Gaussian 09 GINC-KIMIK2075 CBGUSER 000272834 EM64L-G09RevD.01 14-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 236.1806999999999 0 1 AuxInfo=1/0/N:13,7,8,16,17,11,12,18,19,4,9,10,5,6,14,15,3,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39OOCCC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s5;s6;s8;s1s9;s2s10;s11;s12;s14s16;s15s17;s4;s4;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s16;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3014.inp" -scrdir="/scratch/" chk=000272834.chk nprocshared=4 mem=3GB #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 000272834 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 19 14 38 15 39 4 5 6 7 8 20 21 9 11 10 12 22 23 24 13 25 26 14 27 15 28 16 29 17 30 31 32 33 18 19 18 34 19 35 36 37 1.375 0.9887 1.3751 0.9885 1.5539 1.5351 1.5312 1.5402 1.5346 1.1078 1.1081 1.4045 1.4017 1.4061 1.401 1.0962 1.0971 1.0963 1.5268 1.1081 1.1092 1.3992 1.0865 1.3984 1.086 1.4017 1.0879 1.4023 1.0871 1.0957 1.0961 1.096 1.4053 1.4057 1.3917 1.0907 1.3913 1.0907 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 4 4 4 5 5 6 3 3 3 8 8 20 3 3 9 3 3 10 3 3 3 22 22 23 4 4 4 13 13 25 5 5 14 6 6 15 5 5 16 6 6 17 8 8 8 31 31 32 1 1 9 2 2 10 11 11 18 12 12 19 14 14 16 15 15 17 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 38 39 5 6 7 6 7 7 8 20 21 20 21 21 9 11 11 10 12 12 22 23 24 23 24 24 13 25 26 25 26 26 14 27 27 15 28 28 16 29 29 17 30 30 31 32 33 32 33 33 9 18 18 10 19 19 18 34 34 19 35 35 16 36 36 17 37 37 112.1257 112.1267 111.4669 107.4513 109.818 109.7307 105.4411 112.993 113.5093 109.2889 109.1767 109.3273 109.2985 105.9641 119.0242 121.6344 119.2844 118.4162 122.2905 119.2786 111.6033 110.888 111.6743 107.187 108.1498 107.1157 111.4466 110.0508 109.9546 109.8055 109.6822 105.7432 118.8026 120.547 120.6497 118.831 120.3533 120.8138 120.7057 120.5077 118.7847 120.6664 120.6388 118.694 111.8062 111.0398 111.6549 107.3761 107.4575 107.2684 122.1902 115.1749 122.635 122.2469 115.1492 122.6038 120.9957 119.449 119.5552 121.0392 119.4155 119.5453 117.5699 120.0392 122.3906 117.5806 120.0209 122.3984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 39 39 5 5 5 6 6 6 7 7 7 4 4 6 6 7 7 4 4 5 5 7 7 4 4 4 5 5 5 6 6 6 3 3 3 20 20 20 21 21 21 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 4 25 25 25 26 26 26 5 5 27 27 6 6 28 28 5 5 29 29 6 6 30 30 1 1 9 9 2 2 10 10 11 11 34 34 12 12 35 35 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 6 6 6 6 6 6 6 6 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 15 15 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 9 18 10 19 8 20 21 8 20 21 8 20 21 9 11 9 11 9 11 10 12 10 12 10 12 22 23 24 22 23 24 22 23 24 13 25 26 13 25 26 13 25 26 14 27 14 27 16 29 16 29 15 28 15 28 17 30 17 30 31 32 33 31 32 33 31 32 33 1 18 1 18 2 19 2 19 18 34 18 34 19 35 19 35 16 36 16 36 17 37 17 37 14 36 14 36 15 37 15 37 0.4987 -179.4829 0.1833 -179.6881 175.9732 53.6544 -61.8275 55.7155 -66.6033 177.9147 -67.551 170.1302 54.6483 -158.1649 24.6017 -39.2579 143.5087 82.7199 -94.5135 70.7411 -107.8538 -50.6111 130.794 -167.9631 13.4421 176.9186 -63.6559 55.7266 -62.8753 56.5502 175.9327 56.9711 176.3967 -64.2208 175.9333 53.8672 -62.2234 -61.7692 176.1648 60.0742 53.8016 -68.2644 175.645 -178.2311 2.0799 -0.9317 179.3793 178.0827 -1.4183 0.8563 -178.6447 -178.8682 1.634 -0.23 -179.7279 178.7555 -0.8955 0.1724 -179.4786 -60.7702 179.3265 59.6614 61.4374 -58.4659 -178.131 177.2289 57.3256 -62.3395 -179.5644 0.4158 0.1242 -179.8955 -179.7375 0.1243 -0.242 179.6198 -0.2356 179.8399 179.2739 -0.6506 -0.0005 -179.9674 179.6572 -0.3098 -179.821 -0.0167 0.1975 -179.9982 179.9155 -0.1919 0.0446 179.9373 -0.2891 179.9115 179.6353 -0.164 -0.1069 -179.9968 179.86 -0.0299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10925 LenP2D= 35612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.27D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00243 0.00300 0.00327 0.00397 0.00581 0.01336 0.01543 0.01937 0.02023 0.02040 0.02051 0.02054 0.02060 0.02063 0.02065 0.02068 0.02074 0.02076 0.02092 0.02112 0.02121 0.02126 0.02145 0.02148 0.02149 0.03402 0.03619 0.04708 0.04809 0.05196 0.05293 0.05464 0.05505 0.05541 0.05610 0.06740 0.08189 0.08920 0.12074 0.12345 0.14437 0.15351 0.15963 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16019 0.16040 0.16115 0.16348 0.17937 0.21842 0.21992 0.22012 0.22948 0.23423 0.23487 0.23788 0.23904 0.24213 0.24742 0.25025 0.25092 0.28256 0.28866 0.29091 0.29488 0.30475 0.31580 0.32762 0.32852 0.32885 0.33247 0.34017 0.34097 0.34128 0.34153 0.34253 0.34458 0.34736 0.34755 0.35098 0.35232 0.35267 0.35269 0.35274 0.35740 0.40893 0.41413 0.41578 0.41980 0.43946 0.44738 0.45117 0.45219 0.45584 0.45870 0.46498 0.46729 0.49750 0.49901 0.50007 0.50664 RFO step: Lambda=-1.83058133D-07. 1 2 3 0.00146914 0.00000140 0.00000000 0.00000116 0.00000008 0.00000008 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 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 2.66133 1.87002 2.66079 1.87005 2.96869 2.93877 2.92825 2.94513 2.92085 2.09596 2.09556 2.68403 2.67867 2.68439 2.67604 2.08694 2.08683 2.08635 2.91914 2.09321 2.09049 2.66709 2.07665 2.66706 2.07660 2.67714 2.06543 2.67776 2.06625 2.09138 2.08876 2.09117 2.67198 2.67333 2.65980 2.07096 2.65994 2.07088 2.06685 2.06688 1.93225 1.93298 1.94132 1.89234 1.90116 1.91087 1.85716 1.96154 2.02171 1.89979 1.89402 1.89041 1.88986 1.86176 2.06778 2.15070 2.06328 2.06896 2.14918 2.06463 1.94393 1.90811 1.95695 1.87849 1.88993 1.88385 1.94904 1.92388 1.91580 1.90301 1.91101 1.85884 2.10882 2.08173 2.09246 2.10763 2.08195 2.09335 2.10310 2.10487 2.07522 2.10386 2.10092 2.07840 1.94210 1.94189 1.93725 1.88100 1.87883 1.87997 2.13767 2.03610 2.10941 2.13879 2.03520 2.10919 2.11469 2.08706 2.08143 2.11316 2.08807 2.08196 2.06706 2.08421 2.13191 2.06788 2.08337 2.13192 0.01404 -3.12650 0.01858 -3.11870 3.06054 0.92621 -1.09356 0.95853 -1.17579 3.08762 -1.18108 2.96778 0.94800 -2.91566 0.28424 -0.82462 2.37527 1.29930 -1.78399 1.19830 -1.91203 -0.92253 2.25033 -2.98239 0.19047 3.12191 -1.08759 1.00091 -1.06683 1.00685 3.09535 1.02451 3.09820 -1.09649 -3.13956 1.02543 -1.01679 -1.00027 -3.11847 1.12250 1.01234 -1.10586 3.13510 -3.08891 