Gaussian 09 GINC-KIMIK2022 CBGUSER 000278122 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:15,4,2,6,3,8,5,10,11,12,13,7,9,14,1/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s7;s9;s9;s10;s11;s1s12s13;s1;s3;s3;s2;s2;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2511.inp" -scrdir="/scratch/" chk=000278122.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 000278122 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R34 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 15 15 15 14 15 3 4 18 19 5 16 17 6 20 21 7 22 23 8 24 25 8 9 26 10 11 12 27 13 28 14 29 14 30 31 32 33 1.3794 1.4471 1.5345 1.5342 1.1073 1.1081 1.5365 1.1074 1.1075 1.5377 1.1072 1.1076 1.5062 1.1086 1.1102 1.4989 1.1105 1.1083 1.3421 1.4817 1.0897 1.4092 1.4005 1.3892 1.0904 1.399 1.0902 1.4108 1.0871 1.3991 1.0838 1.0978 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 3 3 3 4 4 18 2 2 2 5 5 16 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 8 6 6 7 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 1 1 1 31 31 32 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 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 4 18 19 18 19 19 5 16 17 16 17 17 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 9 9 7 26 26 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 12 13 13 31 32 33 32 33 33 117.8207 113.403 109.7541 108.9703 109.7637 108.9767 105.6768 113.2194 109.7692 109.0438 109.5801 108.9952 105.9721 113.175 109.0967 109.841 109.0805 109.4382 105.951 112.4494 109.3483 110.0106 110.4767 108.9974 105.314 112.556 109.8576 109.1467 109.5871 109.8875 105.5677 123.5395 115.8329 120.6261 124.2641 115.0061 120.7282 120.0724 120.3507 119.5769 120.6505 119.5011 119.8481 120.9078 119.6654 119.4263 118.6345 121.8487 119.5168 118.3906 119.908 121.7014 112.539 125.6217 121.8393 101.7994 110.3511 110.3556 110.9748 110.9803 111.9435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 15 15 14 14 14 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 16 16 16 17 17 17 2 2 2 20 20 20 21 21 21 3 3 22 22 23 23 4 4 24 24 25 25 5 5 9 9 5 5 8 8 7 7 11 11 7 7 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 13 31 32 33 5 16 17 5 16 17 5 16 17 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 8 9 8 9 8 9 7 26 7 26 7 26 6 26 6 26 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 1 13 1 13 1 12 1 12 -179.844 0.1915 179.9491 62.076 -62.1694 68.9532 -53.8454 -169.5287 -54.2025 -177.0012 67.3155 -169.4824 67.719 -47.9643 -68.8254 169.5395 53.8115 54.3251 -67.31 176.962 169.6138 47.9787 -67.7493 -79.0787 157.8111 42.611 43.8247 -79.2855 165.5144 159.3759 36.2657 -78.9343 78.821 -43.5884 -158.894 -159.5347 78.0558 -37.2497 -44.0394 -166.4488 78.2457 62.086 -118.3646 -175.4382 4.1112 -60.1785 119.3709 -61.749 117.7885 60.8129 -119.6496 176.385 -4.0775 -0.2199 -179.7323 -179.7486 0.739 -117.26 62.741 62.3036 -117.6954 179.9115 0.0763 -0.0896 -179.9247 179.8939 0.1523 -0.105 -179.8466 0.1912 -179.8583 -179.9742 -0.0238 0.188 -179.7398 179.9302 0.0024 179.9287 -0.1054 -0.023 179.943 179.8786 -0.0828 -0.195 179.8437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 198 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= 7254 LenP2D= 24176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.45D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00565 0.00588 0.00905 0.01071 0.01290 0.01313 0.01726 0.01851 0.01958 0.02014 0.02050 0.02073 0.02097 0.02104 0.02127 0.02151 0.02249 0.02789 0.02929 0.03831 0.04300 0.04624 0.04695 0.04746 0.05246 0.05926 0.06170 0.07195 0.07804 0.08546 0.08595 0.08823 0.09635 0.09731 0.09946 0.10594 0.10889 0.12511 0.12639 0.14523 0.15688 0.15938 0.15994 0.15999 0.16008 0.16025 0.16068 0.16241 0.16736 0.21378 0.21824 0.22065 0.22969 0.23880 0.24987 0.25166 0.27462 0.28129 0.28481 0.28584 0.28640 0.29068 0.31205 0.32214 0.32560 0.32659 0.32785 0.32814 0.32865 0.32870 0.32891 0.32901 0.32937 0.33127 0.33938 0.34396 0.34481 0.34706 0.34787 0.34888 0.35186 0.35585 0.36136 0.40085 0.41421 0.41775 0.44922 0.45223 0.46002 0.48677 0.50729 0.55030 RFO step: Lambda=-4.25301423D-07. 1 2 0.00136732 0.00000096 0.00000266 0.00000260 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.65492 2.76631 2.92722 2.92464 2.09960 2.09566 2.93934 2.09455 2.09576 2.94362 2.09559 2.09383 2.89257 2.08755 2.09979 2.86994 2.10221 2.09000 2.58804 2.82117 2.07585 2.69959 2.68417 2.65255 2.07017 2.67041 2.07086 2.68014 2.06821 2.67507 2.06789 2.07865 2.09332 2.09325 2.04870 2.01988 1.89198 1.89799 1.89369 1.89842 1.85504 1.99600 1.91455 1.88256 1.90835 1.89426 1.86329 1.99277 1.88903 1.91767 1.89439 1.90193 1.86356 2.00152 1.91037 1.88457 1.91606 1.90030 1.84418 1.99434 1.88464 1.89961 1.92361 1.90038 1.85617 2.09845 2.07095 2.11363 2.17994 2.03092 2.07138 2.11957 2.12228 2.04133 2.12519 2.08135 2.07617 2.13149 2.08781 2.06348 2.09475 2.11856 2.06974 2.08537 2.08294 2.11486 2.01496 2.18009 2.08809 1.83608 1.94387 1.94336 1.91385 1.91436 1.91098 3.12666 -0.00506 -3.13677 1.07423 -1.06424 1.10029 -1.05077 -3.07397 -1.03095 3.10118 1.07798 -3.04072 1.09140 -0.93180 -1.08347 3.08806 1.05923 1.04686 -1.06479 -3.09363 3.05777 0.94612 -1.08271 -1.37746 2.74375 0.74428 0.77694 -1.38504 2.89868 2.80330 0.64132 -1.35815 1.33198 -0.81500 -2.82306 -2.84253 1.29368 -0.71438 -0.81927 -2.96624 1.30888 1.09512 -2.02783 -3.02912 0.13112 -1.01800 2.14224 -1.10635 1.98754 1.01936 -2.16993 3.04911 -0.14018 0.01851 -3.07437 3.14099 0.04811 -2.60331 0.54323 0.55710 -2.57955 -3.12033 0.05466 0.01654 -3.09167 3.11885 0.00813 -0.01800 -3.12872 -0.00498 -3.12851 3.10332 -0.02021 0.00785 -3.12898 3.11898 -0.01785 -3.13817 -0.00589 -0.01413 3.11815 3.13584 0.00451 -0.01060 3.14125 0.00009 -0.00002 0.00001 0.00004 0.00001 0.00000 0.00007 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00004 -0.00004 0.00004 -0.00004 -0.00001 -0.00006 0.00005 0.00002 -0.00009 0.00005 0.00003 0.00001 -0.00007 0.00000 -0.00008 0.00002 0.00008 0.00001 -0.00001 0.00002 0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00009 0.00003 -0.00001 0.00001 0.00004 0.00002 -0.00005 0.00000 0.00002 0.00002 0.00001 0.00001 0.00012 0.00002 -0.00014 -0.00005 0.00010 -0.00005 -0.00009 0.00001 0.00008 -0.00004 -0.00003 0.00007 -0.00006 0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00005 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00006 0.00005 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00015 0.00016 0.00004 -0.00004 0.00027 0.00006 -0.00004 0.00014 -0.00003 0.00005 0.00022 0.00000 -0.00008 0.00024 -0.00002 -0.00004 -0.00005 0.00026 0.00009 -0.00011 -0.00008 0.00013 0.00003 0.00006 0.00005 0.00000 0.00006 0.00018 0.00008 0.00001 0.00009 0.00008 -0.00009 -0.00006 -0.00002 0.00004 0.00005 -0.00002 0.00002 -0.00028 -0.00002 0.00014 0.00000 0.00012 0.00006 -0.00007 0.00001 -0.00007 0.00013 0.00001 0.00000 -0.00037 0.00020 -0.00025 -0.00027 0.00025 0.00053 -0.00039 0.00006 0.00026 0.00000 0.00003 0.00007 0.00047 -0.00028 -0.00020 -0.00024 0.00038 -0.00015 -0.00021 -0.00015 0.00036 -0.00016 -0.00019 0.00037 -0.00024 -0.00010 0.00034 -0.00003 0.00012 -0.00009 0.00002 -0.00001 -0.00001 0.00002 -0.00007 0.00005 -0.00005 -0.00004 0.00004 0.00004 0.00002 0.00000 0.00008 -0.00018 0.00000 0.00001 0.00001 0.00046 0.00067 0.00053 0.00046 0.00067 0.00053 0.00043 0.00064 0.00050 -0.00075 -0.00088 -0.00085 -0.00079 -0.00091 -0.00088 -0.00074 -0.00087 -0.00084 0.00006 0.00055 -0.00005 -0.00016 0.00033 -0.00027 -0.00002 0.00046 -0.00013 0.00042 0.00064 0.00039 0.00048 0.00070 0.00045 0.00056 0.00078 0.00053 0.00019 0.00057 -0.00005 0.00033 0.00058 0.00095 0.00001 -0.00012 -0.00018 -0.00031 -0.00008 -0.00021 -0.00018 -0.00005 -0.00056 -0.00044 0.00221 0.00253 0.00260 0.00291 -0.00011 -0.00069 -0.00041 -0.00099 -0.00024 -0.00030 0.00006 0.00000 0.00038 0.00010 0.00095 0.00067 0.00032 0.00025 0.00038 0.00031 -0.00022 0.00002 0.00005 0.00030 -0.00009 -0.00036 -0.00002 -0.00029 0.00019 -0.00001 0.00003 0.00007 -0.00003 0.00003 0.00015 -0.00010 0.00002 -0.00002 0.00002 -0.00008 -0.00010 -0.00011 -0.00010 -0.00007 -0.00013 0.00000 -0.00009 -0.00003 -0.00002 -0.00013 0.00014 -0.00001 0.00000 -0.00016 -0.00004 -0.00014 -0.00001 0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00037 -0.00018 0.00001 -0.00017 -0.00010 0.00006 -0.00013 0.00002 -0.00010 0.00007 -0.00008 0.00024 -0.00001 -0.00017 0.00001 0.00004 -0.00005 0.00020 -0.00047 0.00021 -0.00017 -0.00003 0.00022 0.00031 -0.00046 -0.00008 0.00010 0.00018 0.00009 0.00022 0.00019 0.00012 -0.00031 -0.00020 0.00034 -0.00016 -0.00016 0.00005 0.00011 -0.00010 -0.00009 0.00018 -0.00007 0.00004 0.00004 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0.00123 0.00111 0.00090 0.00079 0.00199 0.00188 -0.00025 -0.00082 -0.00074 -0.00131 -0.00022 -0.00079 -0.00082 -0.00027 -0.00070 -0.00015 0.00068 0.00117 0.00055 0.00104 0.00031 -0.00021 -0.00016 -0.00068 -0.00009 -0.00063 0.00038 -0.00016 -0.00010 0.00007 0.00040 0.00057 -0.00033 0.00017 0.00019 0.00069 -0.00012 0.00016 -0.00028 0.00000 0.00035 0.00005 -0.00016 -0.00046 2.65511 2.76635 2.92740 2.92487 2.09962 2.09565 2.93976 2.09451 2.09573 2.94374 2.09558 2.09380 2.89269 2.08744 2.09962 2.87011 2.10206 2.08995 2.58790 2.82140 2.07592 2.69935 2.68423 2.65267 2.07021 2.67030 2.07088 2.67999 2.06826 2.67527 2.06793 2.07863 2.09339 2.09331 2.04859 2.02020 1.89178 1.89803 1.89356 1.89830 1.85511 1.99560 1.91455 1.88260 1.90842 1.89429 1.86359 1.99271 1.88886 1.91761 1.89456 1.90188 1.86377 2.00069 1.91077 1.88415 1.91575 1.90076 1.84502 1.99350 1.88462 1.89996 1.92379 1.90050 1.85646 2.09913 2.07079 2.11311 2.17951 2.03164 2.07106 2.11919 2.12218 2.04180 2.12493 2.08107 2.07672 2.13118 2.08776 2.06386 2.09473 2.11868 2.06963 2.08535 2.08300 2.11483 2.01494 2.17998 2.08824 1.83603 1.94393 1.94336 1.91388 1.91443 1.91088 3.12689 -0.00512 -3.13628 1.07468 -1.06371 1.10011 -1.05076 -3.07434 -1.03103 3.10129 1.07771 -3.04081 1.09151 -0.93208 -1.08398 3.08750 1.05856 1.04621 -1.06549 -3.09444 3.05708 0.94538 -1.08357 -1.37723 2.74468 0.74423 0.77694 -1.38434 2.89840 2.80371 0.64244 -1.35801 1.33272 -0.81390 -2.82248 -2.84193 1.29464 -0.71394 -0.81836 -2.96498 1.30963 1.09635 -2.02671 -3.02822 0.13191 -1.01601 2.14412 -1.10660 1.98672 1.01862 -2.17124 3.04889 -0.14097 