Gaussian 09 GINC-KIMIK2023 CBGUSER 000166222 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:16,11,13,7,8,15,5,9,4,10,6,12,3,14,2,1/E:(4,5)/CRV:8.3,10.3,11.3,12.3,14.3,16.1/rA:40O1CCCCC3CCC3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s5s6;s3;s6;s10;s12;s1s12;s14;s15;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5374.inp" -scrdir="/scratch/" chk=000166222.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000166222 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 16 14 3 4 7 8 6 10 17 5 18 19 9 20 21 9 11 22 23 24 25 26 27 28 12 29 30 31 32 13 14 33 34 35 15 16 36 37 38 39 40 1.2328 1.5582 1.5462 1.5479 1.5425 1.515 1.5046 1.0943 1.5311 1.0976 1.0981 1.4992 1.0967 1.0963 1.345 1.5037 1.0963 1.0944 1.096 1.0965 1.0953 1.0959 1.087 1.3458 1.0876 1.0949 1.0952 1.0943 1.5038 1.5125 1.0908 1.0957 1.0952 1.523 1.5208 1.0951 1.0952 1.095 1.0951 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 3 3 4 4 7 2 2 2 6 6 10 2 2 2 5 5 18 4 4 4 9 9 20 3 3 9 2 2 2 22 22 23 2 2 2 25 25 26 5 5 6 3 3 12 6 6 6 30 30 31 10 10 13 12 12 12 33 33 34 1 1 12 14 14 14 16 16 36 15 15 15 38 38 39 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 7 8 7 8 8 6 10 17 10 17 17 5 18 19 18 19 19 9 20 21 20 21 21 9 11 11 22 23 24 23 24 24 25 26 27 26 27 27 6 28 28 12 29 29 30 31 32 31 32 32 13 14 14 33 34 35 34 35 35 12 15 15 16 36 37 36 37 37 38 39 40 39 40 40 109.9002 109.3595 111.4238 109.8741 109.2557 106.9787 113.9156 112.6823 106.801 105.1114 107.1112 111.153 113.2177 110.484 109.777 108.9523 108.5377 105.5698 114.2337 109.5496 108.8693 108.183 109.2137 106.5102 121.8558 116.8751 121.2532 110.8969 112.6065 110.964 107.2141 107.481 107.4405 110.8702 112.1912 111.1629 106.7544 107.5613 108.0767 124.1981 116.1151 119.6731 127.5173 113.6888 118.785 110.2767 112.0095 110.9694 107.4355 108.5576 107.4429 125.0803 120.3798 114.5383 114.2395 110.1788 110.0158 106.3945 107.446 108.3421 119.2603 121.1033 119.6362 112.4327 108.8021 108.8139 108.6056 108.5219 109.6373 111.0625 111.0588 110.3458 107.8756 108.1892 108.1965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 10 10 17 17 2 2 6 6 17 17 2 2 2 18 18 18 19 19 19 4 4 20 20 21 21 3 3 11 11 3 3 3 9 9 9 3 3 29 29 10 10 10 14 14 14 10 10 13 13 1 1 1 12 12 12 14 14 14 36 36 36 37 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 10 17 6 10 17 6 10 17 5 18 19 5 18 19 5 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 11 9 11 9 11 12 29 12 29 12 29 9 20 21 9 20 21 9 20 21 6 28 6 28 6 28 5 28 5 28 30 31 32 30 31 32 13 14 13 14 33 34 35 33 34 35 1 15 1 15 16 36 37 16 36 37 38 39 40 38 39 40 38 39 40 44.4695 -75.1627 162.5109 -76.2213 164.1465 41.8202 165.7213 46.0891 -76.2373 -54.6644 -177.1782 66.7936 65.7155 -56.7983 -172.8265 -177.2076 60.2786 -55.7496 -63.4581 56.6826 177.1608 175.8352 -64.0241 56.4541 57.3442 177.4848 -62.0369 173.8404 -66.9035 54.2454 -64.5329 54.7233 175.8722 54.3597 173.6159 -65.2352 -18.4254 160.1401 105.4023 -76.0321 -136.2887 42.2769 -119.3333 61.7739 116.058 -62.8349 0.51 -178.3829 37.6176 -83.9147 159.9774 160.9789 39.4465 -76.6613 -84.5346 153.933 37.8252 -9.8097 171.5452 112.4727 -66.1724 -131.9812 49.3736 0.1552 178.755 -178.3481 0.2518 -56.1196 -175.7151 64.2077 122.4552 2.8597 -117.2175 1.6944 -178.7926 -179.4624 0.0506 5.859 125.5453 -115.0682 -173.6792 -53.9929 65.3936 179.8547 -0.0025 -0.5834 179.5594 0.4916 -119.8523 120.7385 -179.6539 60.0022 -59.407 -60.103 59.9469 179.9253 60.3542 -179.5959 -59.6175 179.4815 -60.4686 59.5098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 240 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9741 LenP2D= 31834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.29D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00237 0.00243 0.00340 0.00465 0.00491 0.00528 0.00603 0.00735 0.00850 0.01111 0.01349 0.01409 0.01607 0.01677 0.02687 0.03070 0.03372 0.03510 0.04209 0.04316 0.04579 0.04827 0.04923 0.04975 0.05181 0.05355 0.05391 0.05478 0.05543 0.05628 0.05643 0.05720 0.06458 0.06911 0.07045 0.07075 0.07333 0.07674 0.08319 0.08386 0.09411 0.09540 0.10768 0.12595 0.13010 0.14624 0.15319 0.15798 0.15983 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16012 0.16062 0.16086 0.16114 0.16174 0.16532 0.16580 0.18864 0.21927 0.22577 0.22888 0.23895 0.24957 0.25138 0.25698 0.26097 0.27223 0.27971 0.28595 0.28745 0.29088 0.30157 0.30456 0.30895 0.31803 0.31913 0.32112 0.32696 0.33918 0.33963 0.34027 0.34063 0.34087 0.34104 0.34120 0.34132 0.34143 0.34153 0.34185 0.34211 0.34229 0.34237 0.34244 0.34253 0.34267 0.34291 0.34312 0.34482 0.34598 0.35044 0.35152 0.38658 0.42674 0.54519 0.57772 0.81144 RFO step: Lambda=-4.99605398D-08. 