0.07316 -0.00266 -3.12378 3.08455 -0.05847 0.00112 3.14128 -3.10990 0.05611 0.00197 -3.11522 3.10736 -0.03262 -0.00304 3.14016 -1.04849 3.13682 1.04351 1.08176 -1.01612 -3.10943 3.10916 1.01129 -1.08202 -3.13636 0.00414 -0.01537 3.12513 -3.13537 0.00173 -0.01834 3.11876 -0.00102 3.14066 -3.14120 0.00047 0.00045 -3.14133 3.14045 -0.00133 3.13665 -0.00117 -0.00391 3.14146 3.13305 -0.00224 -0.00431 -3.13959 0.00237 3.14008 -3.13930 -0.00160 0.00323 3.13833 -3.13818 -0.00308 -0.00014 -0.00002 -0.00012 -0.00002 -0.00006 0.00000 0.00006 -0.00011 -0.00001 0.00000 0.00002 -0.00003 -0.00004 -0.00006 0.00001 0.00002 0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00004 0.00001 0.00003 0.00004 0.00002 0.00002 0.00000 0.00003 0.00003 0.00002 0.00005 0.00002 -0.00007 0.00000 -0.00005 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00004 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 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0.00002 -0.00008 -0.00004 0.00001 0.00014 -0.00001 -0.00013 0.00005 0.00004 -0.00009 -0.00003 -0.00006 0.00009 -0.00005 0.00003 0.00002 0.00009 -0.00020 0.00011 0.00009 -0.00015 0.00006 0.00023 0.00027 0.00079 0.00072 0.00007 -0.00019 -0.00022 0.00033 0.00007 0.00004 0.00024 -0.00002 -0.00005 0.00012 -0.00046 0.00006 -0.00053 0.00010 -0.00049 0.00064 0.00138 0.00080 0.00154 0.00068 0.00142 0.00173 0.00183 0.00167 0.00174 0.00184 0.00167 0.00161 0.00171 0.00155 0.00125 0.00133 0.00136 0.00136 0.00144 0.00147 0.00143 0.00151 0.00154 -0.00044 -0.00003 0.00013 0.00054 0.00041 0.00021 -0.00016 -0.00036 0.00032 0.00060 -0.00039 -0.00010 -0.00033 -0.00048 0.00041 0.00025 0.00169 0.00173 0.00166 0.00145 0.00149 0.00142 0.00149 0.00153 0.00146 0.00012 0.00008 -0.00029 -0.00034 0.00013 0.00021 -0.00016 -0.00008 0.00000 0.00001 0.00020 0.00020 -0.00025 -0.00002 -0.00010 0.00013 -0.00028 0.00001 -0.00024 0.00005 0.00004 -0.00003 -0.00004 -0.00011 0.00020 -0.00010 0.00019 -0.00011 0.00005 0.00013 -0.00017 -0.00010 -0.00032 -0.00006 -0.00029 -0.00006 -0.00022 0.00008 0.00031 -0.00037 -0.00002 0.00001 0.00005 0.00002 -0.00014 -0.00010 0.00002 0.00005 0.00009 0.00010 -0.00009 0.00003 0.00003 -0.00002 0.00006 0.00005 0.00005 0.00012 0.00003 0.00004 0.00000 0.00008 0.00009 0.00003 0.00017 0.00007 -0.00013 0.00001 -0.00007 0.00002 0.00005 0.00004 0.00018 0.00016 -0.00009 -0.00003 0.00007 -0.00020 0.00020 0.00005 -0.00004 -0.00012 0.00011 0.00027 -0.00020 -0.00002 -0.00023 0.00022 0.00004 0.00003 -0.00008 0.00003 0.00009 -0.00002 0.00009 0.00006 -0.00006 -0.00017 0.00009 -0.00023 0.00011 0.00005 0.00000 -0.00002 0.00003 0.00005 -0.00009 0.00002 0.00007 -0.00010 -0.00001 0.00010 -0.00010 0.00000 0.00001 -0.00001 0.00006 0.00005 0.00006 -0.00012 -0.00004 -0.00003 0.00018 -0.00007 -0.00011 0.00007 0.00001 -0.00008 -0.00003 -0.00009 0.00012 -0.00005 0.00000 0.00005 0.00007 -0.00022 0.00015 0.00008 -0.00017 0.00010 0.00023 0.00031 0.00088 0.00081 0.00012 -0.00011 -0.00009 0.00044 0.00020 0.00023 0.00035 0.00012 0.00015 0.00023 -0.00043 0.00001 -0.00065 0.00008 -0.00059 0.00071 0.00146 0.00096 0.00170 0.00081 0.00156 0.00161 0.00172 0.00156 0.00165 0.00176 0.00160 0.00157 0.00168 0.00151 0.00153 0.00157 0.00166 0.00156 0.00160 0.00169 0.00157 0.00161 0.00170 -0.00052 -0.00027 0.00012 0.00037 0.00051 0.00044 -0.00014 -0.00021 0.00033 0.00051 -0.00038 -0.00020 -0.00036 -0.00046 0.00039 0.00028 0.00190 0.00197 0.00193 0.00169 0.00177 0.00172 0.00170 0.00178 0.00173 0.00011 0.00003 -0.00014 -0.00022 0.00012 0.00020 -0.00005 0.00002 0.00001 -0.00002 0.00008 0.00005 -0.00021 -0.00003 -0.00011 0.00008 -0.00023 0.00007 -0.00016 0.00014 0.00006 0.00001 -0.00001 -0.00005 0.00013 -0.00017 0.00017 -0.00014 0.00002 0.00006 -0.00017 -0.00013 2.66101 1.86996 2.66050 1.86999 2.96847 2.93885 2.92855 2.94475 2.92083 2.09597 2.09561 2.68405 2.67852 2.68429 2.67605 2.08699 2.08692 2.08645 2.91905 2.09324 2.09052 2.66707 2.07671 2.66711 2.07665 2.67727 2.06546 2.67780 2.06625 2.09145 2.08885 2.09120 2.67215 2.67340 2.65967 2.07097 2.65987 2.07090 2.06690 2.06693 1.93242 1.93313 1.94123 1.89231 1.90123 1.91068 1.85736 1.96159 2.02167 1.89967 1.89412 1.89068 1.88967 1.86174 2.06755 2.15093 2.06332 2.06900 2.14910 2.06466 1.94402 1.90809 1.95704 1.87854 1.88987 1.88368 1.94913 1.92365 1.91592 1.90306 1.91101 1.85883 2.10885 2.08178 2.09237 2.10765 2.08202 2.09325 2.10309 2.10497 2.07512 2.10387 2.10093 2.07839 1.94215 1.94195 1.93732 1.88088 1.87879 1.87994 2.13785 2.03604 2.10930 2.13886 2.03521 2.10911 2.11466 2.08697 2.08156 2.11311 2.08807 2.08200 2.06714 2.08399 2.13205 2.06796 2.08320 2.13201 0.01427 -3.12620 0.01946 -3.11789 3.06066 0.92610 -1.09365 0.95897 -1.17559 3.08785 -1.18073 2.96790 0.94815 -2.91543 0.28380 -0.82461 2.37462 1.29938 -1.78458 1.19901 -1.91057 -0.92157 2.25203 -2.98158 0.19202 3.12352 -1.08587 1.00247 -1.06518 1.00861 3.09695 1.02608 3.09988 -1.09498 -3.13803 1.02700 -1.01513 -0.99872 -3.11687 1.12418 1.01391 -1.10425 3.13681 -3.08943 0.07289 -0.00255 -3.12341 3.08506 -0.05803 0.00098 3.14107 -3.10957 0.05661 0.00159 -3.11542 3.10701 -0.03308 -0.00265 3.14045 -1.04659 3.13879 1.04544 1.08345 -1.01435 -3.10770 3.11086 1.01306 -1.08029 -3.13625 0.00417 -0.01552 3.12491 -3.13524 0.00193 -0.01840 3.11878 -0.00100 3.14064 -3.14112 0.00052 0.00023 -3.14135 3.14034 -0.00125 3.13642 -0.00110 -0.00407 -3.14159 3.13311 -0.00222 -0.00432 -3.13965 0.00251 3.13991 -3.13914 -0.00174 0.00325 3.13839 -3.13835 -0.00321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000022 0.006288 0.001469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.971828e-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 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 19 14 38 15 39 4 5 6 7 8 20 21 9 11 10 12 22 23 24 13 25 26 14 27 15 28 16 29 17 30 31 32 33 18 19 18 34 19 35 36 37 1.4083 0.9896 1.408 0.9896 1.571 1.5551 1.5496 1.5585 1.5456 1.1091 1.1089 1.4203 1.4175 1.4205 1.4161 1.1044 1.1043 1.104 1.5447 1.1077 1.1062 1.4114 1.0989 1.4113 1.0989 1.4167 1.093 1.417 1.0934 1.1067 1.1053 1.1066 1.414 1.4147 1.4075 1.0959 1.4076 1.0959 1.0937 1.0937 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 14 15 4 4 4 5 5 6 3 3 3 8 8 20 3 3 9 3 3 10 3 3 3 22 22 23 4 4 4 13 13 25 5 5 14 6 6 15 5 5 16 