.63563 0.48783 -2.68701 3.10790 -0.03912 -0.00117 3.13500 -3.10825 0.03796 0.00089 -3.13609 3.04533 -1.10835 0.90985 0.95964 3.08914 -1.17584 -1.08718 1.04233 3.06053 2.70673 -0.44509 -1.46773 1.66364 0.52917 -2.62264 3.13416 -1.05703 1.03890 1.01132 3.10333 -1.08393 -1.02824 1.06377 -3.12350 0.00047 3.13748 -3.13568 0.00133 0.00009 -3.13738 3.13706 -0.00041 0.00053 3.13817 -3.13647 0.00116 -0.00081 -3.13844 3.13665 -0.00098 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00013 -0.00005 0.00005 0.00005 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00008 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00002 0.00002 0.00004 0.00004 -0.00005 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00004 0.00000 -0.00005 0.00006 -0.00001 -0.00004 -0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00006 -0.00005 0.00011 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00033 -0.00031 -0.00035 0.00003 0.00006 0.00008 0.00010 0.00008 0.00010 0.00012 0.00011 0.00007 0.00010 0.00008 0.00028 0.00032 0.00024 0.00024 0.00028 0.00020 0.00028 0.00032 0.00025 -0.00029 -0.00028 -0.00028 -0.00028 -0.00032 -0.00032 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00023 0.00020 0.00024 0.00013 0.00010 0.00014 0.00021 0.00018 0.00022 0.00053 0.00056 0.00059 0.00062 0.00057 0.00060 0.00015 0.00015 0.00014 0.00018 0.00018 0.00017 0.00017 0.00016 0.00015 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00005 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 -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 -0.00010 -0.00010 -0.00014 0.00014 0.00011 0.00005 0.00007 0.00006 0.00005 0.00006 0.00005 0.00004 0.00006 0.00005 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00069 -0.00065 -0.00069 -0.00066 -0.00071 -0.00068 0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00004 0.00005 0.00006 0.00006 0.00005 0.00007 0.00006 0.00005 0.00006 0.00006 0.00042 0.00039 0.00044 0.00041 0.00041 0.00038 0.00005 0.00005 0.00005 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00011 0.00014 -0.00003 0.00005 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00006 0.00004 0.00002 0.00002 -0.00002 0.00009 0.00006 -0.00005 -0.00007 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00002 -0.00004 0.00004 -0.00002 -0.00005 -0.00005 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00007 0.00008 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00043 -0.00041 -0.00049 0.00017 0.00017 0.00013 0.00017 0.00014 0.00015 0.00019 0.00016 0.00011 0.00016 0.00013 0.00025 0.00031 0.00023 0.00021 0.00027 0.00019 0.00026 0.00033 0.00024 -0.00098 -0.00094 -0.00097 -0.00094 -0.00103 -0.00100 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00005 0.00028 0.00026 0.00030 0.00019 0.00017 0.00021 0.00026 0.00024 0.00028 0.00095 0.00095 0.00103 0.00103 0.00098 0.00098 0.00020 0.00020 0.00019 0.00021 0.00021 0.00021 0.00020 0.00021 0.00020 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 2.82232 2.64930 2.36762 2.93856 2.89995 2.09053 2.08887 2.87680 2.09376 2.09380 2.08436 2.08926 2.68071 2.68172 2.91855 2.87096 2.09761 2.08754 2.91504 2.09185 2.08886 2.67129 2.07398 2.67016 2.07388 2.08806 2.09110 2.09089 2.67215 2.07133 2.67305 2.07123 2.07079 2.03211 1.94140 1.91308 1.90981 1.91310 1.91023 1.87500 1.95578 1.89760 1.90245 1.92046 1.91848 1.86676 1.93632 1.81311 1.89803 1.94995 1.93789 1.92428 2.10951 2.10615 2.06707 1.97281 1.91185 1.94953 1.87159 1.90057 1.85200 1.95328 1.90718 1.90121 1.91880 1.92679 1.85379 2.11035 2.08321 2.08961 2.10979 2.08353 2.08986 2.14809 1.92787 2.20718 1.93756 1.93957 1.94450 1.88000 1.87997 1.87942 2.09632 2.09269 2.09417 2.09695 2.09215 2.09408 2.08589 2.09869 2.09860 -1.50157 2.68394 0.63462 -0.04795 3.08383 3.13148 -1.02509 1.00402 1.01297 3.13959 -1.11449 -1.03899 1.08762 3.11673 -3.09706 -1.08282 1.07327 -0.97856 1.03568 -3.09142 1.07366 3.08790 -1.03920 -1.63147 1.47691 2.53824 -0.63657 0.48680 -2.68801 3.10791 -0.03909 -0.00119 3.13499 -3.10827 0.03797 0.00090 -3.13604 3.04561 -1.10809 0.91015 0.95982 3.08931 -1.17564 -1.08692 1.04257 3.06081 2.70767 -0.44414 -1.46671 1.66467 0.53015 -2.62166 3.13435 -1.05683 1.03909 1.01154 3.10354 -1.08373 -1.02803 1.06397 -3.12330 0.00048 3.13748 -3.13568 0.00133 0.00010 -3.13737 3.13703 -0.00044 0.00055 3.13818 -3.13645 0.00117 -0.00084 -3.13846 3.13663 -0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.002183 