0.01768 -3.07464 3.14028 0.04796 -2.60263 0.54440 0.55765 -2.57851 -3.12002 0.05445 0.01638 -3.09234 3.11876 0.00751 -0.01763 -3.12888 -0.00508 -3.12844 3.10372 -0.01964 0.00752 -3.12882 3.11917 -0.01717 -3.13828 -0.00573 -0.01441 3.11814 3.13619 0.00456 -0.01075 3.14079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000032 0.006381 0.001368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.478600e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 15 15 15 14 15 3 4 18 19 5 16 17 6 20 21 7 22 23 8 24 25 8 9 26 10 11 12 27 13 28 14 29 14 30 31 32 33 1.4049 1.4639 1.549 1.5477 1.1111 1.109 1.5554 1.1084 1.109 1.5577 1.1089 1.108 1.5307 1.1047 1.1112 1.5187 1.1124 1.106 1.3695 1.4929 1.0985 1.4286 1.4204 1.4037 1.0955 1.4131 1.0959 1.4183 1.0944 1.4156 1.0943 1.1 1.1077 1.1077 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 3 3 3 4 4 18 2 2 2 5 5 16 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 8 6 6 7 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 1 1 1 31 31 32 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 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 4 18 19 18 19 19 5 16 17 16 17 17 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 9 9 7 26 26 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 12 13 13 31 32 33 32 33 33 117.3819 115.7308 108.4026 108.7466 108.5002 108.7716 106.2858 114.3624 109.6956 107.8626 109.3406 108.5332 106.7587 114.1775 108.2333 109.8745 108.5406 108.9724 106.7743 114.6788 109.4561 107.9781 109.7821 108.8794 105.6635 114.2675 107.9818 108.8395 110.2146 108.8839 106.3505 120.2324 118.6568 121.1019 124.9011 116.3632 118.6811 121.4424 121.5978 116.9593 121.7646 119.2528 118.9556 122.1254 119.6229 118.2289 120.0205 121.3843 118.5874 119.483 119.3438 121.1726 115.4486 124.9101 119.6389 105.1998 111.3753 111.3465 109.6556 109.6847 109.4914 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 15 15 14 14 14 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 16 16 16 17 17 17 2 2 2 20 20 20 21 21 21 3 3 22 22 23 23 4 4 24 24 25 25 5 5 9 9 5 5 8 8 7 7 11 11 7 7 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 12 13 31 32 33 5 16 17 5 16 17 5 16 17 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 8 9 8 9 8 9 7 26 7 26 7 26 6 26 6 26 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 1 13 1 13 1 12 1 179.1445 -0.2899 -179.7236 61.5488 -60.9764 63.042 -60.2046 -176.1256 -59.0689 177.6845 61.7635 -174.2205 62.5329 -53.3881 -62.0782 176.9329 60.6894 59.9807 -61.0082 -177.2517 175.1975 54.2087 -62.0349 -78.9224 157.2054 42.6441 44.5155 -79.3567 166.082 160.6173 36.7451 -77.8162 76.3166 -46.6958 -161.7493 -162.8652 74.1224 -40.9311 -46.9406 -169.953 74.9935 62.7458 -116.1858 -173.5557 7.5127 -58.3271 122.7412 -63.3893 113.8779 58.4049 -124.3279 174.701 -8.0319 1.0603 -176.1486 179.9654 2.7565 -149.1588 31.1248 31.9192 -147.7972 -178.7815 3.1316 0.9475 -177.1394 178.697 0.4661 -1.0316 -179.2625 -0.2852 -179.2505 177.8072 -1.1581 0.45 -179.2775 178.7045 -1.023 -179.8038 -0.3375 -0.8097 178.6566 179.6705 0.2581 -0.6072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:15,4,2,6,3,8,5,10,11,12,13,7,9,14,1/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s7;s9;s9;s10;s11;s1s12s13;s1;s3;s3;s2;s2;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.684185 0.000000 7.476872 1.534476 0.000000 8.580906 1.534185 2.564852 0.000000 6.453952 2.564091 1.536508 3.179417 0.000000 7.904152 2.564176 3.177935 1.537685 3.018232 0.000000 5.637935 3.250022 2.529202 3.137826 1.506168 2.512583 0.000000 6.412496 3.244531 3.132858 2.525705 2.510712 1.498852 1.342141 0.000000 4.157068 4.618135 3.618609 4.514980 2.531578 3.868773 1.481702 2.454170 0.000000 3.606156 5.748717 4.878886 5.515917 3.595641 4.549190 2.504763 3.123735 1.409193 0.000000 3.708934 5.094295 3.854611 5.143996 3.145706 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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 C 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 1.13229 0.85938 0.94347 0.89167 1.01723 1.14534 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AuxInfo=1/0/N:15,4,2,6,3,8,5,10,11,12,13,7,9,14,1/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s7;s9;s9;s10;s11;s1s12s13;s1;s3;s3;s2;s2;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.873370 0.000000 7.663275 1.549019 0.000000 8.771421 1.547651 2.622262 0.000000 6.658714 2.608946 1.555430 3.217843 0.000000 8.060487 2.606988 3.205991 1.557699 3.010269 0.000000 5.759188 3.346688 2.598178 3.241545 1.530683 2.561676 0.000000 6.547020 3.303618 3.178233 2.584079 2.515879 1.518704 1.369533 0.000000 4.266879 4.719342 3.706086 4.626496 2.600673 3.927826 1.492901 2.493326 0.000000 3.686669 5.866204 5.033649 5.497739 3.864517 4.513644 2.548441 3.018375 1.428563 0.000000 3.764675 5.241926 3.926341 5.451751 3.051815 5.057866 2.543304 3.729646 1.420402 2.428617 0.000000 2.386986 7.140547 6.172489 6.824512 5.031917 5.901891 3.842706 4.395525 2.474329 1.403668 2.812458 0.000000 2.500806 6.642610 5.310307 6.796587 4.443556 6.340674 3.849463 4.924563 2.479756 2.820637 1.413118 2.449712 0.000000 1.404925 