6 6 17 8 8 8 31 31 32 1 1 9 2 2 10 11 11 18 12 12 19 14 14 16 15 15 17 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 38 39 5 6 7 6 7 7 8 20 21 20 21 21 9 11 11 10 12 12 22 23 24 23 24 24 13 25 26 25 26 26 14 27 27 15 28 28 16 29 29 17 30 30 31 32 33 32 33 33 9 18 18 10 19 19 18 34 34 19 35 35 16 36 36 17 37 37 110.7095 110.7514 111.2297 108.4231 108.9286 109.4849 106.4073 112.3882 115.8357 108.8497 108.5191 108.3124 108.2812 106.6712 118.4751 123.2262 118.2174 118.5429 123.139 118.2947 111.3788 109.3268 112.1248 107.6294 108.2849 107.9364 111.672 110.2304 109.7675 109.0345 109.4929 106.5039 120.8263 119.2742 119.8891 120.7584 119.2868 119.94 120.4987 120.5999 118.9013 120.5424 120.374 119.0835 111.274 111.2624 110.9964 107.7731 107.6489 107.7143 122.4797 116.6601 120.8602 122.5435 116.6085 120.8476 121.1628 119.5798 119.2574 121.0754 119.6373 119.2873 118.4341 119.4164 122.1492 118.4809 119.3683 122.1497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 39 39 5 5 5 6 6 6 7 7 7 4 4 6 6 7 7 4 4 5 5 7 7 4 4 4 5 5 5 6 6 6 3 3 3 20 20 20 21 21 21 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 4 25 25 25 26 26 26 5 5 27 27 6 6 28 28 5 5 29 29 6 6 30 30 1 1 9 9 2 2 10 10 11 11 34 34 12 12 35 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 6 6 6 6 6 6 6 6 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 14 14 15 15 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 9 18 10 19 8 20 21 8 20 21 8 20 21 9 11 9 11 9 11 10 12 10 12 10 12 22 23 24 22 23 24 22 23 24 13 25 26 13 25 26 13 25 26 14 27 14 27 16 29 16 29 15 28 15 28 17 30 17 30 31 32 33 31 32 33 31 32 33 1 18 1 18 2 19 2 19 18 34 18 34 19 35 19 35 16 36 16 36 17 37 17 37 14 36 14 36 15 37 15 0.8043 -179.1355 1.0644 -178.6884 175.3559 53.0682 -62.6565 54.9199 -67.3678 176.9075 -67.671 170.0412 54.3166 -167.055 16.2855 -47.2475 136.093 74.4445 -102.215 68.6576 -109.5512 -52.857 128.9342 -170.8782 10.9131 178.8724 -62.3142 57.3479 -61.1251 57.6883 177.3504 58.7003 177.5137 -62.8242 -179.8834 58.753 -58.2578 -57.3114 -178.675 64.3142 58.0025 -63.361 179.6282 -176.9816 4.1918 -0.1526 -178.9792 176.7317 -3.3504 0.064 179.982 -178.1839 3.2146 0.1127 -178.4888 178.0388 -1.8688 -0.1742 179.9182 -60.0741 179.7267 59.7889 61.98 -58.2192 -178.157 178.1417 57.9425 -61.9953 -179.7002 0.2372 -0.8808 179.0566 -179.6434 0.0992 -1.051 178.6917 -0.0584 179.9464 -179.9778 0.027 0.0255 -179.9848 179.9343 -0.076 179.7166 -0.0669 -0.2243 -180.0078 179.5105 -0.1281 -0.2468 -179.8854 0.1359 179.9131 -179.8689 -0.0917 0.1851 179.8131 -179.8046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:13,7,8,16,17,11,12,18,19,4,9,10,5,6,14,15,3,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39OOCCC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s5;s6;s8;s1s9;s2s10;s11;s12;s14s16;s15s17;s4;s4;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s16;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.201957 0.000000 4.962468 4.952627 0.000000 6.198719 5.343584 1.553899 0.000000 3.690530 5.194539 1.535076 2.552835 0.000000 5.119334 3.692163 1.531169 2.487198 2.507582 0.000000 5.438582 6.230033 1.540186 2.531717 2.446959 2.561061 0.000000 7.488859 5.639577 2.583038 1.534613 3.933577 2.947889 3.122357 0.000000 2.428650 5.029774 2.533985 3.828013 1.404477 2.883748 3.185752 5.072747 0.000000 5.043082 2.428703 2.523987 3.102660 2.956291 1.406059 3.849644 3.661774 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1.17429 0.81402 0.74390 0.55520 0.90073 0.92079 0.82984 0.06368 0.22899 0.22639 1.17429 0.81402 0.74456 0.55884 0.85222 0.87520 0.92332 0.13800 0.14939 0.22608 1.17422 0.81432 0.72495 0.68421 0.91922 0.89316 0.90763 0.22155 0.17492 0.20356 1.17443 0.81391 0.77695 0.30399 0.92303 0.78008 0.84462 -0.01926 -0.00171 0.10099 1.17443 0.81392 0.77666 0.30824 0.88827 0.85189 0.80812 0.05551 0.07048 -0.04234 1.17439 0.81406 0.75393 0.52143 0.90517 0.90773 0.80689 0.06296 0.04513 0.22143 1.17439 0.81407 0.75410 0.52152 0.84322 0.85866 0.91811 0.17191 0.07866 0.07571 1.17430 0.81408 0.74798 0.55416 0.91698 0.90280 0.82828 0.17410 0.08504 0.20450 1.17430 0.81409 0.74785 0.55645 0.86005 0.89001 0.89787 0.19782 0.18852 0.07147 0.51512 0.27428 0.51641 0.30019 0.51495 0.24978 0.51434 0.24394 0.51704 0.27179 0.51594 0.29221 0.51264 0.25800 0.51706 0.21972 0.51765 0.22211 0.52108 0.24304 0.52132 0.22824 0.51533 0.27364 0.51505 0.26292 0.51499 0.27156 0.51932 0.25445 0.51917 0.25412 0.51438 0.22757 0.51427 0.22766 0.48415 0.16052 0.48417 0.16030 0.5120 0.9879 -0.2729 1.1456 -124.1738 -112.0324 -105.9734 -0.4182 -4.2531 3.8295 -10.1139 2.0275 8.0865 -0.4182 -4.2531 3.8295 1.8253 -29.7444 17.1155 -18.2388 10.2766 -3.5647 0.4865 -22.3060 -12.2020 -2.8559 -3902.8757 -2506.8396 -802.0058 -165.1141 -29.6638 -21.6024 66.8846 117.2632 -23.1421 -1083.0277 -759.7382 -549.5391 84.8546 11.3499 -13.1758 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 0 236.1806999999999 AuxInfo=1/0/N:13,7,8,16,17,11,12,18,19,4,9,10,5,6,14,15,3,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39OOCCC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s5;s6;s8;s1s9;s2s10;s11;s12;s14s16;s15s17;s4;s4;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s16;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.574577 0.000000 5.028524 5.025625 0.000000 6.320402 5.405709 1.570963 0.000000 3.765720 5.273087 1.555131 2.579855 0.000000 5.225147 3.765531 1.549561 2.531344 2.535187 0.000000 5.417226 6.326852 1.558495 2.546618 2.493296 2.582572 0.000000 7.636876 5.710106 2.640698 1.545647 3.992445 3.036765 3.180149 0.000000 2.471847 5.282684 2.557726 3.887568 1.420326 2.962191 3.152009 5.169240 0.000000 5.292226 2.472338 2.553925 3.138356 3.007235 1.420518 3.892019 3.709344 3.323955 0.000000 4.221504 6.067907 2.616002 2.937855 1.417489 3.761788 3.474990 4.482211 2.435251 3.987780 0.000000 5.912560 4.220889 2.608760 3.572637 3.717489 1.416097 2.938979 3.591187 3.867991 2.435204 5.037378 0.000000 8.863943 6.570910 3.995453 2.557094 5.132287 4.461363 4.560165 1.544744 6.429071 4.863625 5.275402 5.077088 0.000000 1.408315 6.071841 3.869081 5.035189 2.462465 4.321934 4.401403 6.427960 1.411363 4.446827 2.814023 5.236402 7.577516 0.000000 6.024902 1.408029 3.864464 4.415249 4.348597 