0.000638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.083112e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 14 15 5 11 11 4 5 16 17 6 18 19 20 21 9 10 8 11 22 23 12 24 25 13 26 14 27 28 29 30 15 31 15 32 33 1.4936 1.4019 1.2529 1.555 1.5346 1.1063 1.1054 1.5224 1.108 1.108 1.103 1.1056 1.4186 1.4191 1.5444 1.5193 1.11 1.1047 1.5426 1.107 1.1054 1.4136 1.0975 1.413 1.0974 1.105 1.1066 1.1065 1.414 1.0961 1.4145 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 4 5 5 16 3 3 3 6 6 18 1 1 1 3 3 20 4 4 9 8 8 8 11 11 22 7 7 7 12 12 24 6 6 13 6 6 14 1 1 2 8 8 8 28 28 29 9 9 15 10 10 15 13 13 14 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 11 5 16 17 16 17 17 6 18 19 18 19 19 3 20 21 20 21 21 9 10 10 11 22 23 22 23 23 12 24 25 24 25 25 13 26 26 14 27 27 2 7 7 28 29 30 29 30 30 15 31 31 15 32 32 14 33 33 116.4285 111.2374 109.6125 109.4233 109.6114 109.4474 107.428 112.0571 108.7261 109.0061 110.0317 109.9197 106.9563 110.9445 103.8785 108.7456 111.7268 111.037 110.253 120.8652 120.6731 118.4351 113.0309 109.5396 111.7022 107.2322 108.8954 106.115 111.9174 109.2725 108.9295 109.9389 110.3974 106.2137 120.9137 119.3597 119.7258 120.8815 119.3771 119.7408 123.0778 110.4624 126.4571 111.0141 111.1299 111.4132 107.7156 107.7134 107.6817 120.1104 119.9024 119.9867 120.1462 119.8715 119.9819 119.5131 120.2456 120.2409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 18 18 19 19 4 4 10 10 4 4 9 9 11 11 11 22 22 22 23 23 23 8 8 22 22 23 23 7 7 7 24 24 24 25 25 25 6 6 26 26 6 6 27 27 9 9 31 31 10 10 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 5 5 5 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 20 21 2 7 6 18 19 6 18 19 6 18 19 1 20 21 1 20 21 1 20 21 9 10 9 10 9 10 13 26 13 26 14 27 14 27 12 24 25 12 24 25 12 24 25 1 2 1 2 1 2 28 29 30 28 29 30 28 29 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 -86.0089 153.8018 36.3888 -2.7568 176.6811 179.4133 -58.7431 57.5179 58.0307 179.8743 -63.8646 -59.5364 62.3072 178.5682 -177.4627 -62.0587 61.4808 -56.0794 59.3245 -177.136 61.5012 176.9051 -59.5554 -93.4204 84.6744 145.4864 -36.4188 27.9508 -153.9544 178.0696 -2.2412 -0.0669 179.6223 -178.0893 2.1748 0.0509 -179.6849 174.4845 -63.5038 52.1305 54.9832 176.9949 -67.3709 -62.2907 59.7211 175.3553 155.084 -25.5016 -84.0948 95.3196 30.3195 -150.2661 179.5739 -60.5632 59.5244 57.9446 177.8076 -62.1048 -58.9137 60.9492 -178.9632 0.0268 179.7641 -179.6613 0.076 0.0052 -179.7585 179.7401 -0.0236 0.0306 179.8038 -179.7065 0.0667 -0.0464 -179.8196 179.7171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:12,8,15,13,14,3,7,9,10,4,5,6,11,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.1/rA:33OO1CCCC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;;s7;s6;s6;s1s2s7;s8;s9;s10;s13s14;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262119 0.000000 2.429333 3.221953 0.000000 3.791763 4.452193 1.534022 0.000000 1.459206 2.717290 1.525689 2.522928 0.000000 4.923388 5.379416 2.497883 1.505627 3.852962 0.000000 2.335618 2.459272 4.375665 5.868330 3.714922 6.767313 0.000000 3.627559 2.941915 5.616250 7.051994 4.876490 7.966747 1.533967 0.000000 5.667289 6.472107 3.382414 2.523393 4.710973 1.402987 7.515110 8.837444 0.000000 5.624898 5.527197 3.275476 2.521464 4.636491 1.403667 7.194811 8.228215 2.425416 0.000000 1.380523 1.207591 3.140617 4.556526 2.436821 5.546743 1.501550 2.502888 6.447618 5.946077 0.000000 4.820703 4.415424 6.869146 8.357963 6.184874 9.203302 2.526812 1.524444 9.960236 9.491134 3.855173 0.000000 6.876657 7.506020 4.589834 3.807308 6.006968 2.426468 8.545258 9.840680 1.397672 2.796428 7.540488 10.907398 0.000000 6.841145 6.709730 4.511190 3.805594 5.948238 2.426601 8.264929 9.298041 2.796668 1.396981 7.116734 10.481080 2.419446 0.000000 7.394574 7.613357 5.055471 4.310835 6.536269 2.805211 8.888012 10.054082 2.424283 2.424091 7.839163 11.152007 1.398220 1.398817 0.000000 2.605716 3.803745 1.108592 2.182901 2.170551 2.735441 4.374479 5.769597 3.186342 3.661069 3.436090 6.849681 4.324484 4.683823 4.962448 0.000000 2.727911 2.708214 1.110858 2.181750 2.168346 2.741806 4.182456 5.266100 3.803144 3.031699 2.926538 6.543355 4.798990 4.214871 4.971825 1.766876 0.000000 4.138477 4.395491 2.180251 1.110091 2.762365 2.155964 6.168141 7.180622 3.360872 2.696940 4.735324 8.584296 4.525775 4.057996 4.806548 3.102646 2.543861 0.000000 4.055014 5.141423 2.181198 1.108969 2.754857 2.159999 6.300185 7.556711 2.658318 3.400618 