7.480385 6.293956 7.394039 5.272922 6.697791 4.358092 5.193438 2.865318 2.444130 2.443323 1.418267 1.415585 0.000000 1.463870 9.523317 8.186449 9.595915 7.312782 9.053200 6.634020 7.567871 5.168538 4.893928 4.303725 3.725852 2.891665 2.451224 0.000000 7.263284 2.187526 1.108390 2.884121 2.188567 3.585791 2.741481 3.314641 3.573671 4.904067 3.611631 5.928179 4.912722 5.937061 7.719475 0.000000 8.171553 2.164090 1.109028 3.543137 2.178511 4.211258 3.505271 4.233139 4.454639 5.839583 4.411911 6.887794 5.726401 6.846342 8.541846 1.779706 0.000000 9.404589 1.111060 2.172686 2.172769 2.835873 2.841437 3.764083 3.724727 5.193012 6.288544 5.784974 7.601910 7.197383 8.003148 10.086732 3.093045 2.487980 0.000000 9.641554 1.108974 2.175647 2.174775 3.543834 3.543989 4.324636 4.284317 5.611572 6.804428 5.978522 8.029320 7.345819 8.271401 10.196579 2.524798 2.436710 1.776325 0.000000 9.833830 2.167705 3.547102 1.108937 4.218616 2.180529 4.293590 3.496857 5.694676 6.486009 6.558207 7.830158 7.899836 8.462627 10.686824 3.858955 4.323789 2.488680 2.446930 0.000000 8.466576 2.188342 2.890131 1.108008 3.609144 2.185487 3.383421 2.737906 4.556403 5.401915 5.281117 6.632851 6.542711 7.134572 9.251891 2.710416 3.857541 3.094096 2.523091 1.779506 0.000000 6.211455 3.514514 2.187313 4.284759 1.104684 4.092704 2.169765 3.413884 2.638858 3.950332 2.627015 4.898297 3.911129 4.889017 6.709246 2.650009 2.369605 3.693733 4.315441 5.287603 4.592498 0.000000 7.376044 2.711536 2.172776 3.334363 1.111162 2.926596 2.162956 2.802581 3.332203 4.388587 3.958586 5.618085 5.296473 6.005003 8.101158 3.080426 2.611551 2.491847 3.724534 4.161074 4.016730 1.765734 0.000000 8.468688 2.736769 3.372171 2.175743 2.978330 1.112440 2.888087 2.170607 4.296679 4.895348 5.414933 6.297232 6.722201 7.099031 9.457209 4.042558 4.206415 2.520124 3.744791 2.587591 3.084574 4.011949 2.485400 0.000000 8.555932 3.520230 4.266747 2.182259 4.088007 1.105979 3.431373 2.148697 4.636851 4.954806 5.863919 6.307028 7.058374 7.248073 9.643769 4.545144 5.280496 3.728215 4.321961 2.383177 2.607970 5.152555 3.972836 1.775788 0.000000 6.236645 4.284224 4.172059 3.334953 3.512307 2.234903 2.127525 1.098495 2.686927 2.718066 3.996780 4.001109 4.974610 4.975765 7.373739 4.123591 5.243378 4.763411 5.191913 4.132428 3.250638 4.293818 3.846668 2.988933 2.369539 0.000000 4.544919 5.928985 5.355353 5.346036 4.172661 4.139416 2.761667 2.765940 2.184120 1.095489 3.425540 2.158537 3.915547 3.430437 5.849338 5.341351 6.248268 6.264024 6.921579 6.226532 5.339339 4.473938 4.487871 4.485018 4.385523 2.254826 0.000000 4.652582 4.772269 3.314023 5.254260 2.739625 5.143884 2.762767 4.027992 2.181102 3.430051 1.095852 3.908012 2.159334 3.425907 4.944032 2.962017 3.602114 5.339446 5.384150 6.353610 5.099450 2.156225 3.738147 5.462176 6.064578 4.511889 4.344168 0.000000 2.564218 8.038780 7.164750 7.594497 5.992140 6.553360 4.730511 5.087313 3.470865 2.183615 3.906624 1.094448 3.432458 2.166740 4.024443 6.939777 7.918431 8.469245 8.953397 8.545902 7.404142 5.910943 6.488967 6.940171 6.814860 4.527174 2.504181 5.002112 0.000000 2.794401 7.203975 5.775702 7.511496 5.071612 7.210456 4.712789 5.854795 3.459336 3.914735 2.170237 3.450366 1.094282 2.192023 2.592055 5.313257 6.025392 7.781243 7.803491 8.619454 7.220829 4.393747 5.963208 7.583112 7.982795 5.972632 5.009670 2.467789 4.346000 0.000000 2.048708 10.586099 9.269232 10.604466 8.368015 10.008118 7.632309 8.505552 6.149511 5.718274 5.370427 4.435455 3.964615 3.329252 1.099972 8.797423 9.638807 11.146300 11.270196 11.686055 10.243833 7.775614 9.128888 10.417797 10.544316 8.232013 6.593345 6.040907 4.493788 3.685888 0.000000 2.133556 9.299400 7.957320 9.384951 7.275274 9.003040 6.628948 7.550084 5.223083 5.130419 4.232945 4.100348 2.879681 2.777274 1.107739 7.362999 8.300289 9.958522 9.876480 10.472406 8.938481 6.705735 8.167666 9.499573 9.605946 7.369992 6.133272 4.735042 4.531340 2.382330 1.804642 0.000000 2.133168 9.428081 8.019472 9.661427 7.102176 9.138345 6.625807 7.695003 5.214196 5.116900 4.223899 4.088757 2.875165 2.772754 1.107698 7.649499 8.252594 9.910856 10.105180 10.765002 9.413749 6.365257 7.836555 9.433197 9.821389 7.645345 6.106722 4.735332 4.512033 2.388237 1.804932 1.809121 0.000000 1.7356528 0.2503243 0.2271505 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= 183 184 184 184 184 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 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= 7211 LenP2D= 23963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.01D-04 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -618.337394077874 -618.427250894596 -0.089856816722 -618.615521860578 -0.188270965982 -618.618843525856 -0.003321665278 -618.630359900111 -0.011516374254 -618.631267589697 -0.000907689586 -618.631334743686 -0.000067153989 -618.631346086729 -0.000011343043 -618.631360779513 -0.000014692785 -618.631360692015 0.000000087498 -618.631361154870 -0.000000462855 -618.631361196462 -0.000000041592 -618.631361220290 -0.000000023828 -618.631361221397 -0.000000001107 -618.631361221524 -0.000000000127 -618.631361221508 