2.461790 5.040503 4.674490 4.406562 1.411348 5.353331 2.813756 5.754786 5.430640 0.000000 3.688949 6.765593 3.909590 4.350183 2.460610 4.904587 4.638541 5.895612 2.808210 4.962910 1.416684 6.149633 6.635121 2.423951 6.222784 0.000000 6.576925 3.689189 3.903600 4.734999 4.868043 2.460219 4.353532 4.583196 4.831432 2.809689 6.175271 1.417008 5.936892 6.094479 2.425217 7.204621 0.000000 2.401996 6.783009 4.417538 5.239234 2.864482 5.149608 5.034092 6.751210 2.457330 5.172705 2.460027 6.251314 7.682451 1.413952 6.273734 1.407506 7.188797 0.000000 6.642524 2.401690 4.411536 5.094923 5.141347 2.863214 5.243663 5.062144 5.074452 2.457783 6.324986 2.459316 6.251040 6.195592 1.414663 7.253727 1.407581 7.215642 0.000000 6.344377 4.880854 2.196359 1.109132 2.754415 2.815511 3.500264 2.167135 4.040193 2.885368 2.851002 4.049863 2.758812 5.043321 4.133433 4.159410 5.014746 5.109332 5.066393 0.000000 6.551028 6.438292 2.191865 1.108921 2.826383 3.489445 2.714652 2.166572 4.213787 4.153423 2.774156 4.485757 2.763820 5.202617 5.479283 4.131659 5.737376 5.186371 6.170036 1.779205 0.000000 4.851902 6.462477 2.214349 3.525019 2.750088 2.844011 1.104362 4.175874 2.876051 4.144284 3.900004 2.929636 5.614920 4.066294 5.156962 4.842388 4.250469 4.928608 5.217335 4.368990 3.750135 0.000000 5.609487 7.186566 2.188054 2.788812 2.689680 3.527469 1.104304 3.576553 3.485342 4.717478 3.261484 4.034060 4.720565 4.512344 5.967884 4.343275 5.449925 4.886572 6.289790 3.742372 2.495888 1.782641 0.000000 6.439875 6.605674 2.223491 2.789995 3.484977 2.887383 1.104048 2.840678 4.170131 4.264926 4.433366 2.857150 4.217474 5.468636 5.262297 5.673126 4.210890 6.125136 5.256784 3.843079 3.027264 1.789863 1.785874 0.000000 7.887692 6.465093 2.895538 2.190900 4.344614 3.388141 2.851229 1.107679 5.431000 4.366346 4.943812 3.610709 2.174691 6.731761 5.295997 6.350288 4.697035 7.140307 5.450105 3.092354 2.527875 3.826900 3.215993 2.190203 0.000000 7.702656 4.911011 2.883932 2.183884 4.285649 2.672070 3.590766 1.106239 5.282966 3.173311 4.978955 3.033839 2.179553 6.596202 3.878110 6.360099 3.765511 7.073888 4.148521 2.527312 3.086576 4.417228 4.242958 3.208783 1.773955 0.000000 2.725466 5.007670 2.731145 4.238986 2.179767 2.663978 3.129798 5.286138 1.098913 3.159550 3.432053 3.214917 6.682359 2.178375 4.009672 3.906999 4.055692 3.449450 4.412240 4.500059 4.732791 2.592412 3.733034 4.001819 5.446340 5.228961 0.000000 5.112506 2.727419 2.729130 3.055508 2.755409 2.180057 4.242721 3.922353 3.233078 1.098891 3.391603 3.431614 4.862769 4.140406 2.178892 4.266934 3.908377 4.602899 3.450289 2.478406 3.942569 4.595687 4.867893 4.769606 4.728807 3.592653 3.413711 0.000000 5.313696 6.425242 2.849572 2.561334 2.186587 4.108789 3.702640 4.043746 3.435756 4.342631 1.092976 5.399281 4.563884 3.906680 5.731016 2.167552 6.568129 3.437639 6.725052 2.407347 2.135086 4.378559 3.359218 4.494615 4.569056 4.697323 4.348985 3.702524 0.000000 6.235096 5.313650 2.838490 3.820174 4.037109 2.183284 2.554419 3.717286 4.201912 3.434529 5.350553 1.093411 5.231146 5.575132 3.906937 6.483507 2.170186 6.596157 3.438939 4.538089 4.557527 2.441670 3.635203 2.224441 3.404766 3.359569 3.531957 4.346546 5.680824 0.000000 9.054206 7.460865 4.307606 2.825683 5.289917 5.091015 4.682899 2.202636 6.657747 5.595820 5.217016 5.775929 1.106708 7.715770 6.625194 6.522617 6.779458 7.673425 7.170363 3.125787 2.574937 5.782910 4.582000 4.402205 2.543652 3.108389 7.030304 5.488833 4.372664 5.810328 0.000000 9.788450 7.048605 4.830273 3.523578 6.093128 5.102721 5.247662 2.201442 7.332069 5.528656 6.339769 5.475148 1.105324 8.541739 6.236668 7.714665 6.190210 8.725325 6.550935 3.776049 3.781813 6.264529 5.480440 4.705326 2.518501 2.523129 7.476303 5.665617 5.658273 5.560573 1.786994 0.000000 8.894115 6.153355 4.300139 2.819133 5.242135 4.642472 5.170391 2.199044 6.538044 4.717854 5.251209 5.432034 1.106599 7.598489 5.549566 6.533201 6.166741 7.612597 6.232018 2.562292 3.127677 6.193168 5.358543 4.991905 3.102869 2.545780 6.863516 4.539674 4.507495 5.784324 1.786609 1.786236 0.000000 4.565125 7.549878 4.790312 4.964619 3.448893 5.853930 5.503226 6.489678 3.904105 5.846671 2.177335 7.140412 7.020211 3.418051 7.107001 1.095905 8.203722 2.165598 8.206769 4.681826 4.586814 5.799241 5.073023 6.495973 6.983711 7.040332 5.002891 5.048549 2.485901 7.469663 6.786522 8.121576 6.845959 0.000000 7.311039 4.565222 4.784305 5.619408 5.801983 3.448579 4.967416 5.300044 5.691055 3.905542 7.144968 2.178215 6.635388 6.940043 3.419355 8.172372 1.095863 8.102006 2.165955 5.997698 6.578147 4.759197 6.069122 4.668109 5.242200 4.477789 4.819133 5.004213 7.540282 2.490413 7.478259 6.753213 6.960553 9.190074 0.000000 2.601095 7.561499 5.510534 6.307265 3.958001 6.201331 6.079015 7.828696 3.440955 6.147165 3.461909 7.275889 8.715527 2.171320 7.168378 2.194463 8.156481 1.093732 8.125196 6.130489 6.208976 5.910973 5.880839 7.177283 8.223341 8.153929 4.341130 5.539281 4.352218 7.623123 8.670762 9.771724 8.605977 2.525294 9.054225 0.000000 7.400887 2.599744 5.504627 6.142336 6.192217 3.956736 6.312230 6.020002 6.041909 3.441061 7.355265 3.461522 7.122045 7.080754 2.171450 8.227958 2.194548 8.123978 1.093746 6.057484 7.229263 6.240079 7.369320 6.280104 6.408488 5.040514 5.338641 4.341679 7.763272 4.354517 8.091865 7.329398 7.050660 9.171845 2.525861 8.982600 0.000000 0.989574 6.282724 4.970848 6.387949 3.942262 4.941856 5.272090 7.576098 2.530117 5.074336 4.687467 5.420195 8.901951 1.987025 5.658300 4.406977 5.971381 3.243081 6.094643 6.489138 6.734431 4.574985 5.624775 6.212344 7.765043 7.537832 2.358080 5.095253 5.769915 5.722054 9.177133 9.757043 8.986163 5.367217 6.616119 3.573018 6.801823 0.000000 6.350850 0.989589 4.970765 5.231109 5.013197 3.943851 6.396041 5.717034 5.107032 2.531789 5.604965 4.688112 6.463058 5.763007 1.987263 6.208837 4.408246 6.295380 3.243367 4.545230 6.188882 6.605215 7.145343 6.783320 6.571439 5.050131 5.035472 2.361465 5.928133 5.770480 7.278817 7.047971 5.931189 6.904511 5.368184 7.030052 3.571866 6.205539 0.000000 0.4246909 0.2884927 0.2165869 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= 225 226 227 227 227 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10881 LenP2D= 