5.064446 8.820637 4.036254 4.557895 4.813892 2.558817 3.102888 1.764730 0.000000 1.995690 3.712340 2.210107 2.822916 1.104436 4.215538 4.306493 5.521941 4.846910 5.224891 3.243943 6.732946 6.214604 6.512376 6.937154 2.571395 3.115358 3.149688 2.597943 0.000000 2.097343 2.469996 2.201773 2.862702 1.104278 4.240774 4.022006 4.897383 5.300838 4.806046 2.602237 6.327918 6.572355 6.180584 6.949541 3.106578 2.516049 2.652390 3.205101 1.817924 0.000000 2.832718 2.986273 4.462533 5.995601 4.157161 6.678819 1.112331 2.188253 7.312492 7.060489 2.134518 2.749262 8.216550 7.992919 8.530711 4.248344 4.176479 6.433969 6.485150 4.785531 4.630907 0.000000 2.393496 3.285679 4.685476 6.137539 3.841441 7.130543 1.111684 2.191687 7.753519 7.741465 2.158169 2.802709 8.851991 8.840710 9.350812 4.568017 4.742874 6.510096 6.382352 4.153344 4.275479 1.765861 0.000000 3.773823 3.104368 5.879703 7.217182 4.902341 8.281682 2.175738 1.108746 9.216965 8.583807 2.772591 2.171128 10.307900 9.746541 10.552161 6.171495 5.626466 7.222478 7.650351 5.457824 4.746858 3.103705 2.535982 0.000000 4.026991 2.696744 5.648005 7.033969 5.096476 7.836837 2.174466 1.110977 8.801236 7.908471 2.699941 2.174811 9.722143 8.923325 9.781146 5.900167 5.095295 7.079238 7.679306 5.905627 4.996107 2.571319 3.105524 1.768094 0.000000 5.537335 6.703192 3.496068 2.731983 4.617921 2.163821 7.491509 8.894293 1.087755 3.413198 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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 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85931 0.94880 0.88271 1.08975 1.17260 1.17919 0.27909 0.37541 0.33088 1.13244 0.85923 0.97292 0.83077 1.19821 1.10171 1.11666 0.38895 0.36988 0.23832 1.17428 0.81421 0.72833 0.60667 0.84941 0.88541 0.93643 0.03549 0.13844 0.21359 1.17423 0.81417 0.71985 0.69710 0.86871 0.89039 0.92967 0.07633 0.15023 0.25416 1.17441 0.81413 0.74912 0.61720 0.75642 0.85759 0.97770 0.03816 0.11814 0.21532 1.17439 0.81393 0.75854 0.37245 0.85568 0.81227 0.92391 -0.02615 0.04805 -0.24590 1.17423 0.81418 0.72570 0.64567 0.86762 0.90665 0.91968 0.09129 0.17947 0.17186 1.17427 0.81434 0.72436 0.59937 0.85953 0.90516 0.90042 0.06921 0.15479 0.15186 1.17436 0.81403 0.75230 0.53547 0.86664 0.82842 0.93561 0.12847 0.18871 0.20860 1.17436 0.81403 0.75222 0.53462 0.87268 0.83028 0.92883 0.17435 0.20110 0.12978 1.17459 0.81391 0.80899 0.21990 0.84653 0.79258 0.83080 0.07794 0.12593 0.06741 1.17422 0.81436 0.72625 0.67433 0.89971 0.90148 0.92027 0.17948 0.18357 0.21950 1.17439 0.81412 0.75620 0.50560 0.86805 0.81920 0.93317 0.13364 0.17321 0.05126 1.17439 0.81412 0.75606 0.50868 0.86201 0.81665 0.94187 0.07476 0.15255 0.13204 1.17438 0.81415 0.75473 0.51971 0.87648 0.82913 0.91751 0.17580 0.20752 -0.02102 0.51074 0.26170 0.51024 0.23808 0.51182 0.27381 0.51337 0.27905 0.51589 0.26078 0.51141 0.26259 0.50477 0.26406 0.50568 0.25125 0.51291 0.27865 0.51002 0.26344 0.52060 0.24038 0.51973 0.23749 0.51427 0.26079 0.51446 0.27290 0.51487 0.27238 0.51995 0.25304 0.51976 0.25242 0.51984 0.24864 0.1426 0.2098 1.4554 1.4773 -85.0649 -88.0410 -89.7307 -0.5358 2.4743 -1.9862 2.5473 -0.4288 -2.1185 -0.5358 2.4743 -1.9862 -0.6914 -22.8428 12.8821 -7.2296 35.2213 9.8193 -38.9336 -3.0853 5.2252 -1.0428 -7157.1497 -589.9476 -513.2521 -240.3730 4.1562 -65.7521 58.1686 34.1667 48.7400 -1316.4017 -1281.7424 -186.5263 0.7327 5.9371 -30.0270 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 0 188.13789999999995 AuxInfo=1/0/N:12,8,15,13,14,3,7,9,10,4,5,6,11,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.1/rA:33OO1CCCC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;;s7;s6;s6;s1s2s7;s8;s9;s10;s13s14;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335010 0.000000 2.494848 3.363228 0.000000 3.874526 4.512538 1.554989 0.000000 1.493566 2.766028 1.534576 2.549838 0.000000 5.046128 5.527849 2.552156 1.522354 3.907535 0.000000 2.400550 2.477951 4.499250 5.982939 3.790057 6.945295 0.000000 3.736602 2.945445 5.746349 7.149850 4.985141 8.117535 1.544426 0.000000 5.813948 6.667488 3.435257 2.558459 4.769779 1.418571 7.762801 9.058900 0.000000 5.753204 5.690230 3.354175 2.556483 4.718892 1.419104 7.342793 8.343058 2.437894 0.000000 1.401876 1.252911 3.238429 4.623107 2.461668 5.685039 1.519284 2.555278 6.630916 6.087992 0.000000 4.937674 4.440633 7.003892 8.477188 6.310048 9.367818 2.557978 1.542555 10.207226 9.599618 3.918570 0.000000 7.034448 7.739918 