1 2 3 0.00113469 0.00000139 0.00000000 0.00000124 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.39890 2.97829 2.94088 2.93391 2.92677 2.91415 2.87121 2.09503 2.92249 2.09370 2.09437 2.86557 2.10024 2.09505 2.57420 2.86622 2.09131 2.08616 2.09114 2.09120 2.08899 2.09130 2.07901 2.59275 2.07643 2.09512 2.08630 2.09197 2.86690 2.84474 2.08127 2.08741 2.08932 2.90848 2.90860 2.09486 2.09553 2.08493 2.08486 2.08823 1.90614 1.89654 1.92684 1.92494 1.91414 1.89520 1.95673 1.97512 1.87145 1.86989 1.88315 1.90533 1.96869 1.90617 1.90486 1.91762 1.90799 1.85502 1.96911 1.92014 1.91838 1.89508 1.91782 1.83866 2.12268 2.02541 2.13500 1.92923 1.95288 1.92913 1.88204 1.87931 1.88887 1.92707 1.95088 1.93877 1.88416 1.88296 1.87746 2.17674 2.03478 2.07051 2.23785 1.98421 2.05959 1.93718 1.94911 1.94173 1.88327 1.86160 1.88751 2.18432 2.09995 1.99892 1.96392 1.92347 1.92935 1.90222 1.89502 1.84579 2.08404 2.09755 2.10159 1.97020 1.89732 1.89776 1.92371 1.92262 1.84794 1.93623 1.93713 1.92775 1.86691 1.89687 1.89725 0.84287 -1.27454 2.90664 -1.25771 2.90806 0.80606 2.94881 0.83140 -1.27060 -1.03079 3.11477 1.09360 1.05229 -1.08534 -3.10650 3.13871 1.00109 -1.02008 -1.15005 0.94778 3.05422 3.04424 -1.14112 0.96532 0.94638 3.04420 -1.13254 3.06897 -1.11650 0.98070 -1.11307 0.98465 3.08185 0.99148 3.08920 -1.09678 -0.38196 2.77380 1.79490 -1.33253 -2.43879 0.71697 -2.24863 0.95451 1.86890 -1.21114 -0.16601 3.03713 0.70571 -1.41336 2.85278 2.83690 0.71784 -1.29921 -1.41691 2.74720 0.73016 -0.21174 2.98240 1.92147 -1.16757 -2.35913 0.83501 0.05504 -3.14009 -3.10161 -0.01356 -1.13064 3.05025 0.93939 2.02523 -0.07707 -2.18793 0.05281 -3.09050 3.13057 -0.01275 0.05455 2.18160 -2.06746 -3.08540 -0.95836 1.07577 -3.12826 0.01731 0.01179 -3.12583 -0.00463 -2.14470 2.13437 3.13295 0.99288 -1.01123 -1.03514 1.03795 -3.13965 1.09013 -3.11997 -1.01438 3.12301 -1.08709 1.01849 0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00003 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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0.00030 0.00027 0.00028 0.00029 0.00026 0.00034 0.00035 0.00032 -0.00018 -0.00007 -0.00018 -0.00007 -0.00016 -0.00004 -0.00005 -0.00017 0.00032 0.00021 -0.00068 -0.00072 -0.00076 -0.00104 -0.00108 -0.00111 -0.00021 -0.00061 0.00012 -0.00029 -0.00243 -0.00244 -0.00250 -0.00205 -0.00205 -0.00211 -0.00004 -0.00021 -0.00040 -0.00057 0.00005 0.00004 0.00008 0.00022 0.00021 0.00025 -0.00006 -0.00009 -0.00007 -0.00004 -0.00006 -0.00004 -0.00010 -0.00012 -0.00010 0.00001 0.00007 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00006 -0.00003 0.00005 -0.00005 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00006 0.00001 0.00006 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00012 -0.00003 -0.00012 -0.00005 -0.00002 -0.00003 0.00004 0.00001 0.00006 -0.00005 0.00007 -0.00004 0.00007 -0.00005 0.00001 0.00003 -0.00007 0.00004 -0.00003 -0.00005 -0.00003 0.00007 0.00002 0.00003 0.00002 -0.00005 -0.00004 0.00007 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00006 -0.00009 0.00000 -0.00005 0.00005 0.00009 0.00001 -0.00009 0.00004 0.00006 -0.00017 -0.00006 0.00020 -0.00007 -0.00005 -0.00001 0.00006 -0.00004 0.00001 -0.00002 0.00005 0.00007 -0.00008 -0.00004 -0.00004 0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00018 -0.00005 0.00004 -0.00013 0.00000 -0.00002 -0.00019 -0.00006 -0.00019 -0.00019 -0.00023 -0.00022 -0.00022 -0.00026 -0.00022 -0.00022 -0.00026 -0.00005 -0.00002 -0.00004 0.00003 0.00006 0.00004 0.00004 0.00007 0.00005 -0.00023 -0.00016 -0.00023 -0.00027 -0.00021 -0.00027 -0.00029 -0.00023 -0.00029 0.00014 -0.00018 0.00025 -0.00007 0.00015 -0.00017 0.00136 0.00106 0.00127 0.00097 0.00130 0.00101 0.00025 0.00015 0.00011 0.00021 0.00011 0.00008 0.00031 0.00022 0.00018 -0.00010 0.00008 0.00000 0.00018 0.00002 0.00021 -0.00009 -0.00027 0.00025 0.00007 -0.00104 -0.00110 -0.00115 -0.00136 -0.00142 -0.00147 -0.00021 -0.00061 0.00009 -0.00031 -0.00297 -0.00298 -0.00313 -0.00259 -0.00260 -0.00275 -0.00012 -0.00026 -0.00047 -0.00062 0.00012 0.00007 0.00017 0.00027 0.00022 0.00032 -0.00012 -0.00018 -0.00014 -0.00009 -0.00015 -0.00012 -0.00012 -0.00018 -0.00015 2.39891 2.97836 2.94089 2.93390 2.92676 2.91413 2.87124 2.09504 2.92250 2.09370 2.09436 2.86558 2.10024 2.09506 2.57418 2.86621 2.09131 2.08614 2.09114 2.09120 2.08898 2.09131 2.07903 2.59274 2.07643 2.09514 2.08629 2.09199 2.86690 2.84474 2.08124 2.08747 2.08928 2.90853 2.90855 2.09488 2.09555 2.08494 2.08487 2.08822 1.90608 1.89656 1.92690 1.92492 1.91413 1.89522 1.95671 1.97515 1.87147 1.87001 1.88311 1.90521 1.96864 1.90615 1.90482 1.91765 1.90800 1.85508 1.96906 1.92022 1.91834 1.89515 1.91776 1.83867 2.12271 2.02534 2.13505 1.92920 1.95283 1.92911 1.88210 1.87933 1.88890 1.92709 1.95084 1.93873 1.88423 1.88296 1.87746 2.17674 2.03479 2.07049 2.23785 1.98420 2.05960 1.93721 1.94917 1.94164 1.88327 1.86155 1.88756 2.18440 2.09995 1.99883 1.96395 1.92353 1.92918 1.90216 1.89522 1.84572 2.08399 2.09754 2.10165 1.97017 1.89734 1.89774 1.92375 1.92269 1.84786 1.93619 1.93709 1.92777 1.86690 1.89690 1.89729 0.84286 -1.27472 2.90660 -1.25767 2.90794 0.80606 2.94879 0.83121 -1.27066 -1.03098 3.11458 1.09337 1.05207 -1.08556 -3.10677 3.13849 1.00087 -1.02034 -1.15010 0.94776 3.05418 3.04427 -1.14106 0.96536 0.94642 3.04427 -1.13249 3.06874 -1.11666 0.98048 -1.11334 0.98444 3.08158 0.99119 3.08898 -1.09707 -0.38182 2.77361 1.79515 -1.33260 -2.43864 0.71680 -2.24727 0.95557 1.87017 -1.21017 -0.16470 3.03814 0.70595 -1.41322 2.85289 2.83711 0.71795 -1.29913 -1.41660 2.74742 0.73034 -0.21184 2.98248 1.92147 -1.16739 -2.35911 0.83522 0.05495 -3.14037 -3.10136 -0.01349 -1.13168 3.04915 0.93825 2.02386 -0.07850 -2.18939 0.05260 -3.09111 3.13066 -0.01306 0.05158 2.17862 -2.07058 -3.08800 -0.96096 1.07302 -3.12838 0.01705 0.01131 -3.12645 -0.00451 -2.14463 2.13454 3.13322 0.99310 -1.01091 -1.03526 1.03777 -3.13979 1.09004 -3.12012 -1.01450 3.12288 -1.08727 1.01835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.006309 0.001135 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.499834e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 16 14 3 4 7 8 6 10 17 5 18 19 9 20 21 9 11 22 23 24 25 26 27 28 12 29 30 31 32 13 14 33 34 35 15 16 36 37 38 39 40 1.2694 1.576 1.5562 1.5526 1.5488 1.5421 1.5194 1.1086 1.5465 1.1079 1.1083 1.5164 1.1114 1.1087 1.3622 1.5167 1.1067 1.1039 1.1066 1.1066 1.1054 1.1067 1.1002 1.372 1.0988 1.1087 1.104 1.107 1.5171 1.5054 1.1014 1.1046 1.1056 1.5391 1.5392 1.1085 1.1089 1.1033 1.1033 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 3 3 4 4 7 2 2 2 6 6 10 2 2 2 5 5 18 4 4 4 9 9 20 3 3 9 2 2 2 22 22 23 2 2 2 25 25 26 5 5 6 3 3 12 6 6 6 30 30 31 10 10 13 12 12 12 33 33 34 1 1 12 14 14 14 16 16 36 15 15 15 38 38 39 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 7 8 7 8 8 6 10 17 10 17 17 5 18 19 18 19 19 9 20 21 20 21 21 9 11 11 22 23 24 23 24 24 25 26 27 26 27 27 6 28 28 12 29 29 30 31 32 31 32 32 13 14 14 33 34 35 34 35 35 12 15 15 16 36 37 36 37 37 38 39 40 39 40 40 109.214 108.6639 110.3999 110.2909 109.6723 108.5871 112.1121 113.1659 107.2264 107.137 107.8964 109.1676 112.7977 109.2154 109.1402 109.8713 109.3195 106.2848 112.8217 110.0161 109.9152 108.5802 109.8828 105.3473 121.6207 116.0474 122.3266 110.5366 111.8917 110.5311 107.8328 107.6768 108.2246 110.4128 111.7775 111.0833 107.9546 107.8855 107.5706 124.7182 116.5842 118.6313 128.2194 113.6866 118.0055 110.992 111.6757 111.2529 107.9036 106.6619 108.1463 125.1521 120.3182 114.5296 112.5241 110.2069 110.5437 108.9893 108.5769 105.7559 119.4064 120.181 120.4122 112.8843 108.7086 108.7337 110.2202 110.1579 105.8789 110.9379 110.9896 110.4522 106.966 108.6824 108.7043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 10 10 17 17 2 2 6 6 17 17 2 2 2 18 18 18 19 19 19 4 4 20 20 21 21 3 3 11 11 3 3 3 9 9 9 3 3 29 29 10 10 10 14 14 14 10 10 13 13 1 1 1 12 12 12 14 14 14 36 36 36 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 10 17 6 10 17 6 10 17 5 18 19 5 18 19 5 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 11 9 11 9 11 12 29 12 29 12 29 9 20 21 9 20 21 9 20 21 6 28 6 28 6 28 5 28 5 28 30 31 32 30 31 32 13 14 13 14 33 34 35 33 34 35 1 15 1 15 16 36 37 16 36 37 38 39 40 38 39 40 38 39 48.2931 -73.0258 166.5385 -72.0614 166.6198 46.184 168.9543 47.6355 -72.8003 -59.06 178.4629 62.6586 60.2918 -62.1853 -177.9896 179.8351 57.358 -58.4463 -65.8927 54.3038 174.9938 174.4221 -65.3814 55.3087 54.2235 174.42 -64.89 175.8388 -63.9707 56.1902 -63.7743 56.4162 176.5771 56.8079 176.9984 -62.8407 -21.8847 158.9269 102.8402 -76.3482 -139.7321 41.0795 -128.8368 54.6897 107.0801 -69.3935 -9.5117 174.0148 40.434 -80.9797 163.4523 162.5426 41.129 -74.439 -81.1832 157.4031 41.8352 -12.1319 170.8791 110.0921 -66.8969 -135.1683 47.8426 3.1538 -179.914 -177.7092 -0.7769 -64.7808 174.7663 53.8232 116.0371 -4.4159 -125.3589 3.026 -177.0727 179.3682 -0.7305 3.1258 124.9964 -118.4565 -176.7806 -54.9099 61.6372 -179.236 0.992 0.6752 -179.0967 -0.2651 -122.8825 122.2907 179.5051 56.8877 -57.9391 -59.309 59.4701 -179.8886 62.4598 -178.7611 -58.1198 178.9351 -62.2858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,11,13,7,8,15,5,9,4,10,6,12,3,14,2,1/E:(4,5)/CRV:8.3,10.3,11.3,12.3,14.3,16.1/rA:40O1CCCCC3CCC3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s5s6;s3;s6;s10;s12;s1s12;s14;s15;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.905882 0.000000 4.925881 1.558240 0.000000 6.584990 1.546162 2.541436 0.000000 7.303464 2.569350 2.987523 1.531134 0.000000 5.699642 2.576308 1.514998 2.905324 2.514541 0.000000 7.146282 1.547875 2.534390 2.532536 3.094365 3.209246 0.000000 5.565961 1.542473 2.561872 2.518503 3.906547 3.913929 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3.688521 2.555548 3.775707 2.994584 4.309873 1.786884 1.790899 0.000000 6.796417 2.195193 3.533346 2.815092 4.251113 4.766175 2.733711 1.106617 4.998053 4.007813 6.072153 4.882535 5.471796 5.822527 5.999756 7.334613 3.842642 2.564750 3.152547 4.491659 4.966130 2.997064 3.783603 2.561809 0.000000 5.121901 2.211584 2.862935 2.775116 4.233116 4.217955 3.501074 1.105446 4.675212 2.654114 5.398869 3.391646 4.260313 4.116742 4.237181 5.554749 3.354031 3.060059 2.528727 4.874356 4.820975 3.763438 4.381608 3.805189 1.789081 0.000000 5.601155 2.203759 2.789629 3.512735 4.773179 4.277994 2.794043 1.106669 4.984354 3.178180 5.264060 3.688711 3.915377 4.800444 5.408604 6.762411 2.670967 3.784020 3.760548 5.149963 