35346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.19D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 226 226 227 227 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -808.775114176625 -808.906063903616 -0.130949726991 -809.151004168114 -0.244940264498 -809.156423191511 -0.005419023397 -809.166480982730 -0.010057791219 -809.167318981214 -0.000837998484 -809.167361460782 -0.000042479568 -809.167368891222 -0.000007430439 -809.167392685026 -0.000023793804 -809.167393070152 -0.000000385126 -809.167393114894 -0.000000044742 -809.167393459689 -0.000000344795 -809.167393471910 -0.000000012220 -809.167393472867 -0.000000000958 -809.167393473019 -0.000000000152 -809.167393473063 -0.000000000044 -809.167393473 16 8.058255750786e+02 -4.727041616513e+03 1.690468115584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.01442481e-01 3.88657173e-01 -1.07359263e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009050565 -0.024738428 -0.006645119 0.001759892 -0.013762409 0.022965168 -0.004229105 -0.000063374 0.001295720 -0.000793058 0.002594309 0.000656875 0.009560056 0.002249802 0.000521330 -0.006676970 0.006417000 -0.003296307 0.002520497 0.002768617 -0.005393078 0.002558802 -0.002783722 -0.001338227 -0.004964930 0.003374992 0.001903998 0.005022560 -0.000676601 -0.004516098 0.000581349 0.007888953 0.002542792 0.000097106 0.002814045 -0.006864348 0.004483600 0.002455977 -0.000566012 -0.002290001 0.002122027 0.001431093 0.001945800 -0.000676320 -0.001631092 -0.006073444 0.007863444 0.005674211 0.006580898 -0.002441333 -0.009672430 -0.000472232 -0.000219263 0.000023814 0.000514457 -0.000315895 -0.000072494 0.000616105 -0.000447873 0.000499633 0.001800879 0.001071737 -0.001372109 -0.001646142 -0.004289535 -0.002872867 -0.003485029 0.003199673 0.002137673 0.003893276 0.001633603 -0.003608015 0.000351888 0.001279542 0.000963801 -0.001450358 0.001489825 0.000323556 0.004116857 -0.004752986 -0.003245462 -0.004721882 0.001237320 0.005968127 0.001225356 0.002614312 0.001649677 -0.001065857 0.002178338 -0.003269600 -0.004648935 0.005352565 -0.001177275 0.006053068 0.002033054 -0.001324256 -0.000490415 -0.002194364 0.006510255 -0.002254100 0.002210522 0.002002236 0.002222441 -0.001061406 -0.002803137 -0.003990714 -0.002610286 0.000890986 0.002482291 -0.003861177 0.001586702 0.000012478 0.000068985 0.000032648 -0.000095920 -0.000023668 0.000087630 0.024738428 0.004823749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -809.174814798208 -809.174958258489 -0.000143460282 -809.174956635699 0.000001622790 -809.174958821046 -0.000002185346 -809.175113739595 -0.000154918550 -809.175114140522 -0.000000400926 -809.175113997485 0.000000143037 -809.175114275062 -0.000000277577 -809.175114287639 -0.000000012577 -809.175114287798 -0.000000000159 -809.175114287861 -0.000000000063 -809.175114287846 0.000000000015 -809.175114288 12 8.049681390067e+02 -4.687829781312e+03 1.671354136160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791880 -18.790401 -9.967851 -9.966206 -9.928424 -9.917545 -9.917375 -9.908681 -9.907266 -9.904547 -9.903148 -9.902880 -9.901328 -9.898893 -9.898104 -9.894344 -9.888557 -9.887352 -9.881304 -0.968961 -0.967417 -0.790620 -0.771956 -0.740270 -0.696028 -0.675546 -0.672953 -0.670632 -0.652565 -0.613062 -0.574349 -0.566562 -0.560860 -0.539162 -0.526042 -0.505220 -0.486625 -0.467820 -0.448255 -0.444219 -0.422501 -0.415502 -0.408419 -0.400522 -0.385748 -0.381423 -0.380057 -0.368236 -0.356815 -0.352235 -0.344368 -0.342827 -0.333035 -0.329734 -0.328329 -0.319548 -0.315126 -0.313919 -0.299257 -0.295609 -0.290615 -0.284007 -0.276942 -0.275012 -0.272411 -0.229975 -0.213136 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2.651244 2.475324 2.472102 2.342878 2.548578 2.937590 2.928351 3.068431 2.807436 2.725888 2.839203 2.950424 2.943286 2.868317 2.822412 2.977166 2.934579 2.747365 2.708753 3.014279 2.632628 3.094386 2.694005 2.771699 2.841843 2.799931 2.854633 2.635891 2.773042 2.739391 2.615563 2.754938 2.572339 2.617899 2.609743 2.734505 2.903799 2.725481 2.724517 2.780633 2.836139 3.170056 2.976019 3.185464 5.092764 5.063749 57.407580 57.404591 57.407538 57.406726 57.410592 57.408891 57.408427 57.394685 57.397268 57.399252 57.384307 57.397557 57.395494 57.402130 57.401083 57.380872 57.384463 105.845582 105.845417 8.049681390067D+02 PT2634.100S 2018-03-14T03:23:56.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.432077 -0.431153 0.102545 -0.406174 0.500950 0.456396 -0.805339 -0.374638 -0.598283 -0.593990 -0.457828 -0.455919 -0.717750 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79188 -18.79040 -9.96785 -9.96621 -9.92842 -9.91754 -9.91738 -9.90868 -9.90727 -9.90455 -9.90315 -9.90288 -9.90133 -9.89889 -9.89810 -9.89434 -9.88856 -9.88735 -9.88130 -0.96896 -0.96742 -0.79062 -0.77196 -0.74027 -0.69603 -0.67555 -0.67295 -0.67063 -0.65256 -0.61306 -0.57435 -0.56656 -0.56086 -0.53916 -0.52604 -0.50522 -0.48663 -0.46782 -0.44825 -0.44422 -0.42250 -0.41550 -0.40842 -0.40052 -0.38575 -0.38142 -0.38006 -0.36824 -0.35681 -0.35223 -0.34437 -0.34283 -0.33303 -0.32973 -0.32833 -0.31955 -0.31513 -0.31392 -0.29926 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13231 0.85944 0.94853 0.90019 1.18561 1.06029 1.20717 0.41681 0.30715 0.42143 1.13231 0.85944 0.94855 0.90016 1.22865 1.22552 0.99893 0.44634 0.46005 0.23858 1.17436 0.81372 0.71683 0.62392 0.84976 0.85992 0.86661 0.01259 0.01455 -0.00834 1.17432 0.81412 0.72240 0.66291 0.87957 0.87737 0.89203 0.08703 0.12567 0.15583 1.17444 0.81383 0.75326 0.43087 0.87269 0.87600 0.81520 -0.08549 -0.17111 0.02469 1.17443 0.81386 0.75263 0.44543 0.82720 0.83766 0.90316 0.04880 -0.01814 -0.25583 1.17425 0.81420 0.72207 0.73432 0.92445 0.91956 0.86240 0.22818 0.25320 0.15631 1.17428 0.81421 0.72096 0.63178 0.86944 0.89331 0.89604 0.11847 0.12158 0.15038 1.17428 0.81401 0.73933 0.56691 0.89104 0.90271 0.85403 0.10079 0.23598 0.28648 1.17428 0.81401 0.73896 0.56670 0.86247 0.86602 0.91972 0.18596 0.16081 0.27803 1.17433 0.81404 0.74419 0.57524 0.89205 0.90231 0.83571 0.06546 0.23605 0.22299 1.17434 0.81404 0.74460 0.57523 0.84268 0.86399 0.92321 0.14446 0.15301 0.21958 1.17426 0.81434 0.72392 0.69213 0.91321 0.88728 0.89841 0.21939 0.17618 0.19866 