4.657758 3.860891 6.081302 2.463933 8.810689 10.077635 1.413584 2.820738 7.750221 11.162391 0.000000 6.983739 6.913393 4.597587 3.858871 6.040806 2.463490 8.441745 9.437488 2.820028 1.412993 7.289587 10.608030 2.443575 0.000000 7.552839 7.851440 5.139848 4.373700 6.627554 2.851756 9.121829 10.253921 2.450158 2.450499 8.045162 11.351484 1.414043 1.414519 0.000000 2.713266 4.045609 1.106263 2.190119 2.172172 2.785632 4.619475 6.016452 3.230624 3.739256 3.630674 7.107231 4.384941 4.772506 5.044827 0.000000 2.753399 2.878478 1.105381 2.187019 2.169406 2.794178 4.244696 5.341987 3.852999 3.119114 3.007240 6.602257 4.869130 4.309918 5.061737 1.782747 0.000000 4.166998 4.331323 2.179869 1.107969 2.770092 2.168108 6.173065 7.162778 3.401484 2.724601 4.704199 8.586219 4.588490 4.109939 4.875193 3.095411 2.522236 0.000000 4.138767 5.179343 2.183542 1.107998 2.764648 2.166701 6.438703 7.679953 2.689093 3.426936 5.124922 8.983267 4.086055 4.605735 4.872795 2.540218 3.095430 1.780817 0.000000 2.058550 3.753690 2.196513 2.835431 1.102992 4.242962 4.437206 5.686445 4.875663 5.281445 3.287726 6.933842 6.256638 6.577920 6.998103 2.530178 3.099916 3.165184 2.596401 0.000000 2.124709 2.435010 2.189820 2.821521 1.105587 4.235686 4.051481 4.968118 5.302857 4.841551 2.582787 6.419225 6.597386 6.231143 6.996669 3.098615 2.519691 2.585445 3.140122 1.811955 0.000000 2.833681 3.009867 4.530973 6.070358 4.172513 6.824575 1.110011 2.182686 7.542577 7.163911 2.130620 2.762538 8.466642 8.130054 8.738203 4.461607 4.167731 6.393733 6.595307 4.864656 4.601292 0.000000 2.459815 3.287753 4.826664 6.295839 3.938792 7.344559 1.104672 2.206199 8.039045 7.920653 2.148381 2.851275 9.149510 9.045058 9.612222 4.816080 4.808944 6.568913 6.574904 4.325237 4.331136 1.770065 0.000000 3.920085 3.098765 6.049909 7.352060 5.059325 8.462818 2.176966 1.106963 9.457563 8.739913 2.830916 2.183908 10.563253 9.923936 10.779385 6.435515 5.753629 7.252623 7.802154 5.664884 4.878008 3.093945 2.537365 0.000000 4.096281 2.681896 5.724894 7.056417 5.150501 7.917126 2.171350 1.105383 8.951842 7.957367 2.736852 2.188587 9.894301 9.002019 9.920751 6.101748 5.134065 6.978381 7.720163 6.002572 5.009263 2.553073 3.103077 1.769338 0.000000 5.687750 6.894848 3.536985 2.760324 4.664504 2.177964 7.770909 9.152197 1.097507 3.433512 6.692421 10.265701 2.177449 3.917518 3.442394 3.158842 4.212323 3.717520 2.470803 4.531325 5.320505 7.597028 7.896019 9.505389 9.176379 0.000000 5.576189 5.101604 3.395168 2.757102 4.571130 2.178584 7.005622 7.846505 3.433491 1.097449 5.699492 9.161792 3.918174 2.177031 3.442744 4.035803 2.937266 2.537073 3.760686 5.279346 4.469063 6.912770 7.679362 8.190605 7.365372 4.341648 0.000000 5.859997 5.060601 7.890697 9.319319 7.167222 10.219036 3.521245 2.196096 11.128462 10.364303 4.741103 1.104959 12.074510 11.372132 12.191150 8.077237 7.429510 9.335826 9.861285 7.820662 7.151262 3.787069 3.858880 2.524406 2.536731 11.232303 9.843846 0.000000 5.194416 4.756178 7.041760 8.551407 6.569119 9.287642 2.829251 2.198774 10.057061 9.461617 4.213034 1.106565 10.906102 10.358058 11.049475 7.032350 6.561209 8.750788 9.115263 7.244830 6.791505 2.577269 3.229243 3.110038 2.552222 10.158595 9.082074 1.785929 0.000000 5.044849 5.002814 7.300832 8.789778 6.487835 9.751441 2.825322 2.202268 10.502135 10.126689 4.268723 1.106459 11.510243 11.167641 11.823347 7.314166 7.052648 8.965690 9.174895 6.954204 6.687887 3.108059 2.671886 2.557724 3.115415 10.446527 9.763355 1.785819 1.786753 0.000000 7.753422 8.653451 5.479590 4.735368 6.852569 3.453483 9.546019 10.874892 2.178190 3.916821 8.560412 11.895603 1.096100 3.438398 2.179510 5.054041 5.781560 5.532719 4.782390 6.911048 7.455449 9.159389 9.805042 11.381290 10.753194 2.504217 5.014255 12.845497 11.605510 12.182256 0.000000 7.671543 7.303512 5.388530 4.732560 6.788681 3.452984 8.933408 9.800208 3.916058 2.177282 7.807652 10.956265 3.438240 1.096047 2.179843 5.644165 4.929192 4.817519 5.559407 7.422871 6.872322 8.599915 9.631186 10.307214 9.254292 5.013545 2.503307 11.649701 10.675191 11.601245 4.346361 0.000000 8.574640 8.827969 6.196881 5.469494 7.698741 3.947570 10.049909 11.161636 3.444292 3.444392 9.029000 12.207213 2.182053 2.182431 1.095817 6.048707 6.066585 5.951153 5.948761 8.075095 8.074736 9.599940 10.560617 11.733621 10.794018 4.348279 4.348329 13.037448 11.841856 12.701842 2.513847 2.514138 0.000000 1.4592800 0.1728656 0.1669227 