0.000000000016 -618.631361222 16 6.160313018000e+02 -3.335238282831e+03 1.152283879594e+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. -4.19532944e-03 -6.46307425e-01 1.55526094e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011068688 0.004395008 -0.001159088 0.005512393 -0.007764856 0.004233363 0.003899130 -0.009173462 -0.005729840 0.010103230 0.000966471 0.003189913 -0.000621292 -0.005068166 -0.007826817 0.006907642 0.009089389 0.001871830 -0.015578923 -0.005050906 -0.007105136 0.007169691 0.015674010 0.006677660 0.009087544 0.003939061 0.001456402 0.002855861 0.007170883 -0.000804567 0.002025650 -0.006104255 -0.000910457 0.000606994 -0.001384107 0.000759699 -0.001640030 -0.004440432 0.001467688 -0.003210992 0.012873391 -0.004458444 -0.007918040 0.010540015 -0.003474889 0.000024319 0.000177257 0.000540370 0.001257451 -0.000347544 -0.001289937 -0.000399341 0.001254256 -0.001388629 0.000291516 -0.000802670 0.000781401 0.001689828 0.000232889 -0.000839619 -0.000423026 -0.000028940 -0.000038160 -0.000264230 0.002175399 0.002598789 0.002971854 -0.001305720 -0.000139367 0.002689637 -0.001357029 -0.000746410 -0.001562639 -0.000801298 -0.000281216 -0.007236700 0.000810264 0.002933533 0.002545927 0.002280840 -0.001140302 0.002367596 -0.002946967 0.001137456 -0.003960313 0.002266610 -0.000805309 -0.003622457 -0.005692015 0.002459226 -0.004204984 -0.006719598 0.002623327 0.000087027 -0.005565595 0.007772507 -0.000381634 -0.009292184 -0.002364979 0.015674010 0.004979097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -618.642806745805 -618.642873989151 -0.000067243346 -618.642873120735 0.000000868416 -618.642934941206 -0.000061820471 -618.642934980647 -0.000000039441 -618.642935189365 -0.000000208717 -618.642935339628 -0.000000150263 -618.642935348386 -0.000000008758 -618.642935348768 -0.000000000383 -618.642935348850 -0.000000000081 -618.642935348850 -0.000000000001 -618.642935349 11 6.153401703958e+02 -3.307581484507e+03 1.138817845640e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788868 -9.958613 -9.948762 -9.904347 -9.902369 -9.901305 -9.899019 -9.898702 -9.897426 -9.889580 -9.889167 -9.887836 -9.886656 -9.886429 -9.884841 -0.963913 -0.774535 -0.742552 -0.700639 -0.680239 -0.673827 -0.663175 -0.626714 -0.583730 -0.567780 -0.542881 -0.525142 -0.496175 -0.477956 -0.458428 -0.435590 -0.425448 -0.409856 -0.400565 -0.397001 -0.386706 -0.373068 -0.368760 -0.365101 -0.360072 -0.346027 -0.334135 -0.333354 -0.317235 -0.309112 -0.302992 -0.283035 -0.278776 -0.275051 -0.272909 -0.266945 -0.262059 -0.222718 -0.213164 -0.171752 -0.043953 -0.033072 0.017484 0.046603 0.085878 0.091989 0.096867 0.103718 0.110616 0.120452 0.122169 0.126559 0.135753 0.140518 0.148652 0.154759 0.161746 0.167307 0.169427 0.170205 0.172825 0.179581 0.188135 0.195586 0.199098 0.211656 0.216412 0.224431 0.228637 0.233308 0.241971 0.250859 0.263172 0.267684 0.284584 0.290574 0.291698 0.298056 0.299812 0.308286 0.312325 0.320508 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1.520299 1.446910 1.545048 1.622303 1.631296 1.450980 1.476047 1.476612 1.567738 1.220937 1.268216 1.493432 1.107507 1.278660 1.155072 1.143193 1.205227 1.118496 1.190036 1.204848 1.237639 1.115574 1.123618 1.074173 1.357692 1.318237 1.245572 1.455149 1.368229 1.644746 1.153860 1.576841 1.434261 1.360455 1.154770 1.476486 1.499969 1.499648 1.369959 1.570572 1.873924 1.195139 1.107831 1.130946 1.203080 1.339604 1.157695 1.186129 1.039021 1.078660 1.121771 1.367600 1.364103 1.218802 1.270997 1.332656 1.283711 1.419483 1.509781 1.440579 1.180023 1.295669 1.277273 1.323983 1.399006 1.311097 1.121964 1.391155 1.488948 1.165676 1.161390 1.347600 1.581332 1.387321 1.286488 1.623203 1.811557 1.340019 1.229680 1.651689 1.872763 1.576726 1.496797 1.676511 1.470009 1.812029 1.728031 1.652514 1.859253 1.653921 2.261877 1.842051 1.780967 1.856038 1.824611 2.137236 1.705173 2.254253 2.208751 1.930409 2.181555 1.818586 2.454654 2.306554 1.811729 2.060585 1.742408 1.897726 1.978078 2.617825 3.228711 1.977786 2.439839 2.608693 1.990223 2.105926 2.360127 2.693850 2.357852 2.229212 3.027194 2.797453 2.798556 2.773160 3.054653 3.011533 2.975628 2.965796 2.929484 2.910701 2.921091 2.667906 3.023266 2.668284 2.891937 2.777695 2.735903 2.679768 2.670754 2.754899 2.728013 2.725977 2.993613 2.633790 2.664990 2.741066 2.742210 2.720025 2.765575 2.813362 2.910320 2.943124 5.379025 57.409571 57.416840 57.391037 57.409914 57.408246 57.405356 57.409080 57.393936 57.377892 57.393337 57.384588 57.397714 57.398278 57.380669 105.841699 6.153401703958D+02 PT1809.500S 2018-03-25T19:11:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.261371 -0.385312 -0.391581 -0.387710 -0.568466 -0.463142 0.344002 -0.371229 0.293781 -0.385118 -0.414574 -0.368228 -0.369954 0.323122 -0.541365 0.199967 0.201928 0.188484 0.203341 0.200126 0.207926 0.224770 0.209091 0.201466 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78887 -9.95861 -9.94876 -9.90435 -9.90237 -9.90130 -9.89902 -9.89870 -9.89743 -9.88958 -9.88917 -9.88784 -9.88666 -9.88643 -9.88484 -0.96391 -0.77453 -0.74255 -0.70064 -0.68024 -0.67383 -0.66317 -0.62671 -0.58373 -0.56778 -0.54288 -0.52514 -0.49618 -0.47796 -0.45843 -0.43559 -0.42545 -0.40986 -0.40057 -0.39700 -0.38671 -0.37307 -0.36876 -0.36510 -0.36007 -0.34603 -0.33413 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0.01149 0.00898 0.04759 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 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 C 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 1.13233 0.85936 0.94551 0.90105 1.00753 1.11256 1.30846 0.21889 0.30141 0.47806 1.17433 0.81425 0.72602 0.61968 0.87144 0.87587 0.89824 0.13388 0.10876 0.15990 1.17432 0.81424 0.72506 0.62610 0.86318 0.88274 0.90053 0.06881 0.16368 0.16916 1.17433 0.81425 0.72594 0.62066 0.90076 0.85481 0.88815 0.15598 0.06260 0.18225 1.17426 0.81415 0.71894 0.70421 0.90610 0.88107 0.88555 0.15752 0.15604 0.17458 1.17428 0.81421 0.72297 0.65294 0.86494 0.89610 0.90619 0.10626 0.13729 0.18422 1.17442 0.81389 0.75375 0.41063 0.89312 0.87681 0.80241 -0.12916 -0.04470 0.08189 1.17441 0.81404 0.74519 0.56425 0.89090 0.87585 0.82051 0.07148 0.18487 0.22655 1.17436 0.81386 0.75090 0.48317 0.90615 0.91138 0.78298 -0.09054 -0.27900 0.22329 1.17439 0.81400 0.75179 0.55202 0.91738 0.93207 0.75896 0.07823 0.15261 0.24515 1.17438 0.81396 0.74827 0.58088 0.91426 0.93284 0.76333 0.09765 0.14074 0.25022 1.17435 0.81408 0.74828 0.54989 0.92565 0.91802 0.78411 0.07456 0.12606 0.25010 1.17431 0.81410 0.74441 0.53252 0.91688 0.91717 0.80426 0.05805 0.12003 0.28871 1.17447 0.81403 0.77582 0.32098 0.75639 0.96216 0.80846 -0.02891 -0.09944 0.19894 1.17435 0.81432 0.74818 0.68581 0.89645 0.77557 0.96312 0.19010 0.10141 0.18834 0.51288 0.28069 0.51543 0.28819 0.51343 0.30313 0.51504 0.28418 0.51530 0.28776 0.51307 0.28001 0.51683 0.26255 0.50967 0.28496 0.50909 0.29232 0.51570 0.28610 0.51816 0.25688 0.51652 0.24420 0.51759 0.25325 0.51202 0.24120 0.51613 0.24789 0.51318 0.24283 0.51183 0.26829 0.51179 0.26816 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.265164 -0.382380 -0.387812 -0.379741 -0.572406 -0.459400 0.366927 -0.368050 0.323462 -0.376599 -0.416518 -0.365090 -0.370446 0.317095 -0.537644 0.206431 0.196381 0.183442 0.200788 0.196936 0.206918 0.220620 0.205370 0.198589 0.198202 0.224959 0.239280 0.229156 0.246786 0.235982 0.243991 0.219882 0.220052 0.00000 2.13156553e-02 -7.17224753e-01 -1.66069749e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0542 -1.8230 -0.0042 1.8238 -79.3376 -84.0137 -93.7642 8.7875 -1.4571 0.3938 6.3676 1.6915 -8.0591 8.7875 -1.4571 0.3938 -70.5180 8.1577 -16.4923 -19.4404 -41.6661 0.1464 -1.4730 -1.0544 -2.0225 5.3248 -4926.1567 -774.0980 -251.3710 203.3053 17.7181 -42.0179 -25.4844 54.8791 -37.5634 -976.3334 -945.5204 -180.9997 -29.6893 21.8023 -6.8746 0 -618.6429353 8.003E-9 6.206E-5 4.7341361,1.257582,-5.9917181,6.5332915,-1.0833314,0.2927671 C01 [X(C14H18O1)] 0.0213157 -0.7172248 -0.0016607 @ -0.000126073 0.000021182 0.000024500 0.000000288 -0.000010664 -0.000006154 0.000016244 -0.000101622 0.000088524 -0.000000794 0.000021748 0.000067176 -0.000100082 0.000000151 -0.000288503 0.000084723 0.000061273 -0.000103555 0.000219310 -0.000009760 0.000075063 -0.000078505 0.000025304 0.000050490 -0.000182048 0.000112866 0.000001976 0.000092306 0.000006332 -0.000018920 -0.000055056 -0.000107013 0.000054536 -0.000064155 -0.000111438 0.000032912 0.000094067 -0.000038293 -0.000041938 0.000118466 0.000125868 -0.000028486 0.000009691 0.000026227 0.000003804 0.000005321 0.000017616 -0.000005917 0.000006932 0.000023445 -0.000027690 -0.000011484 0.000009534 -0.000015599 -0.000003033 0.000008318 0.000008328 0.000004087 -0.000013511 -0.000024071 -0.000014333 -0.000005233 -0.000016338 -0.000017435 0.000037586 0.000061089 0.000041319 -0.000023091 0.000063390 -0.000007691 -0.000028403 0.000032731 -0.000022104 -0.000008712 0.000003395 -0.000077131 -0.000014163 -0.000004671 0.000048953 -0.000009535 0.000010494 0.000014368 0.000005407 -0.000012900 -0.000017221 0.000011476 -0.000003140 -0.000007475 -0.000007411 0.000015142 0.000009576 0.000014095 0.000002122 0.000007336 -0.000021216 0.000011877 0.000011634 -0.000018362 -0.000009667 184.14919999999995 AuxInfo=1/0/N:15,4,2,6,3,8,5,10,11,12,13,7,9,14,1/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s7;s9;s9;s10;s11;s1s12s13;s1;s3;s3;s2;s2;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000278122 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,4,2,6,3,8,5,10,11,12,13,7,9,14,1/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s7;s9;s9;s10;s11;s1s12s13;s1;s3;s3;s2;s2;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3128.inp" -scrdir="/scratch/" chk=000278122-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 000278122 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000311 0.000081 0.063007 0.017971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.597078e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 934.7805489551 186 432 186 55 55 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 0 184.14919999999995 