5.641281 2.531563 3.785820 3.215628 1.789285 1.784754 0.000000 7.469631 3.993732 3.531506 3.545972 2.236732 2.121841 4.269532 5.487737 1.100167 4.300175 2.718918 5.406241 6.129045 6.370780 6.358543 7.735814 4.214705 4.388239 3.920343 2.616771 2.523882 5.044960 3.542116 4.914605 6.073042 5.761667 6.061742 0.000000 3.929370 2.843788 2.203919 2.883476 3.566152 2.823744 4.321103 3.198454 3.356068 1.098800 3.724107 2.122638 3.537220 2.668329 2.527575 4.049963 3.099961 3.820516 2.215950 4.587867 3.909206 4.785511 4.643791 5.019949 4.118285 2.663589 3.726874 4.227643 0.000000 6.094981 4.189658 2.912478 4.962311 4.564906 2.175891 4.249937 5.335587 3.228692 3.728375 1.108688 4.114556 3.931347 5.399799 6.208768 7.580562 2.593007 5.934632 5.344873 4.918537 5.377424 4.241076 3.732651 5.319410 6.228431 5.743147 5.252779 3.446248 4.474671 0.000000 6.475924 4.750215 3.545675 4.977557 4.173586 2.180900 5.050611 6.070589 2.657215 4.086325 1.104021 4.661551 4.944930 5.657979 6.090726 7.383426 3.761134 6.002425 5.206135 4.648251 4.672401 5.389458 4.392996 6.012602 6.930985 6.303210 6.275307 2.384623 4.444998 1.789026 0.000000 4.747232 4.358209 2.833977 4.889809 4.624804 2.177906 5.000862 5.338628 3.281422 2.875861 1.107025 3.057016 3.262742 4.035163 4.731706 6.001748 2.915624 5.979734 4.892436 5.326622 5.202224 5.147627 4.701783 6.055552 6.354328 5.396127 5.378888 3.540679 3.461395 1.777220 1.790433 0.000000 3.865234 3.958234 2.778423 5.235561 5.797290 3.691979 4.516633 4.080568 5.019689 2.731557 3.551768 2.189681 1.101361 3.502376 4.820870 6.064826 2.012142 6.087724 5.300002 6.380667 6.653513 4.075131 4.817631 5.521692 5.116154 4.228866 3.494903 5.784386 3.819850 3.307942 4.625639 3.162286 0.000000 2.663095 4.993637 3.996797 6.150140 6.958309 5.075540 5.831442 4.636714 6.335959 3.300814 5.017229 2.163196 1.104609 2.772462 4.249890 5.180395 3.518731 6.934573 5.943088 7.674332 7.688594 5.411842 6.323624 6.716300 5.641592 4.423993 4.004930 7.149363 4.184977 4.968259 6.046646 4.365140 1.795795 0.000000 2.767103 5.294131 3.906076 6.304092 6.738156 4.469637 6.083897 5.438111 5.781247 3.271122 3.941963 2.168224 1.105619 2.828689 4.284327 5.235522 3.474894 7.262034 6.118913 7.485416 7.416134 5.785372 6.279464 7.108410 6.527092 5.288513 4.994826 6.380595 4.162088 3.931928 4.836269 3.091975 1.791994 1.762328 0.000000 3.158031 5.124812 4.283251 4.979719 5.407235 4.529148 6.584387 5.318557 5.007221 2.906243 4.889639 2.890802 4.290988 2.166157 1.108550 2.185717 5.003684 5.856471 4.099899 6.505068 5.414304 6.999020 6.818830 7.296555 6.208387 4.547560 5.732690 5.560123 2.281259 5.773809 5.371266 4.212408 5.019514 4.805537 4.489447 0.000000 3.155409 4.742606 4.313431 4.701784 5.600019 5.074646 6.278684 4.432768 5.572920 2.908071 5.756788 2.898633 4.304838 2.166747 1.108906 2.185187 4.991116 5.359448 3.753705 6.638636 5.703502 6.628762 6.786000 6.835711 5.200451 3.447930 4.844650 6.365975 2.280176 6.489238 6.446860 5.201987 5.014189 4.497086 4.848962 1.769528 0.000000 2.749472 7.367347 6.435833 7.418888 7.948151 6.815123 8.814707 7.257675 7.467628 4.946029 6.853300 4.259918 5.209825 2.826948 2.190887 1.103299 6.901680 8.240148 6.518195 9.038254 7.960543 9.046238 9.129892 9.559143 8.155596 6.376367 7.438908 7.966788 4.614313 7.600797 7.338050 5.929332 6.226449 5.342798 5.110940 2.553275 3.106818 0.000000 2.749023 7.106160 6.456289 7.234295 8.080177 7.190082 8.588298 6.634653 7.858647 4.947515 7.498398 4.266374 5.222869 2.828977 2.191513 1.103263 6.893193 7.893165 6.304998 9.134433 8.159487 8.762620 9.105337 9.211273 7.415369 5.643308 6.777197 8.549525 4.613683 8.159339 8.160264 6.670978 6.223522 5.068477 5.431911 3.107473 2.552144 1.773371 0.000000 3.889531 7.156659 6.563189 6.914334 7.549535 7.001656 8.691910 6.948641 7.398273 5.104609 7.393951 4.811987 6.058837 3.519732 2.186044 1.105045 7.233734 7.571691 5.880245 8.646496 7.395911 9.077398 9.083764 9.267599 7.679113 5.949042 7.344890 7.955756 4.444644 8.240417 7.864784 6.651040 6.968891 6.192185 6.235835 2.518997 2.519716 1.794287 1.794502 0.000000 0.7724201 0.2914253 0.2854857 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= 207 207 207 207 207 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9711 LenP2D= 31645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.31D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 207 207 207 207 207 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -659.827717251144 -659.992363664439 -0.164646413295 -660.180670397447 -0.188306733009 -657.470278307684 2.710392089763 -659.927369647735 -2.457091340051 -660.259775239151 -0.332405591416 -660.276078097946 -0.016302858796 -660.277582231592 -0.001504133646 -660.277909745119 -0.000327513527 -660.277912920296 -0.000003175177 -660.278155084469 -0.000242164173 -660.278155186463 -0.000000101994 -660.278155516303 -0.000000329840 -660.278155697993 -0.000000181690 -660.278155716460 -0.000000018467 -660.278155717155 -0.000000000695 -660.278155717374 -0.000000000219 -660.278155717376 -0.000000000003 -660.278155717 18 6.575186971395e+02 -3.838686227473e+03 1.368609956295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35959513e+00 -1.28493204e-01 -5.34998551e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041559023 0.007907126 0.024338288 0.007955915 0.007347517 -0.003762106 -0.002388216 0.000995993 -0.004058283 -0.002842969 -0.001641978 0.000121490 0.001850270 0.000453668 -0.001109146 0.005661935 -0.004738566 0.007540096 -0.000294380 -0.003973494 0.000177678 -0.001244359 -0.001860478 -0.000756239 0.003842583 0.000491429 -0.008425622 0.012127245 0.003593779 -0.005457052 0.000927283 -0.001103284 -0.001240545 -0.018469872 0.002418395 0.004462761 0.000390315 0.001813479 0.001785211 0.040495271 -0.005470177 -0.012475610 -0.005129125 0.000362741 0.000259679 -0.005305287 -0.000275620 -0.001613885 -0.003425909 0.002892916 0.008025143 0.003178233 0.006027517 -0.001128931 -0.007142288 0.000217525 -0.002034362 0.009481146 0.000147493 -0.000110490 0.002269735 -0.003493701 -0.007413345 -0.002316004 0.002992859 0.005832919 0.002682403 -0.006890688 0.000518719 0.002995599 0.004520584 -0.003903427 0.005386872 0.003700038 -0.001915808 -0.006118156 -0.001522247 -0.002738220 -0.003010017 0.002032277 0.005889817 0.002336121 -0.008153473 0.000269888 -0.000137255 -0.002037010 -0.007056090 -0.001216619 0.001868181 0.008638821 0.003015302 -0.004701333 -0.001787515 -0.008590765 -0.000373582 0.002594037 0.008559015 -0.000722706 0.000088386 -0.006984616 0.002117673 0.001374762 -0.005893194 -0.002203345 0.004454735 0.008203879 -0.004203009 -0.002621228 0.008459532 0.001850304 -0.004203141 -0.003937760 -0.002513525 0.003059755 -0.003716355 0.003940360 0.001346306 -0.000096483 -0.001813638 -0.006967444 0.041559023 0.007454069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.287058954079 -660.287072966056 -0.000014011977 -660.287072490647 0.000000475408 -660.287073052521 -0.000000561874 -660.287073060503 -0.000000007981 -660.287073063736 -0.000000003233 -660.287073064275 -0.000000000539 -660.287073064288 -0.000000000014 -660.287073064270 0.000000000019 -660.287073064 9 6.566730750864e+02 -3.814942373218e+03 1.357236590664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13254 0.85915 0.97591 0.86859 1.14523 0.95763 1.25999 0.28122 0.36550 0.37924 1.17440 0.81402 0.72357 0.50179 0.85094 0.85088 0.85278 -0.05254 -0.03253 -0.03071 1.17430 0.81387 0.71620 0.71725 0.85990 0.86523 0.91105 0.05461 0.04329 0.12320 1.17430 0.81416 0.72124 0.65485 0.90376 0.87573 0.87523 0.22123 0.12406 0.13505 1.17426 0.81422 0.72331 0.64764 0.90368 0.86993 0.89953 0.17957 0.06529 0.17449 1.17447 0.81397 0.75201 0.39246 0.82414 0.86191 0.86061 0.06922 -0.16881 0.00946 1.17425 0.81423 0.72308 0.71879 0.88015 0.92477 0.90057 0.17514 0.24081 0.21653 1.17426 0.81423 0.72316 0.72851 0.90951 0.87747 0.91707 0.20525 0.16354 0.24639 1.17442 0.81408 0.74399 0.56162 0.83167 0.90218 0.85516 0.19336 0.16801 0.15027 1.17448 0.81374 0.75410 0.56012 0.91424 0.72021 0.93020 -0.01220 0.25275 0.16155 1.17420 0.81428 0.72205 0.74567 0.92600 0.90270 0.89907 0.24077 0.20334 0.20938 1.17444 0.81385 0.75219 0.45593 0.90505 0.77045 0.89336 -0.05848 0.21508 -0.12803 1.17418 0.81430 0.72265 0.72413 0.93680 0.92952 0.86718 0.21784 0.23711 0.16523 1.17467 0.81377 0.79164 0.37582 0.87717 0.66576 0.90176 0.04556 0.18212 0.04602 1.17425 0.81416 0.72468 0.63930 0.89756 0.91574 0.86553 0.12730 0.18522 0.14310 1.17424 0.81435 0.72360 0.69466 0.86292 0.93176 0.91192 0.12950 0.24467 0.19987 0.51463 0.28590 0.51410 0.27251 0.51661 0.27458 0.51081 0.26767 0.51178 0.27648 0.51116 0.27983 0.51209 0.24731 0.51098 0.27515 0.51092 0.27693 0.51212 0.26087 0.51065 0.27552 0.51581 0.27098 0.51939 0.22150 0.50787 0.27085 0.51065 0.26191 0.50835 0.25031 0.51363 0.27778 0.50570 0.24500 0.50614 0.25034 0.50907 0.25991 0.50931 0.26456 0.50903 0.26119 0.50903 0.26142 0.51104 0.28261 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.224990 0.347393 -0.278891 -0.499631 -0.451926 0.410565 -0.768320 -0.759397 -0.394767 -0.269181 -0.837467 0.206160 -0.788947 0.125719 -0.486839 -0.687486 0.199478 0.213389 0.208805 0.221521 0.211740 0.209002 0.240593 0.213866 0.212154 0.227007 0.213829 0.213217 0.259107 0.221280 0.227432 0.241336 0.208592 0.249299 0.243519 0.231022 0.226136 0.229776 0.229552 0.206354 0.00000 1.46389824e+00 -6.99983951e-02 -5.40020065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7209 -0.1779 -1.3726 3.9699 -114.9292 -98.0555 -96.1100 1.0817 4.7318 -0.1868 -11.8976 4.9761 6.9215 1.0817 4.7318 -0.1868 79.4320 -12.0056 5.6705 0.1894 -6.4789 -33.2747 -1.0136 -1.5412 2.3885 0.4381 -4332.5869 -1036.6591 -1086.2325 -27.0196 42.6635 -58.6395 21.6747 -31.1118 31.6767 -801.3436 -846.7952 -354.6234 3.3097 -19.8557 -15.1933 0 -660.2870731 4.123E-9 1.862E-5 -8.8455807,3.6996014,5.1459793,0.8042461,3.5179922,-0.1388745 C01 [X(C15H24O1)] 1.4638982 -0.0699984 -0.5400201 @ -0.000033041 0.000012844 0.000021979 0.000015965 0.000033009 0.000006105 -0.000054003 -0.000061008 0.000018816 0.000009359 -0.000013778 -0.000018686 -0.000001818 0.000002095 -0.000003392 -0.000004550 0.000019724 -0.000033084 -0.000001874 -0.000013905 -0.000002139 0.000006761 0.000007305 -0.000015119 0.000002991 -0.000004654 0.000007038 0.000044029 0.000006319 -0.000006245 0.000019620 -0.000005426 0.000001004 -0.000039620 -0.000014380 0.000026667 0.000022385 0.000009229 0.000017335 0.000089471 -0.000013592 -0.000044965 -0.000053363 0.000019005 0.000025731 0.000023875 0.000007330 -0.000006895 0.000017446 -0.000006003 -0.000016420 -0.000008635 -0.000021470 0.000002447 0.000004215 0.000001844 0.000013326 -0.000018067 -0.000008922 0.000003568 -0.000001691 0.000003622 0.000014300 0.000000510 -0.000004953 -0.000015017 -0.000001230 0.000000429 -0.000013664 0.000001521 -0.000014728 0.000004450 -0.000005741 -0.000009971 0.000005323 0.000019171 0.000002175 0.000003426 0.000009007 -0.000004259 -0.000008939 -0.000013880 0.000003536 0.000001785 -0.000008179 -0.000002486 0.000017073 -0.000009761 -0.000006831 -0.000008131 -0.000014550 0.000013954 0.000010733 -0.000000848 0.000006075 0.000000151 -0.000024502 -0.000002431 -0.000010193 0.000019501 0.000016253 0.000007512 -0.000008232 0.000013683 -0.000027258 -0.000003267 0.000002000 -0.000001790 0.000001226 0.000000282 -0.000002440 -0.000000105 0.000016963 -0.000000259 0.000002582 -0.000000369 0.000001943 -0.000002676 0.000011493 0.000023921 196.15989999999994 AuxInfo=1/0/N:16,11,13,7,8,15,5,9,4,10,6,12,3,14,2,1/E:(4,5)/CRV:8.3,10.3,11.3,12.3,14.3,16.1/rA:40O1CCCCC3CCC3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s5s6;s3;s6;s10;s12;s1s12;s14;s15;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000166222 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,11,13,7,8,15,5,9,4,10,6,12,3,14,2,1/E:(4,5)/CRV:8.3,10.3,11.3,12.3,14.3,16.1/rA:40O1CCCCC3CCC3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s5s6;s3;s6;s10;s12;s1s12;s14;s15;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15189.inp" -scrdir="/scratch/" chk=000166222-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 000166222 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000301 0.000069 0.074531 0.025826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.457189e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.7456120595 208 480 208 61 61 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,11,13,7,8,15,5,9,4,10,6,12,3,14,2,1/E:(4,5)/CRV:8.3,10.3,11.3,12.3,14.3,16.1/rA:40O1CCCCC3CCC3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s5s6;s3;s6;s10;s12;s1s12;s14;s15;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.059286 0.000000 4.995940 1.576042 0.000000 6.674930 1.556246 2.553463 0.000000 7.391072 2.584326 3.035923 1.546515 0.000000 5.747099 2.586831 1.542101 2.920417 2.551079 0.000000 7.310471 1.552560 2.541740 2.551104 3.058180 3.154450 0.000000 5.790535 1.548779 2.565989 2.538387 3.934911 3.935716 2.518343 0.000000 6.784395 2.907603 2.537011 2.551538 1.516394 1.362210 3.351524 4.389230 0.000000 3.633822 2.583886 1.519379 3.182199 3.852340 2.463204 3.904453 2.947785 3.393195 0.000000 5.682529 3.943326 2.594748 4.433383 3.951148 1.516738 4.328009 5.153399 2.523053 3.175600 0.000000 2.398799 3.761622 2.601992 4.527381 5.207905 3.497675 4.956637 3.792978 4.601120 1.372022 3.714345 0.000000 2.772156 4.414569 3.186480 5.513524 6.138590 4.082353 5.255297 4.395455 5.375640 2.565318 3.926002 1.517095 0.000000 1.269445 4.964990 3.955849 5.454975 6.166949 4.701146 6.302835 4.810214 5.643311 2.496765 4.860123 1.505373 2.542444 0.000000 2.438197 5.238242 4.481361 5.291521 5.981206 5.057787 6.727080 5.115841 5.678253 2.980600 5.454926 2.642102 3.977871 1.539100 0.000000 2.794295 6.749743 6.012632 6.741416 7.420621 6.545279 8.248894 6.509737 7.130910 4.503443 6.821884 3.973173 5.098427 2.565204 1.539164 0.000000 5.068485 2.178968 1.108644 3.485287 3.946937 2.158217 2.625630 2.879879 3.327226 2.154930 2.701662 2.738065 2.746298 4.231805 5.072848 6.554734 0.000000 7.529812 2.187326 3.517651 1.107940 2.187251 3.965849 2.800268 2.745936 3.481988 4.150785 5.481156 5.447475 6.400906 6.324799 6.087880 7.475013 4.329245 0.000000 6.055291 2.186610 2.797342 1.108295 2.180395 3.236698 3.508035 2.753831 2.975895 2.852604 4.660412 4.141547 5.352781 4.804446 4.405193 5.788575 3.837157 1.773273 0.000000 8.352465 3.013237 3.689615 2.191702 1.111401 3.190161 2.922814 4.368063 2.146778 4.747924 4.495179 6.086606 6.866718 7.151563 7.049675 8.505981 4.414948 2.417285 3.075974 0.000000 7.784872 3.521126 3.917338 2.188347 1.108651 3.334876 4.126597 4.712205 2.161496 4.443199 4.620572 5.780514 6.868075 6.532540 6.094317 7.424307 4.911119 2.623534 2.409086 1.765375 0.000000 7.241814 2.200148 2.831640 3.516887 4.095606 3.649052 1.106672 2.716016 4.154088 4.150649 4.556015 4.955811 4.943357 6.372547 7.021757 8.520343 2.467070 3.783236 4.355883 3.988970 5.179720 0.000000 7.724734 2.215227 2.754548 2.864171 2.770965 2.792883 1.103945 3.498348 2.810929 4.239098 3.844503 5.326933 5.599418 6.703437 7.117178 8.655844 2.855644 3.248235 3.873055 2.444678 3.858762 1.786530 0.000000 8.154200 2.200012 3.516310 2.763110 3.359200 