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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 6823 LenP2D= 21962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.14D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.424241493259 -655.466655030216 -0.042413536957 -655.654716378143 -0.188061347927 -654.904503216321 0.750213161822 -655.686100579510 -0.781597363189 -655.764587121051 -0.078486541541 -655.765716053839 -0.001128932788 -655.765815271072 -0.000099217233 -655.765827892053 -0.000012620981 -655.765895563904 -0.000067671851 -655.765895222757 0.000000341147 -655.765895801176 -0.000000578419 -655.765895813984 -0.000000012808 -655.765895836254 -0.000000022270 -655.765895837292 -0.000000001037 -655.765895837310 -0.000000000019 -655.765895837327 -0.000000000016 -655.765895837 17 6.530788098756e+02 -3.358230457348e+03 1.134066044864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.61009591e-02 8.25335101e-02 5.72595949e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007700298 0.002630078 0.020407397 -0.010758743 -0.014267581 -0.067867137 0.002081865 0.001739162 -0.002930377 -0.002038968 -0.007798153 0.000091579 -0.000313154 -0.001223904 0.004817131 0.003857004 -0.010513486 0.002777661 0.008625253 0.005302901 0.001904777 -0.000337810 -0.000497399 -0.007498546 0.000387678 0.000298597 0.003327357 0.002227702 -0.000590940 -0.003291424 0.009837309 0.013865379 0.056090987 0.006216772 0.001143383 -0.002174589 -0.005749127 0.004934363 0.008260605 -0.001821779 0.002883576 -0.010534921 -0.007676829 0.005918678 -0.002168353 -0.000072488 -0.003117233 0.001694576 -0.000474789 -0.003433973 0.001699905 0.001672306 0.001908740 -0.000575508 0.000930105 0.002181893 0.000728171 -0.006621088 -0.002781506 -0.002650248 -0.003109236 -0.001279070 -0.001153381 0.000515239 -0.001483427 -0.002498860 -0.003328085 -0.001200562 -0.004862750 -0.000671903 0.000586709 0.001013108 0.000040552 -0.000312510 0.003044734 0.001614753 -0.002354020 0.005559663 0.003130567 -0.003053578 -0.003781655 0.004638669 -0.000272893 -0.003219009 -0.003126012 0.005909947 -0.000239307 0.001606135 -0.001575882 0.006354121 -0.003120534 0.002050309 0.003623646 -0.001363554 0.001119787 -0.004739565 -0.004498109 0.003282615 -0.001209787 0.067867137 0.010106146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -655.775224314320 -655.775235768997 -0.000011454677 -655.775235571330 0.000000197668 -655.775235807184 -0.000000235854 -655.775235814391 -0.000000007206 -655.775235815187 -0.000000000797 -655.775235815213 -0.000000000025 -655.775235815215 -0.000000000002 -655.775235815 8 6.523762087827e+02 -3.329708430499e+03 1.120234850376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 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 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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 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 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 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 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 1.13243 0.85925 0.95240 0.89968 1.06634 1.18452 1.15871 0.27739 0.39750 0.33203 1.13253 0.85916 0.97584 0.85518 1.20910 1.08647 1.08212 0.41074 0.37741 0.25625 1.17430 0.81422 0.72875 0.60867 0.84214 0.88377 0.93602 0.04076 0.13677 0.21759 1.17426 0.81418 0.71984 0.70169 0.85870 0.88602 0.93060 0.07961 0.15243 0.23949 1.17444 0.81413 0.74747 0.62709 0.74250 0.85698 0.97718 0.03503 0.12496 0.20248 1.17443 0.81397 0.75739 0.39500 0.85381 0.80339 0.91372 -0.03553 0.06294 -0.23971 1.17425 0.81418 0.72677 0.64760 0.86162 0.90133 0.92217 0.09264 0.17550 0.17101 1.17429 0.81434 0.72494 0.60352 0.85650 0.90266 0.89792 0.07651 0.14958 0.14966 1.17440 0.81405 0.75185 0.55163 0.86360 0.82012 0.92636 0.11879 0.19544 0.20096 1.17439 0.81405 0.75188 0.55213 0.86997 0.82050 0.92053 0.17554 0.19714 0.12689 1.17470 0.81393 0.80942 0.25252 0.83389 0.77586 0.80979 0.08421 0.13497 0.05739 1.17426 0.81438 0.72478 0.68539 0.89308 0.89268 0.91617 0.18004 0.18055 0.22088 1.17442 0.81415 0.75587 0.51845 0.86620 0.81167 0.92405 0.13602 0.17040 0.05440 1.17442 0.81415 0.75586 0.52007 0.85781 0.81046 0.93368 0.06963 0.16340 0.12857 1.17442 0.81418 0.75472 0.53304 0.87373 0.82133 0.90783 0.16968 0.21090 -0.01683 0.51191 0.26339 0.51210 0.24293 0.51213 0.27526 0.51326 0.28415 0.51579 0.26168 0.50971 0.26146 0.50542 0.26235 0.50835 0.25088 