1.17447 0.81395 0.77388 0.33099 0.90849 0.77181 0.84453 -0.00796 0.02313 0.07980 1.17447 0.81395 0.77384 0.33341 0.87950 0.85075 0.79453 0.06746 0.07273 -0.04448 1.17442 0.81409 0.75362 0.53146 0.89601 0.88376 0.82304 0.05873 0.06551 0.20893 1.17442 0.81411 0.75395 0.53045 0.83609 0.84946 0.91718 0.16880 0.09430 0.06910 1.17434 0.81411 0.74822 0.56428 0.91393 0.88493 0.83127 0.16884 0.09765 0.18487 1.17434 0.81411 0.74799 0.56630 0.85441 0.88060 0.89477 0.19880 0.18986 0.06051 0.51459 0.28482 0.51513 0.29932 0.51217 0.25738 0.51115 0.25340 0.51322 0.27302 0.51547 0.28967 0.51337 0.25831 0.51260 0.24406 0.51276 0.24651 0.51890 0.23421 0.51832 0.23482 0.51098 0.28190 0.51115 0.26920 0.51086 0.27996 0.51636 0.25980 0.51626 0.25942 0.51132 0.23635 0.51125 0.23659 0.48465 0.16109 0.48454 0.16096 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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.438914 -0.438539 0.076094 -0.391248 0.495624 0.470792 -0.788928 -0.390447 -0.565563 -0.566950 -0.462381 -0.455137 -0.697769 0.286912 0.283834 -0.209564 -0.207846 -0.382445 -0.381695 0.200584 0.185550 0.230450 0.235449 0.213760 0.194867 0.228317 0.243340 0.240735 0.246891 0.246868 0.207119 0.219651 0.209178 0.223839 0.224320 0.252330 0.252160 0.354265 0.354498 0.00000 2.02070484e-01 5.14485780e-01 -1.73428221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5136 1.3077 -0.4408 1.4725 -125.2826 -113.4430 -104.7991 -0.4065 -4.9619 5.4073 -10.7744 1.0653 9.7091 -0.4065 -4.9619 5.4073 4.4402 -24.8721 15.9388 -13.4989 10.5311 -1.6719 -3.9739 -21.4374 -15.7144 -2.0004 -4056.2933 -2535.2431 -868.0615 -170.1265 -81.1543 -33.6541 61.4025 83.8590 -22.6385 -1107.9945 -786.1980 -564.6565 84.8810 -3.4591 -10.4756 0 -809.1751143 5.894E-9 5.034E-5 -8.0105032,0.7919922,7.218511,-0.3022435,-3.689035,4.0201624 C01 [X(C17H20O2)] 0.2020705 0.5144858 -0.1734282 @ 0.000061736 0.000102104 0.000035234 -0.000005707 0.000075754 -0.000089380 -0.000007442 0.000122950 -0.000115559 -0.000020232 -0.000050742 0.000002192 -0.000042518 0.000010817 0.000057889 -0.000005072 -0.000102893 0.000055742 0.000006123 -0.000069401 0.000123539 -0.000001463 0.000023465 0.000016627 -0.000001184 0.000076990 0.000036991 0.000038815 0.000055454 -0.000107897 0.000061292 -0.000028764 -0.000055169 0.000010115 0.000034720 0.000004494 -0.000021549 -0.000061667 -0.000020733 -0.000028587 -0.000206359 -0.000091278 0.000011325 -0.000085565 0.000164589 -0.000069646 -0.000085655 0.000005538 0.000015869 -0.000046353 0.000032975 0.000046944 0.000134229 0.000050700 -0.000021602 0.000072727 -0.000107118 -0.000029861 -0.000008807 -0.000002553 0.000000108 0.000026745 -0.000012562 -0.000014611 -0.000014252 -0.000011683 -0.000013978 0.000033477 0.000009169 0.000026081 0.000017532 -0.000018389 -0.000017007 -0.000001705 -0.000017242 0.000004688 -0.000001047 -0.000003774 0.000020518 -0.000031832 -0.000011689 -0.000016595 -0.000003165 0.000029288 -0.000002128 0.000007261 0.000025715 -0.000006059 0.000001440 -0.000006651 -0.000023869 0.000027647 0.000006864 0.000017163 0.000026285 -0.000014687 0.000004140 0.000001801 0.000015837 0.000008600 0.000002383 0.000007873 0.000007040 0.000008473 -0.000008859 -0.000014345 -0.000041487 0.000002451 0.000017952 -0.000013791 0.000015490 -0.000008374 0.000005755 0.000020620 0.000013319 -0.000014524 -0.000024598 236.1806999999999 AuxInfo=1/0/N:13,7,8,16,17,11,12,18,19,4,9,10,5,6,14,15,3,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39OOCCC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s5;s6;s8;s1s9;s2s10;s11;s12;s14s16;s15s17;s4;s4;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s16;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000272834 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:13,7,8,16,17,11,12,18,19,4,9,10,5,6,14,15,3,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39OOCCC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s5;s6;s8;s1s9;s2s10;s11;s12;s14s16;s15s17;s4;s4;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s16;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31614.inp" -scrdir="/scratch/" chk=000272834-Freq.chk nprocshared=4 mem=3GB #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 000272834 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000531 0.000090 0.129748 0.027703 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.341773e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1402.3324214129 230 536 230 69 69 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 39 39 39 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 0 236.1806999999999 AuxInfo=1/0/N:13,7,8,16,17,11,12,18,19,4,9,10,5,6,14,15,3,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39OOCCC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s5;s6;s8;s1s9;s2s10;s11;s12;s14s16;s15s17;s4;s4;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s16;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.574576 0.000000 5.028523 5.025625 0.000000 6.320401 5.405708 1.570963 0.000000 3.765720 5.273087 1.555130 2.579855 0.000000 5.225147 3.765530 1.549562 2.531344 2.535187 0.000000 5.417226 6.326852 1.558495 2.546618 2.493296 2.582573 0.000000 7.636876 5.710106 2.640698 1.545647 3.992444 3.036766 3.180149 0.000000 2.471847 5.282684 2.557726 3.887567 1.420327 2.962192 3.152009 5.169240 0.000000 5.292225 2.472338 2.553926 3.138356 3.007235 1.420518 3.892019 3.709344 3.323956 0.000000 4.221504 6.067907 2.616001 2.937854 1.417489 3.761788 3.474990 4.482211 2.435251 3.987780 0.000000 5.912560 4.220889 2.608760 3.572637 3.717489 1.416098 2.938979 3.591187 3.867991 2.435204 5.037378 0.000000 8.863943 6.570909 3.995453 2.557094 5.132286 4.461363 4.560164 1.544744 6.429071 4.863625 5.275402 5.077087 0.000000 1.408315 6.071840 3.869081 5.035189 2.462466 4.321934 4.401403 6.427960 1.411363 4.446827 2.814023 5.236403 7.577516 0.000000 6.024901 1.408028 3.864465 4.415250 4.348598 2.461790 5.040503 4.674491 4.406563 1.411349 5.353331 2.813757 5.754786 5.430640 0.000000 3.688949 6.765593 3.909590 4.350183 2.460610 4.904587 4.638542 5.895613 2.808210 4.962910 1.416685 6.149634 6.635122 2.423951 6.222784 0.000000 6.576925 3.689189 3.903600 4.734999 4.868042 2.460219 4.353532 4.583196 4.831432 2.809689 6.175271 