AuxInfo=1/0/N:15,4,2,6,3,8,5,10,11,12,13,7,9,14,1/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s7;s9;s9;s10;s11;s1s12s13;s1;s3;s3;s2;s2;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.873370 0.000000 7.663275 1.549019 0.000000 8.771422 1.547651 2.622263 0.000000 6.658714 2.608946 1.555430 3.217843 0.000000 8.060487 2.606988 3.205991 1.557698 3.010268 0.000000 5.759189 3.346688 2.598178 3.241545 1.530683 2.561676 0.000000 6.547020 3.303618 3.178232 2.584079 2.515879 1.518705 1.369533 0.000000 4.266880 4.719341 3.706085 4.626496 2.600672 3.927826 1.492901 2.493326 0.000000 3.686669 5.866204 5.033648 5.497739 3.864517 4.513645 2.548441 3.018374 1.428563 0.000000 3.764676 5.241926 3.926341 5.451751 3.051815 5.057866 2.543304 3.729645 1.420401 2.428616 0.000000 2.386987 7.140547 6.172489 6.824512 5.031917 5.901891 3.842705 4.395525 2.474329 1.403668 2.812458 0.000000 2.500806 6.642610 5.310307 6.796588 4.443556 6.340675 3.849464 4.924563 2.479756 2.820637 1.413118 2.449712 0.000000 1.404925 7.480385 6.293956 7.394039 5.272922 6.697792 4.358093 5.193438 2.865318 2.444130 2.443323 1.418267 1.415586 0.000000 1.463871 9.523317 8.186449 9.595916 7.312781 9.053200 6.634020 7.567871 5.168538 4.893928 4.303725 3.725852 2.891664 2.451224 0.000000 7.263283 2.187526 1.108391 2.884122 2.188567 3.585790 2.741480 3.314640 3.573670 4.904066 3.611630 5.928179 4.912722 5.937061 7.719475 0.000000 8.171553 2.164090 1.109029 3.543137 2.178511 4.211258 3.505271 4.233139 4.454638 5.839582 4.411911 6.887793 5.726401 6.846342 8.541846 1.779707 0.000000 9.404589 1.111060 2.172685 2.172768 2.835873 2.841436 3.764083 3.724727 5.193011 6.288543 5.784974 7.601910 7.197383 8.003148 10.086732 3.093045 2.487980 0.000000 9.641554 1.108974 2.175647 2.174775 3.543834 3.543989 4.324636 4.284316 5.611571 6.804428 5.978522 8.029320 7.345819 8.271402 10.196579 2.524798 2.436711 1.776325 0.000000 9.833830 2.167705 3.547101 1.108936 4.218615 2.180528 4.293589 3.496857 5.694675 6.486008 6.558207 7.830157 7.899835 8.462627 10.686824 3.858954 4.323788 2.488680 2.446930 0.000000 8.466576 2.188341 2.890131 1.108008 3.609144 2.185487 3.383421 2.737906 4.556402 5.401915 5.281116 6.632851 6.542711 7.134572 9.251891 2.710415 3.857541 3.094096 2.523090 1.779505 0.000000 6.211455 3.514514 2.187313 4.284760 1.104684 4.092705 2.169765 3.413884 2.638857 3.950332 2.627014 4.898296 3.911129 4.889016 6.709246 2.650009 2.369605 3.693733 4.315442 5.287602 4.592498 0.000000 7.376043 2.711536 2.172775 3.334363 1.111162 2.926596 2.162955 2.802581 3.332202 4.388586 3.958585 5.618084 5.296472 6.005003 8.101157 3.080425 2.611551 2.491847 3.724534 4.161074 4.016730 1.765734 0.000000 8.468688 2.736770 3.372171 2.175743 2.978330 1.112440 2.888087 2.170607 4.296679 4.895347 5.414932 6.297231 6.722201 7.099030 9.457209 4.042558 4.206415 2.520124 3.744792 2.587591 3.084574 4.011949 2.485400 0.000000 8.555932 3.520230 4.266747 2.182258 4.088007 1.105980 3.431373 2.148698 4.636851 4.954806 5.863919 6.307028 7.058374 7.248073 9.643769 4.545144 5.280496 3.728214 4.321960 2.383177 2.607971 5.152555 3.972836 1.775788 0.000000 6.236645 4.284223 4.172058 3.334953 3.512306 2.234903 2.127525 1.098495 2.686927 2.718067 3.996780 4.001109 4.974610 4.975765 7.373739 4.123590 5.243378 4.763410 5.191912 4.132427 3.250638 4.293818 3.846668 2.988932 2.369539 0.000000 4.544920 5.928985 5.355353 5.346037 4.172661 4.139417 2.761668 2.765940 2.184121 1.095489 3.425540 2.158536 3.915548 3.430437 5.849338 5.341351 6.248268 6.264024 6.921579 6.226532 5.339339 4.473939 4.487871 4.485018 4.385523 2.254827 0.000000 4.652582 4.772268 3.314022 5.254260 2.739624 5.143884 2.762767 4.027992 2.181101 3.430050 1.095852 3.908011 2.159334 3.425907 4.944032 2.962016 3.602113 5.339445 5.384150 6.353609 5.099449 2.156224 3.738146 5.462175 6.064577 4.511888 4.344168 0.000000 2.564218 8.038779 7.164750 7.594497 5.992139 6.553360 4.730510 5.087313 3.470865 2.183615 3.906625 1.094448 3.432458 2.166740 4.024444 6.939777 7.918431 8.469245 8.953397 8.545902 7.404142 5.910943 6.488966 6.940170 6.814860 4.527174 2.504180 5.002112 0.000000 2.794401 7.203974 5.775702 7.511496 5.071612 7.210457 4.712789 5.854795 3.459337 3.914734 2.170237 3.450366 1.094281 2.192024 2.592055 5.313256 6.025392 7.781243 7.803491 8.619453 7.220829 4.393747 5.963207 7.583112 7.982795 5.972632 5.009670 2.467789 4.346000 0.000000 2.048708 10.586098 9.269232 10.604466 8.368015 10.008118 7.632309 8.505551 6.149511 5.718274 5.370427 4.435455 3.964614 3.329251 1.099972 8.797422 9.638806 11.146300 11.270196 11.686054 10.243832 7.775613 9.128888 10.417797 10.544316 8.232013 6.593344 6.040907 4.493788 3.685888 0.000000 2.133556 9.299400 7.957321 9.384952 7.275274 9.003041 6.628948 7.550084 5.223084 5.130419 4.232946 4.100349 2.879681 2.777275 1.107739 7.362999 8.300290 9.958522 9.876480 10.472406 8.938482 6.705736 8.167666 9.499573 9.605946 7.369993 6.133272 4.735042 4.531341 2.382331 1.804642 0.000000 2.133168 9.428081 8.019471 9.661427 7.102175 9.138345 6.625807 7.695003 5.214196 5.116900 4.223899 4.088758 2.875165 2.772754 1.107698 7.649499 8.252593 9.910856 10.105180 10.765001 9.413748 6.365256 7.836555 9.433196 9.821389 7.645345 6.106722 