0.51328 0.27773 0.51152 0.25985 0.51645 0.25294 0.51588 0.24848 0.51084 0.26644 0.51057 0.28081 0.51088 0.27949 0.51627 0.26024 0.51618 0.25957 0.51598 0.25652 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.260263 -0.244816 -0.382998 -0.556812 -0.302244 0.500584 -0.487078 -0.349896 -0.417194 -0.403035 0.253313 -0.682209 -0.225636 -0.228055 -0.242997 0.224704 0.244977 0.212606 0.202588 0.222532 0.228828 0.232232 0.240770 0.208996 0.228638 0.230606 0.235638 0.222724 0.208626 0.209630 0.223489 0.224248 0.227504 0.00000 -2.49158801e-02 1.38408565e-01 5.77725080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0633 0.3518 1.4684 1.5113 -84.5750 -88.8523 -89.6136 -0.0455 2.1647 -3.1298 3.1053 -1.1720 -1.9333 -0.0455 2.1647 -3.1298 -1.6544 -20.8892 8.1100 -7.8374 39.8743 12.4128 -39.4357 -2.2060 4.6548 -0.3950 -7414.9588 -589.9998 -534.6276 -246.1272 -10.4235 -60.5357 69.6485 26.8661 58.8686 -1378.6215 -1336.5095 -189.3506 -7.5239 9.0678 -27.5264 0 -655.7752358 4.583E-9 5.613E-6 2.308719,-0.8713664,-1.4373526,-0.0338627,1.6093878,-2.3269386 C01 [X(C13H18O2)] -0.0249159 0.1384086 0.5777251 @ -0.000021265 0.000002340 0.000006109 0.000005174 0.000004136 0.000012589 0.000013484 0.000006286 0.000000984 -0.000017934 -0.000005002 -0.000005339 0.000014601 -0.000004235 0.000009320 0.000007175 -0.000002990 0.000007794 -0.000013509 -0.000006635 -0.000001612 -0.000001857 -0.000002863 -0.000003389 -0.000004458 -0.000007428 -0.000001054 0.000003804 0.000006162 -0.000002052 0.000012637 0.000002595 -0.000022478 0.000004656 0.000006230 0.000004232 -0.000002765 0.000000126 -0.000003029 0.000001684 -0.000003320 -0.000003089 -0.000001832 -0.000000182 0.000001038 -0.000002641 -0.000000708 -0.000001650 0.000000118 0.000000000 -0.000001509 0.000001554 -0.000005029 0.000002268 0.000005674 0.000005435 0.000001670 -0.000002609 -0.000000876 -0.000000794 -0.000003056 0.000002408 -0.000002031 0.000001144 0.000000883 0.000003306 0.000001988 0.000001941 0.000001348 0.000000332 0.000001949 0.000001488 0.000001861 0.000001185 0.000001491 0.000000048 -0.000000629 -0.000001546 0.000000018 -0.000001468 -0.000001650 -0.000000658 0.000001963 0.000000836 -0.000001448 0.000001557 0.000000772 -0.000000892 0.000000448 0.000000318 -0.000001006 -0.000001238 -0.000001078 0.000000287 -0.000001607 -0.000001599 -0.000000311 -0.000001435 -0.000001665 188.13789999999995 AuxInfo=1/0/N:12,8,15,13,14,3,7,9,10,4,5,6,11,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.1/rA:33OO1CCCC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;;s7;s6;s6;s1s2s7;s8;s9;s10;s13s14;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000081894 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:12,8,15,13,14,3,7,9,10,4,5,6,11,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.1/rA:33OO1CCCC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;;s7;s6;s6;s1s2s7;s8;s9;s10;s13s14;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22105.inp" -scrdir="/scratch/" chk=000081894-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 000081894 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000139 0.000044 0.090968 0.030144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.608392e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 901.3221178394 186 432 186 56 56 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 33 33 33 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 0 188.13789999999995 AuxInfo=1/0/N:12,8,15,13,14,3,7,9,10,4,5,6,11,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.1/rA:33OO1CCCC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;;s7;s6;s6;s1s2s7;s8;s9;s10;s13s14;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335011 0.000000 2.494849 3.363228 0.000000 3.874526 4.512538 1.554988 0.000000 1.493567 2.766028 1.534576 2.549838 0.000000 5.046128 5.527849 2.552155 1.522354 3.907535 0.000000 2.400550 2.477952 4.499250 5.982938 3.790057 6.945294 0.000000 3.736603 2.945445 5.746350 7.149850 4.985142 8.117535 1.544427 0.000000 5.813948 6.667488 3.435257 2.558459 4.769779 1.418571 7.762801 9.058901 0.000000 5.753204 5.690230 3.354175 2.556483 4.718892 1.419104 7.342793 8.343058 2.437893 0.000000 1.401876 1.252911 3.238429 4.623107 2.461668 5.685039 1.519285 2.555278 6.630916 6.087992 0.000000 4.937675 4.440634 7.003892 8.477188 6.310049 9.367817 2.557979 1.542555 10.207227 9.599619 3.918571 0.000000 7.034448 7.739918 4.657758 3.860891 6.081302 2.463932 