4.105549 1.106583 2.804231 4.041104 4.756712 5.362069 5.852187 6.226338 7.118206 7.413484 8.907080 3.688521 2.555549 3.775707 2.994583 4.309873 1.786884 1.790898 0.000000 6.796417 2.195194 3.533346 2.815091 4.251113 4.766175 2.733712 1.106616 4.998053 4.007813 6.072152 4.882535 5.471796 5.822527 5.999756 7.334613 3.842642 2.564751 3.152548 4.491659 4.966130 2.997064 3.783603 2.561810 0.000000 5.121901 2.211584 2.862935 2.775116 4.233116 4.217955 3.501074 1.105446 4.675213 2.654114 5.398868 3.391645 4.260313 4.116742 4.237181 5.554750 3.354031 3.060060 2.528728 4.874356 4.820976 3.763438 4.381608 3.805190 1.789082 0.000000 5.601155 2.203760 2.789629 3.512734 4.773179 4.277995 2.794044 1.106669 4.984354 3.178180 5.264060 3.688711 3.915378 4.800444 5.408604 6.762412 2.670967 3.784020 3.760549 5.149963 5.641281 2.531563 3.785820 3.215628 1.789284 1.784753 0.000000 7.469632 3.993731 3.531506 3.545972 2.236733 2.121841 4.269532 5.487737 1.100166 4.300174 2.718917 5.406242 6.129045 6.370780 6.358542 7.735815 4.214705 4.388239 3.920343 2.616770 2.523882 5.044959 3.542116 4.914605 6.073041 5.761667 6.061742 0.000000 3.929370 2.843788 2.203919 2.883477 3.566152 2.823744 4.321104 3.198455 3.356068 1.098800 3.724107 2.122638 3.537220 2.668329 2.527575 4.049963 3.099962 3.820517 2.215951 4.587867 3.909206 4.785511 4.643791 5.019950 4.118286 2.663589 3.726875 4.227643 0.000000 6.094981 4.189658 2.912478 4.962312 4.564906 2.175891 4.249937 5.335588 3.228693 3.728375 1.108688 4.114556 3.931347 5.399799 6.208768 7.580563 2.593007 5.934632 5.344873 4.918537 5.377424 4.241077 3.732652 5.319410 6.228431 5.743147 5.252780 3.446248 4.474671 0.000000 6.475925 4.750214 3.545675 4.977557 4.173586 2.180900 5.050610 6.070590 2.657215 4.086325 1.104021 4.661552 4.944930 5.657980 6.090726 7.383427 3.761134 6.002424 5.206135 4.648251 4.672401 5.389458 4.392996 6.012601 6.930985 6.303210 6.275307 2.384623 4.444998 1.789026 0.000000 4.747233 4.358209 2.833977 4.889809 4.624804 2.177906 5.000862 5.338629 3.281423 2.875861 1.107025 3.057017 3.262742 4.035163 4.731706 6.001748 2.915625 5.979734 4.892436 5.326622 5.202225 5.147628 4.701784 6.055552 6.354328 5.396127 5.378889 3.540679 3.461395 1.777220 1.790433 0.000000 3.865234 3.958233 2.778423 5.235560 5.797289 3.691979 4.516634 4.080568 5.019689 2.731557 3.551768 2.189681 1.101361 3.502376 4.820869 6.064826 2.012141 6.087724 5.300002 6.380667 6.653513 4.075131 4.817631 5.521692 5.116154 4.228865 3.494904 5.784386 3.819849 3.307942 4.625639 3.162286 0.000000 2.663094 4.993637 3.996797 6.150140 6.958309 5.075540 5.831442 4.636715 6.335960 3.300814 5.017229 2.163195 1.104609 2.772462 4.249890 5.180395 3.518731 6.934573 5.943089 7.674332 7.688594 5.411842 6.323624 6.716300 5.641592 4.423992 4.004930 7.149363 4.184977 4.968259 6.046646 4.365140 1.795795 0.000000 2.767103 5.294130 3.906076 6.304092 6.738156 4.469638 6.083898 5.438111 5.781248 3.271122 3.941963 2.168224 1.105618 2.828689 4.284326 5.235522 3.474895 7.262034 6.118913 7.485416 7.416134 5.785373 6.279464 7.108410 6.527091 5.288512 4.994827 6.380595 4.162087 3.931928 4.836269 3.091975 1.791994 1.762328 0.000000 3.158032 5.124811 4.283250 4.979718 5.407235 4.529147 6.584387 5.318557 5.007221 2.906243 4.889638 2.890802 4.290987 2.166157 1.108549 2.185718 5.003685 5.856470 4.099899 6.505068 5.414304 6.999019 6.818830 7.296555 6.208387 4.547560 5.732689 5.560123 2.281258 5.773808 5.371266 4.212408 5.019513 4.805536 4.489447 0.000000 3.155409 4.742606 4.313431 4.701785 5.600019 5.074646 6.278684 4.432768 5.572921 2.908071 5.756788 2.898632 4.304837 2.166747 1.108906 2.185187 4.991116 5.359448 3.753706 6.638636 5.703503 6.628762 6.786001 6.835711 5.200452 3.447930 4.844650 6.365976 2.280176 6.489238 6.446861 5.201987 5.014189 4.497086 4.848961 1.769528 0.000000 2.749472 7.367346 6.435833 7.418888 7.948151 6.815123 8.814707 7.257675 7.467628 4.946029 6.853301 4.259918 5.209824 2.826948 2.190887 1.103299 6.901681 8.240148 6.518195 9.038254 7.960544 9.046239 9.129892 9.559143 8.155596 6.376367 7.438909 7.966788 4.614313 7.600797 7.338050 5.929333 6.226448 5.342797 5.110940 2.553276 3.106818 0.000000 2.749023 7.106160 6.456289 7.234294 8.080177 7.190082 8.588299 6.634654 7.858648 4.947515 7.498398 4.266374 5.222869 2.828977 2.191513 1.103263 6.893193 7.893165 6.304998 9.134433 8.159487 8.762620 9.105337 9.211274 7.415370 5.643308 6.777197 8.549525 4.613683 8.159339 8.160265 6.670979 6.223522 5.068478 5.431910 3.107473 2.552143 1.773370 0.000000 3.889531 7.156658 6.563189 6.914334 7.549535 7.001655 8.691910 6.948641 7.398273 5.104608 7.393951 4.811987 6.058837 3.519732 2.186044 1.105044 7.233734 7.571690 5.880245 8.646495 7.395912 9.077397 9.083764 9.267599 7.679113 5.949041 7.344889 7.955756 4.444643 8.240416 7.864784 6.651040 6.968891 6.192185 6.235834 2.518997 2.519715 1.794287 1.794502 0.000000 C15H24O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,11,13,7,8,15,5,9,4,10,6,12,3,14,2,1/E:(4,5)/CRV:8.3,10.3,11.3,12.3,14.3,16.1/rA:40O1CCCCC3CCC3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s5s6;s3;s6;s10;s12;s1s12;s14;s15;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7724201 