4.735332 4.512034 2.388237 1.804932 1.809122 0.000000 C14H18O 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 0 184.14919999999995 AuxInfo=1/0/N:15,4,2,6,3,8,5,10,11,12,13,7,9,14,1/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s7;s9;s9;s10;s11;s1s12s13;s1;s3;s3;s2;s2;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7356530 0.2503243 0.2271505 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= 7211 LenP2D= 23963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.01D-04 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -618.369316580496 -618.450609988639 -0.081293408143 -618.622662468692 -0.172052480054 -618.624636014063 -0.001973545371 -618.642063542367 -0.017427528304 -618.642740583251 -0.000677040884 -618.642764281286 -0.000023698035 -618.642775703206 -0.000011421920 -618.642878189959 -0.000102486752 -618.642876880113 0.000001309846 -618.642878720387 -0.000001840274 -618.642878770890 -0.000000050504 -618.642878803894 -0.000000033004 -618.642878804730 -0.000000000836 -618.642878804783 -0.000000000053 -618.642878804791 -0.000000000009 -618.642878804786 0.000000000005 -618.642878805 17 6.153404309259e+02 -3.307582041401e+03 1.138818182715e+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=154511320. 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= 7.21D-15 1.00D-09 XBig12= 4.82D+02 1.77D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 1.49D+02 2.58D+00. 99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 5.91D-01 7.44D-02. 99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 2.75D-04 1.50D-03. 51 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 2.50D-08 1.11D-05. 3 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 1.35D-12 8.01D-08. 2 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 4.80D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 452 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.658 -13.040 147.148 -1.955 -0.034 93.845 398.130 -35.806 293.005 -6.223 -1.189 156.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1805.600S 2018-03-25T19:19:22.000+02:00 -18.78886 -9.95861 -9.94876 -9.90434 -9.90236 -9.90130 -9.89902 -9.89868 -9.89742 -9.88958 -9.88916 -9.88784 -9.88665 -9.88643 -9.88483 -0.96391 -0.77453 -0.74255 -0.70064 -0.68024 -0.67383 -0.66317 -0.62671 -0.58373 -0.56778 -0.54288 -0.52514 -0.49617 -0.47795 -0.45842 -0.43558 -0.42545 -0.40985 -0.40057 -0.39700 -0.38670 -0.37307 -0.36876 -0.36510 -0.36007 -0.34603 -0.33413 -0.33335 -0.31723 -0.30911 -0.30299 -0.28303 -0.27877 -0.27505 -0.27291 -0.26694 -0.26206 -0.22272 -0.21316 -0.17175 -0.04394 -0.03307 0.01749 0.04660 0.08588 0.09199 0.09687 0.10372 0.11062 0.12046 0.12217 0.12656 0.13577 0.14052 0.14865 0.15476 0.16175 0.16731 0.16943 0.17021 0.17283 0.17959 0.18814 0.19559 0.19910 0.21166 0.21641 0.22444 0.22864 0.23332 0.24197 0.25086 0.26319 0.26771 0.28459 0.29059 0.29170 0.29806 0.29983 0.30828 0.31233 0.32053 0.33289 0.33558 0.33925 0.34807 0.35600 0.36411 0.37881 0.38466 0.39012 0.39848 0.40229 0.40970 0.41722 0.42059 0.42652 0.43037 0.43582 0.44261 0.46464 0.46583 0.47672 0.48562 0.50043 0.50650 0.53281 0.55512 0.56641 0.57255 0.58821 0.60880 0.62095 0.63079 0.65736 0.66991 0.69483 0.72025 0.74163 0.77139 0.78843 0.80507 0.85309 0.86411 0.86893 0.91527 0.92794 0.96661 0.97114 0.97554 0.99240 1.00702 1.02368 1.03881 1.04742 1.05330 1.07431 1.07727 1.09017 1.11785 1.12512 1.13518 1.15910 1.16445 1.19550 1.20177 1.21056 1.25161 1.29671 1.30489 1.33367 1.37676 1.41565 1.47500 1.49298 1.78519 22.31156 22.48632 22.51409 22.53565 22.58068 22.59116 22.61246 22.64766 22.67382 22.68447 22.70111 22.72779 22.76585 22.79783 41.56062 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.265169 -0.382340 -0.387880 -0.379707 -0.572745 -0.459452 0.367342 -0.367949 0.323311 -0.376537 -0.416514 -0.365149 -0.370415 0.317091 -0.537673 0.206418 0.196409 0.183442 0.200785 0.196928 0.206908 0.220654 0.205391 0.198588 0.198194 0.224930 0.239264 0.229156 0.246808 0.235969 0.243991 0.219886 0.220067 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 C C C C C C C C C C C C C C -0.265169 0.001886 0.014946 0.024129 -0.146701 -0.062670 0.367342 -0.143019 0.323311 -0.137273 -0.187358 -0.118341 -0.134446 0.317091 0.146271 0.00000 -8.18903646e-03 -7.12245724e-01 -8.70434040e-02 2.42657521e+02 -1.30402161e+01 1.47148389e+02 -1.95496635e+00 -3.36197103e-02 9.38454047e+01 -15.1193 -6.8691 -3.9017 -0.0005 -0.0003 0.0002 44.0439 49.6230 72.0708 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.0410 49.3666 72.0506 104.8085 151.3972 194.3380 211.0143 225.0141 231.7992 264.5931 325.4883 330.2080 340.2884 407.2144 415.9900 419.6753 474.8198 493.7358 517.4756 563.3648 603.1261 637.3254 682.8430 730.3639 751.7211 783.9701 802.7942 816.9875 833.2104 848.8178 852.3366 887.4200 918.1562 934.1871 961.5032 963.3493 972.5102 988.2533 1002.2653 1046.6988 1067.2093 1078.8066 1110.2897 1116.2552 1126.6135 1141.8052 1156.6904 1182.0777 1192.0398 1213.0465 1231.3316 1257.3282 1258.3141 1285.6359 1302.3719 1308.6288 1320.0207 1330.5354 1346.6692 1353.4085 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