8.810688 10.077635 1.413584 2.820738 7.750221 11.162391 0.000000 6.983739 6.913393 4.597587 3.858872 6.040806 2.463491 8.441745 9.437488 2.820027 1.412993 7.289587 10.608031 2.443575 0.000000 7.552839 7.851441 5.139848 4.373700 6.627554 2.851757 9.121829 10.253922 2.450158 2.450499 8.045162 11.351485 1.414043 1.414519 0.000000 2.713266 4.045610 1.106263 2.190119 2.172172 2.785631 4.619475 6.016452 3.230624 3.739255 3.630674 7.107231 4.384940 4.772506 5.044826 0.000000 2.753398 2.878478 1.105381 2.187019 2.169406 2.794178 4.244696 5.341986 3.853000 3.119115 3.007239 6.602257 4.869130 4.309919 5.061737 1.782746 0.000000 4.166998 4.331322 2.179869 1.107969 2.770092 2.168109 6.173065 7.162778 3.401484 2.724601 4.704199 8.586220 4.588490 4.109940 4.875194 3.095411 2.522236 0.000000 4.138767 5.179343 2.183541 1.107997 2.764647 2.166701 6.438703 7.679953 2.689093 3.426936 5.124922 8.983268 4.086054 4.605735 4.872795 2.540218 3.095430 1.780816 0.000000 2.058549 3.753689 2.196513 2.835430 1.102991 4.242961 4.437205 5.686445 4.875663 5.281445 3.287725 6.933842 6.256637 6.577920 6.998102 2.530178 3.099915 3.165184 2.596401 0.000000 2.124708 2.435009 2.189820 2.821521 1.105586 4.235685 4.051481 4.968117 5.302857 4.841551 2.582787 6.419225 6.597386 6.231143 6.996669 3.098615 2.519690 2.585445 3.140122 1.811954 0.000000 2.833682 3.009867 4.530973 6.070358 4.172513 6.824575 1.110012 2.182687 7.542577 7.163911 2.130620 2.762538 8.466642 8.130054 8.738203 4.461607 4.167730 6.393733 6.595307 4.864656 4.601292 0.000000 2.459815 3.287753 4.826664 6.295838 3.938792 7.344558 1.104671 2.206199 8.039045 7.920653 2.148381 2.851275 9.149509 9.045058 9.612222 4.816081 4.808944 6.568913 6.574904 4.325237 4.331135 1.770065 0.000000 3.920085 3.098765 6.049909 7.352059 5.059325 8.462818 2.176966 1.106963 9.457563 8.739913 2.830916 2.183909 10.563253 9.923937 10.779386 6.435515 5.753628 7.252623 7.802154 5.664884 4.878008 3.093946 2.537366 0.000000 4.096282 2.681896 5.724895 7.056417 5.150501 7.917126 2.171351 1.105383 8.951842 7.957368 2.736852 2.188587 9.894301 9.002019 9.920752 6.101748 5.134065 6.978382 7.720163 6.002572 5.009263 2.553073 3.103077 1.769338 0.000000 5.687749 6.894847 3.536984 2.760324 4.664503 2.177964 7.770908 9.152197 1.097508 3.433512 6.692420 10.265701 2.177449 3.917518 3.442394 3.158841 4.212323 3.717521 2.470803 4.531325 5.320505 7.597027 7.896019 9.505389 9.176379 0.000000 5.576190 5.101604 3.395168 2.757103 4.571130 2.178585 7.005622 7.846505 3.433491 1.097449 5.699492 9.161793 3.918173 2.177031 3.442744 4.035803 2.937267 2.537074 3.760686 5.279346 4.469063 6.912770 7.679362 8.190605 7.365373 4.341648 0.000000 5.859998 5.060602 7.890697 9.319319 7.167223 10.219036 3.521245 2.196097 11.128463 10.364304 4.741104 1.104959 12.074510 11.372132 12.191151 8.077238 7.429510 9.335827 9.861285 7.820662 7.151262 3.787069 3.858880 2.524407 2.536732 11.232303 9.843847 0.000000 5.194417 4.756179 7.041761 8.551407 6.569119 9.287641 2.829252 2.198774 10.057062 9.461617 4.213034 1.106565 10.906102 10.358059 11.049476 7.032350 6.561209 8.750788 9.115264 7.244830 6.791505 2.577270 3.229243 3.110039 2.552222 10.158595 9.082075 1.785929 0.000000 5.044849 5.002814 7.300832 8.789778 6.487835 9.751440 2.825322 2.202268 10.502135 10.126689 4.268723 1.106458 11.510242 11.167641 11.823347 7.314166 7.052648 8.965690 9.174895 6.954204 6.687887 3.108060 2.671886 2.557724 3.115414 10.446527 9.763355 1.785818 1.786753 0.000000 7.753422 8.653452 5.479590 4.735369 6.852569 3.453483 9.546019 10.874892 2.178190 3.916821 8.560412 11.895604 1.096101 3.438398 2.179510 5.054041 5.781561 5.532720 4.782390 6.911048 7.455449 9.159389 9.805042 11.381290 10.753195 2.504218 5.014255 12.845497 11.605511 12.182257 0.000000 7.671543 7.303512 5.388530 4.732561 6.788681 3.452984 8.933408 9.800208 3.916057 2.177282 7.807652 10.956266 3.438240 1.096047 2.179843 5.644165 4.929193 4.817520 5.559407 7.422870 6.872322 8.599914 9.631186 10.307214 9.254292 5.013545 2.503307 11.649702 10.675191 11.601245 4.346361 0.000000 8.574640 8.827969 6.196882 5.469494 7.698741 3.947571 10.049909 11.161636 3.444292 3.444392 9.029000 12.207214 2.182054 2.182431 1.095817 6.048707 6.066585 5.951154 5.948761 8.075094 8.074736 9.599940 10.560617 11.733621 10.794019 4.348279 4.348329 13.037449 11.841857 12.701842 2.513847 2.514138 0.000000 C13H18O2 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 0 