0.2914253 0.2854857 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= 10440 NPrTT= 51768 LenC2= 9711 LenP2D= 31645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.31D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 207 207 207 207 207 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -659.858712195223 -660.011939699265 -0.153227504042 -660.151635865436 -0.139696166171 -657.202974828407 2.948661037029 -659.934506767398 -2.731531938991 -660.272276722485 -0.337769955087 -660.284164636889 -0.011887914404 -660.285943990244 -0.001779353355 -660.286597327999 -0.000653337755 -660.286601553232 -0.000004225233 -660.286604124223 -0.000002570991 -660.286944723861 -0.000340599638 -660.286945249993 -0.000000526132 -660.286945014554 0.000000235439 -660.286945319449 -0.000000304895 -660.286945331207 -0.000000011758 -660.286945332764 -0.000000001557 -660.286945333076 -0.000000000312 -660.286945333074 0.000000000002 -660.286945333052 0.000000000022 -660.286945333 20 6.566737941705e+02 -3.814943595513e+03 1.357237243950e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813830. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 3.88D+02 1.23D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 1.43D+02 2.94D+00. 120 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 1.90D-01 3.32D-02. 120 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 4.56D-05 5.67D-04. 50 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 2.13D-09 3.10D-06. 3 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 1.65D-13 5.04D-08. 1 vectors produced by pass 6 Test12= 8.97D-15 1.00D-09 XBig12= 2.09D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 534 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.746 13.318 149.747 14.593 8.175 144.459 369.773 54.001 252.908 55.033 33.066 245.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3079.900S 2017-09-10T13:59:55.000+02:00 -18.74314 -9.97665 -9.91704 -9.91633 -9.91586 -9.91236 -9.90964 -9.90187 -9.89947 -9.89552 -9.89463 -9.88825 -9.88530 -9.88205 -9.88159 -9.87825 -0.93678 -0.77973 -0.73421 -0.71274 -0.69571 -0.68422 -0.64208 -0.61779 -0.61117 -0.60806 -0.57371 -0.55184 -0.51874 -0.49563 -0.45672 -0.44476 -0.43222 -0.41814 -0.41026 -0.40732 -0.39683 -0.39177 -0.37818 -0.36608 -0.35935 -0.35703 -0.35347 -0.35105 -0.34231 -0.33234 -0.33218 -0.32203 -0.31940 -0.31816 -0.31256 -0.31004 -0.30543 -0.30087 -0.29186 -0.27774 -0.27032 -0.26670 -0.22383 -0.20596 -0.19100 -0.08474 -0.01187 0.02888 0.06940 0.07656 0.08505 0.09428 0.09663 0.10364 0.11128 0.11825 0.11962 0.12666 0.13005 0.13558 0.13816 0.14352 0.14739 0.15590 0.15674 0.16569 0.16862 0.17428 0.17934 0.18325 0.18548 0.18929 0.19163 0.19722 0.19826 0.19920 0.20416 0.20834 0.21418 0.21896 0.23157 0.23498 0.23661 0.24279 0.25010 0.26025 0.26441 0.27752 0.27987 0.28697 0.29227 0.30549 0.30928 0.32064 0.32469 0.32813 0.33270 0.33829 0.34686 0.37048 0.37437 0.38083 0.38890 0.39159 0.39665 0.40706 0.40819 0.42161 0.42918 0.44125 0.44779 0.46599 0.47690 0.48758 0.49109 0.49375 0.50546 0.51264 0.52756 0.53770 0.54952 0.55491 0.56218 0.57984 0.59559 0.62285 0.62956 0.64352 0.65379 0.67751 0.70541 0.74501 0.76912 0.78388 0.82666 0.85782 0.86694 0.88240 0.89890 0.92380 0.92847 0.94287 0.94973 0.96534 0.97904 1.00046 1.00969 1.04285 1.05510 1.06483 1.07862 1.07961 1.08709 1.08937 1.10410 1.11678 1.12424 1.12835 1.13372 1.15166 1.16776 1.16995 1.18777 1.19106 1.23119 1.25382 1.27076 1.29244 1.31239 1.31816 1.33655 1.35990 1.46350 1.48902 1.50976 1.68536 22.37228 22.46145 22.54677 22.57809 22.60781 22.61708 22.63492 22.64570 22.65837 22.66426 22.67249 22.67599 22.73474 22.73831 22.78691 41.55664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.225027 0.348034 -0.279019 -0.499464 -0.451974 0.410587 -0.768637 -0.759470 -0.394892 -0.269391 -0.837552 0.206392 -0.788976 0.125690 -0.486893 -0.687430 0.199485 0.213301 0.208723 0.221510 0.211729 0.209037 0.240589 0.213920 0.212154 0.227020 0.213822 0.213302 0.259205 0.221278 0.227435 0.241320 0.208578 0.249294 0.243499 0.231030 0.226144 0.229753 0.229542 0.206348 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.225027 0.348034 -0.079534 -0.077439 -0.018734 0.410587 -0.105090 -0.106473 -0.181590 -0.010186 -0.147519 0.206392 -0.087605 0.125690 -0.029718 -0.021787 0.00000 -1.45216510e+00 -4.44237275e-01 -3.65025352e-01 2.09745982e+02 1.33181007e+01 1.49746861e+02 1.45934876e+01 8.17538056e+00 1.44459120e+02 -22.7063 -0.0007 -0.0005 0.0007 7.1069 8.3884 22.8710 42.1968 54.1146 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7167 41.7984 54.1128 66.9120 73.1419 99.0901 107.4833 163.2103 178.7326 183.7288 190.2536 211.7674 226.8222 253.0402 267.6373 272.3870 279.2632 295.3204 334.2996 341.1096 357.2363 397.7226 404.2673 437.8481 469.6557 488.3400 512.2702 575.0123 579.5471 614.2014 639.4721 727.9742 759.3545 790.7115 818.6274 832.5813 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