188.13789999999995 AuxInfo=1/0/N:12,8,15,13,14,3,7,9,10,4,5,6,11,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.1/rA:33OO1CCCC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;;s7;s6;s6;s1s2s7;s8;s9;s10;s13s14;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4592799 0.1728656 0.1669227 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= 8001 NPrTT= 40272 LenC2= 6823 LenP2D= 21962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.14D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.442224473682 -655.434233035756 0.007991437926 -655.624047109991 -0.189814074234 -655.102970698535 0.521076411455 -655.733602313799 -0.630631615264 -655.772724372603 -0.039122058804 -655.775068508589 -0.002344135986 -655.775168582529 -0.000100073940 -655.775176339503 -0.000007756974 -655.775235736434 -0.000059396931 -655.775235655198 0.000000081236 -655.775235944011 -0.000000288813 -655.775236021330 -0.000000077320 -655.775236027462 -0.000000006131 -655.775236028563 -0.000000001101 -655.775236028605 -0.000000000043 -655.775236028599 0.000000000006 -655.775236029 17 6.523761685322e+02 -3.329708471963e+03 1.120234949563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511383. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 1.91D+02 6.71D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 4.07D+01 1.59D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 1.44D-01 4.43D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 2.95D-05 6.71D-04. 50 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 5.21D-09 8.13D-06. 3 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 3.68D-13 6.25D-08. 1 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 2.17D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 450 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.024 8.707 131.295 -14.213 12.749 119.934 243.024 25.804 245.026 -38.882 49.317 234.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1497.200S Thu Oct 5 06:47:44 2017 -18.80136 -18.75740 -10.02462 -9.95233 -9.91454 -9.91009 -9.90576 -9.90526 -9.90492 -9.90386 -9.90327 -9.90244 -9.90137 -9.89597 -9.88490 -1.00178 -0.92553 -0.77698 -0.73259 -0.71990 -0.68272 -0.67182 -0.64777 -0.61413 -0.56238 -0.54416 -0.53362 -0.51951 -0.49310 -0.45643 -0.45105 -0.43097 -0.42117 -0.40965 -0.40326 -0.39610 -0.39071 -0.37356 -0.37118 -0.36162 -0.35780 -0.35028 -0.33507 -0.32339 -0.31802 -0.31186 -0.30543 -0.29907 -0.29696 -0.29140 -0.28759 -0.28613 -0.25288 -0.22503 -0.22403 -0.21588 -0.04288 -0.03645 -0.03421 0.05001 0.08313 0.08769 0.09043 0.09500 0.10815 0.11695 0.11878 0.12804 0.13159 0.13364 0.13871 0.14471 0.15420 0.15953 0.16175 0.16478 0.17545 0.18037 0.18791 0.19381 0.19518 0.20085 0.20718 0.21275 0.22141 0.22715 0.23550 0.24742 0.25731 0.26171 0.26364 0.26619 0.27699 0.28369 0.29107 0.29624 0.30241 0.30955 0.31024 0.32428 0.33008 0.34338 0.34807 0.35521 0.36667 0.36885 0.37303 0.37933 0.39608 0.39750 0.40543 0.40635 0.42385 0.42854 0.43478 0.44396 0.45371 0.47057 0.48021 0.48829 0.50352 0.50748 0.52013 0.54226 0.56310 0.58408 0.61317 0.63073 0.64936 0.65767 0.66644 0.68461 0.73457 0.73992 0.75185 0.78133 0.81604 0.84548 0.86629 0.87554 0.89322 0.91177 0.91944 0.93374 0.94163 0.95089 0.95931 1.00021 1.01967 1.02804 1.03746 1.05710 1.06609 1.07528 1.09104 1.10525 1.11903 1.12184 1.14396 1.15920 1.19050 1.22284 1.23842 1.25526 1.28868 1.32946 1.40520 1.41060 1.49375 1.68100 1.73518 22.32100 22.39428 22.49690 22.54507 22.54581 22.55484 22.62067 22.63040 22.65640 22.65865 22.67234 22.67601 22.77820 41.51451 41.54537 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.260293 -0.244863 -0.383062 -0.556801 -0.302146 0.500731 -0.487028 -0.349902 -0.417238 -0.403222 0.253389 -0.682213 -0.225625 -0.228096 -0.242950 0.224713 0.244978 0.212587 0.202609 0.222503 0.228799 0.232213 0.240750 0.209002 0.228620 0.230638 0.235656 0.222736 0.208629 0.209622 0.223500 0.224284 0.227479 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 O O C C C C C C C C C C C C C -0.260293 -0.244863 0.086629 -0.141605 0.149157 0.500731 -0.014065 0.087720 -0.186600 -0.167566 0.253389 -0.041225 -0.002125 -0.003812 -0.015471 0.00000 2.55688302e-02 -3.03420091e-01 -5.10661434e-01 1.78023831e+02 8.70699008e+00 1.31294593e+02 -1.42129971e+01 1.27486242e+01 1.19934260e+02 -13.2561 -6.7121 0.0007 0.0008 0.0010 4.0755 9.5169 21.4239 35.7345 1 2 3 4 5 6 7 8 9 10 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