1.417008 5.936891 6.094479 2.425217 7.204621 0.000000 2.401996 6.783008 4.417538 5.239233 2.864482 5.149608 5.034092 6.751210 2.457330 5.172705 2.460027 6.251314 7.682451 1.413952 6.273734 1.407505 7.188797 0.000000 6.642524 2.401690 4.411537 5.094923 5.141347 2.863214 5.243662 5.062144 5.074452 2.457783 6.324986 2.459316 6.251040 6.195592 1.414664 7.253728 1.407580 7.215642 0.000000 6.344376 4.880853 2.196359 1.109132 2.754414 2.815511 3.500264 2.167134 4.040193 2.885368 2.851002 4.049863 2.758812 5.043321 4.133434 4.159410 5.014746 5.109332 5.066394 0.000000 6.551027 6.438292 2.191864 1.108921 2.826382 3.489444 2.714651 2.166571 4.213786 4.153423 2.774155 4.485757 2.763821 5.202617 5.479283 4.131659 5.737375 5.186371 6.170036 1.779204 0.000000 4.851902 6.462477 2.214350 3.525019 2.750088 2.844011 1.104362 4.175874 2.876052 4.144284 3.900004 2.929636 5.614920 4.066295 5.156963 4.842389 4.250469 4.928609 5.217335 4.368990 3.750134 0.000000 5.609486 7.186566 2.188054 2.788812 2.689680 3.527469 1.104305 3.576553 3.485342 4.717478 3.261484 4.034060 4.720565 4.512344 5.967885 4.343276 5.449925 4.886572 6.289790 3.742372 2.495887 1.782641 0.000000 6.439875 6.605673 2.223491 2.789995 3.484977 2.887383 1.104048 2.840677 4.170131 4.264927 4.433366 2.857149 4.217474 5.468637 5.262297 5.673126 4.210890 6.125136 5.256784 3.843078 3.027263 1.789863 1.785875 0.000000 7.887692 6.465093 2.895538 2.190900 4.344613 3.388141 2.851228 1.107679 5.431000 4.366347 4.943812 3.610709 2.174691 6.731761 5.295998 6.350289 4.697035 7.140307 5.450105 3.092354 2.527875 3.826900 3.215993 2.190202 0.000000 7.702655 4.911011 2.883933 2.183884 4.285649 2.672070 3.590766 1.106240 5.282966 3.173311 4.978955 3.033839 2.179553 6.596203 3.878111 6.360100 3.765511 7.073887 4.148521 2.527311 3.086575 4.417228 4.242959 3.208783 1.773956 0.000000 2.725465 5.007670 2.731145 4.238986 2.179767 2.663979 3.129798 5.286138 1.098913 3.159550 3.432053 3.214917 6.682358 2.178375 4.009673 3.906999 4.055692 3.449450 4.412240 4.500059 4.732790 2.592412 3.733033 4.001818 5.446340 5.228961 0.000000 5.112506 2.727418 2.729130 3.055507 2.755409 2.180057 4.242721 3.922352 3.233079 1.098891 3.391603 3.431613 4.862768 4.140406 2.178892 4.266934 3.908377 4.602898 3.450289 2.478405 3.942569 4.595687 4.867893 4.769606 4.728807 3.592652 3.413711 0.000000 5.313696 6.425241 2.849571 2.561333 2.186587 4.108788 3.702639 4.043745 3.435756 4.342630 1.092976 5.399280 4.563883 3.906681 5.731016 2.167552 6.568129 3.437639 6.725052 2.407347 2.135086 4.378558 3.359218 4.494615 4.569055 4.697323 4.348984 3.702524 0.000000 6.235096 5.313650 2.838490 3.820174 4.037109 2.183285 2.554419 3.717286 4.201912 3.434529 5.350553 1.093411 5.231145 5.575133 3.906938 6.483508 2.170187 6.596157 3.438939 4.538089 4.557526 2.441670 3.635203 2.224441 3.404766 3.359569 3.531957 4.346546 5.680824 0.000000 9.054205 7.460865 4.307606 2.825683 5.289917 5.091015 4.682899 2.202637 6.657747 5.595821 5.217015 5.775929 1.106709 7.715770 6.625195 6.522618 6.779458 7.673424 7.170363 3.125787 2.574937 5.782911 4.582000 4.402205 2.543652 3.108389 7.030304 5.488833 4.372664 5.810329 0.000000 9.788450 7.048605 4.830273 3.523578 6.093127 5.102721 5.247661 2.201442 7.332069 5.528656 6.339768 5.475147 1.105324 8.541739 6.236668 7.714665 6.190210 8.725325 6.550934 3.776049 3.781813 6.264529 5.480440 4.705325 2.518502 2.523129 7.476303 5.665616 5.658272 5.560573 1.786995 0.000000 8.894114 6.153354 4.300139 2.819133 5.242134 4.642472 5.170390 2.199044 6.538044 4.717854 5.251209 5.432033 1.106599 7.598489 5.549566 6.533201 6.166740 7.612596 6.232018 2.562292 3.127677 6.193168 5.358544 4.991905 3.102870 2.545780 6.863516 4.539673 4.507494 5.784323 1.786609 1.786236 0.000000 4.565124 7.549877 4.790311 4.964618 3.448892 5.853930 5.503225 6.489677 3.904104 5.846671 2.177335 7.140412 7.020211 3.418050 7.107001 1.095904 8.203721 2.165598 8.206769 4.681826 4.586813 5.799241 5.073023 6.495972 6.983710 7.040331 5.002890 5.048548 2.485901 7.469662 6.786522 8.121576 6.845958 0.000000 7.311039 4.565222 4.784306 5.619408 5.801983 3.448579 4.967416 5.300044 5.691055 3.905542 7.144967 2.178215 6.635388 6.940043 3.419355 8.172372 1.095863 8.102006 2.165955 5.997698 6.578147 4.759196 6.069122 4.668109 5.242200 4.477789 4.819133 5.004213 7.540281 2.490413 7.478259 6.753212 6.960553 9.190074 0.000000 2.601094 7.561498 5.510534 6.307265 3.958002 6.201331 6.079015 7.828696 3.440955 6.147165 3.461909 7.275889 8.715527 2.171320 7.168378 2.194463 8.156481 1.093733 8.125196 6.130489 6.208976 5.910973 5.880839 7.177283 8.223341 8.153929 4.341129 5.539281 4.352219 7.623123 8.670762 9.771724 8.605976 2.525294 9.054225 0.000000 7.400887 2.599743 5.504628 6.142336 6.192217 3.956736 6.312230 6.020002 6.041910 3.441061 7.355265 3.461522 7.122045 7.080754 2.171450 8.227958 2.194548 8.123977 1.093746 6.057484 7.229263 6.240079 7.369320 6.280103 6.408488 5.040514 5.338641 4.341679 7.763272 4.354517 8.091865 7.329398 7.050660 9.171844 2.525861 8.982600 0.000000 0.989574 6.282724 4.970847 6.387949 3.942262 4.941856 5.272090 7.576098 2.530117 5.074336 4.687467 5.420195 8.901951 1.987025 5.658300 4.406977 5.971381 3.243081 6.094644 6.489138 6.734430 4.574985 5.624775 6.212345 7.765043 7.537832 2.358080 5.095253 5.769914 5.722055 9.177133 9.757043 8.986163 5.367216 6.616120 3.573017 6.801823 0.000000 6.350850 0.989590 4.970765 5.231108 5.013196 3.943850 6.396041 5.717034 5.107032 2.531788 5.604964 4.688112 6.463057 5.763007 1.987263 6.208837 4.408246 6.295379 3.243367 4.545230 6.188882 6.605214 7.145342 6.783319 6.571439 5.050130 5.035472 2.361465 5.928133 5.770480 7.278816 7.047970 5.931188 6.904510 5.368184 7.030052 3.571866 6.205539 0.000000 C17H20O2 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 0 236.1806999999999 AuxInfo=1/0/N:13,7,8,16,17,11,12,18,19,4,9,10,5,6,14,15,3,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39OOCCC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s5;s6;s8;s1s9;s2s10;s11;s12;s14s16;s15s17;s4;s4;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s16;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4246909 0.2884928 0.2165870 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= 11935 NPrTT= 60490 LenC2= 10881 LenP2D= 35346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.19D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 227 227 227 227 227 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -808.804213447248 -808.924373111117 -0.120159663868 -809.158597373467 -0.234224262350 -809.165691746874 -0.007094373407 -809.174209102562 -0.008517355688 -809.174968399389 -0.000759296827 -809.174992170498 -0.000023771109 -809.174998682465 -0.000006511967 -809.175015222102 -0.000016539637 -809.175015259088 -0.000000036986 -809.175015502108 -0.000000243020 -809.175015674033 -0.000000171925 -809.175015685938 -0.000000011905 -809.175015686567 -0.000000000629 -809.175015686698 -0.000000000131 -809.175015686675 0.000000000023 -809.175015687 16 8.049687077025e+02 -4.687830624368e+03 1.671354479566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037373. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.19D+02 7.13D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 8.12D+01 1.26D+00. 117 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 3.08D-01 4.45D-02. 117 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 9.00D-05 7.94D-04. 63 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.95D-08 1.28D-05. 6 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.45D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.31D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.91D-15 Solved reduced A of dimension 540 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.152 9.728 191.895 -19.468 -9.405 162.995 333.934 25.087 353.915 -52.224 -23.109 328.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3399.200S 2018-03-14T03:38:23.000+01:00 -18.79188 -18.79040 -9.96785 -9.96620 -9.92841 -9.91753 -9.91737 -9.90867 -9.90726 -9.90454 -9.90314 -9.90287 -9.90132 -9.89888 -9.89810 -9.89435 -9.88856 -9.88735 -9.88131 -0.96896 -0.96742 -0.79061 -0.77194 -0.74026 -0.69603 -0.67554 -0.67295 -0.67063 -0.65257 -0.61306 -0.57435 -0.56656 -0.56086 -0.53916 -0.52604 -0.50521 -0.48661 -0.46782 -0.44825 -0.44421 -0.42250 -0.41550 -0.40842 -0.40052 -0.38575 -0.38142 -0.38006 -0.36824 -0.35681 -0.35223 -0.34437 -0.34283 -0.33304 -0.32973 -0.32833 -0.31955 -0.31512 -0.31392 -0.29926 -0.29561 -0.29061 -0.28401 -0.27694 -0.27501 -0.27241 -0.22997 -0.21313 -0.19800 -0.19602 -0.04300 -0.03833 -0.02957 -0.01986 0.03279 0.03451 0.07350 0.08758 0.09034 0.09186 0.09529 0.10056 0.10854 0.12084 0.12622 0.13377 0.13774 0.14516 0.14746 0.15158 0.15259 0.15689 0.16458 0.17152 0.17646 0.18079 0.18196 0.18527 0.19675 0.20864 0.21368 0.21607 0.21912 0.22536 0.22989 0.23590 0.24645 0.24915 0.25759 0.26513 0.26849 0.27392 0.27509 0.28586 0.29448 0.30216 0.30868 0.31915 0.32438 0.33595 0.34290 0.34836 0.35540 0.35923 0.36164 0.36735 0.37103 0.37640 0.38431 0.39243 0.39505 0.39837 0.40322 0.41397 0.41947 0.42542 0.42909 0.43732 0.43843 0.44359 0.44805 0.45324 0.46145 0.47721 0.48259 0.48630 0.51386 0.52703 0.52961 0.54051 0.54284 0.57597 0.57775 0.59568 0.60165 0.61424 0.62123 0.62958 0.64531 0.65151 0.65687 0.67248 0.69487 0.69552 0.71164 0.71894 0.72210 0.73581 0.75576 0.80447 0.81774 0.84931 0.86173 0.88031 0.91059 0.91800 0.93032 0.94474 0.94842 0.95898 0.96381 0.98005 0.98919 1.00836 1.02730 1.04794 1.05083 1.05403 1.07645 1.08072 1.09083 1.09810 1.10668 1.12315 1.13696 1.16196 1.16527 1.17015 1.19096 1.20275 1.23456 1.26278 1.28746 1.33081 1.35723 1.39900 1.41914 1.48838 1.50501 1.54408 1.71769 1.72792 22.29093 22.38761 22.54121 22.54846 22.55566 22.58278 22.59471 22.62436 22.64508 22.66730 22.67422 22.69530 22.70001 22.70843 22.77128 22.78563 22.79421 41.51948 41.52253 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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.438916 -0.438533 0.076411 -0.391556 0.495806 0.470771 -0.788975 -0.390265 -0.565456 -0.566770 -0.462548 -0.455234 -0.697819 0.286827 0.283785 -0.209504 -0.207813 -0.382420 -0.381780 0.200608 0.185571 0.230450 0.235437 0.213717 0.194824 0.228241 0.243288 0.240716 0.246922 0.246854 0.207130 0.219655 0.209194 0.223809 0.224304 0.252316 0.252181 0.354271 0.354499 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C C C C C C C C C -0.084645 -0.084033 0.076411 -0.005376 0.495806 0.470771 -0.109371 0.032801 -0.322169 -0.326054 -0.215626 -0.208380 -0.061840 0.286827 0.283785 0.014305 0.016491 -0.130104 -0.129599 0.00000 -2.59248139e-01 4.92562103e-01 1.61366297e-01 2.03151646e+02 9.72828427e+00 1.91895005e+02 -1.94681446e+01 -9.40505117e+00 1.62995177e+02 -10.9928 -8.3939 -6.0441 -0.0005 0.0005 0.0010 26.3284 33.3764 44.1875 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5666 33.2451 44.0581 51.3942 71.2055 95.4365 158.3646 185.5281 209.2895 223.4148 224.7556 229.3116 275.7253 280.4408 285.3368 298.8524 305.5566 323.0216 364.3723 376.4925 385.5143 423.3095 442.1671 453.0129 479.5793 517.5801 523.2908 537.5360 597.7976 623.8958 642.0389 680.1497 703.8960 708.3601 740.6427 754.8912 793.7663 798.1601 836.2606 866.6970 868.0027 875.0856 891.3981 894.3026 907.5482 913.2457 950.7101 971.8907 974.2833 985.9388 986.3596 1011.0426 1042.0185 1057.6132 1078.3459 1083.5900 1107.1652 1113.2692 1142.2737 1148.1588 1150.3605 1175.9194 1178.6901 1186.7724 1198.5715 1241.7449 1261.5328 1266.3388 1288.9839 1304.5728 1315.9607 1317.2206 1344.7617 1382.9082 1386.4399 1387.6088 1389.1602 1426.4592 1430.2319 1461.6179 1472.4346 1476.2928 1476.7459 1481.6005 1488.5691 1493.8669 1494.6174 1604.5232 1607.8865 1608.5508 1611.8067 2962.2515 2971.1054 2982.8834 2986.1920 3013.8232 3039.7469 3069.8975 3072.9346 3081.2747 3084.1237 3102.6209 3103.0813 3133.2235 3133.6547 3165.0747 3165.4587 3175.9724 3176.3174 3577.8588 3579.2643 3.3917 3.4478 2.6669 4.9265 3.2440 3.6367 2.4671 4.1625 4.4432 3.7235 1.9265 1.7517 3.0769 2.2586 2.0451 2.4713 3.0771 2.5202 1.1226 1.1270 3.4413 3.7075 3.2608 2.9391 3.3968 7.2118 7.1394 3.5598 4.5620 4.3341 4.7286 5.1530 2.1123 2.0451 1.2631 2.5610 1.4783 1.4905 2.9772 1.5628 1.6031 1.5885 1.4294 1.4934 2.0889 2.2967 1.9720 1.3282 1.3251 6.1065 6.1727 1.8174 1.8314 2.2851 1.7156 1.6798 2.0812 1.6730 1.4830 1.4475 3.0123 1.1377 1.1092 1.8151 1.7982 1.4864 2.4740 1.9289 1.5340 1.2647 1.3419 1.3419 1.5196 6.0562 1.2342 5.9140 1.3047 2.8338 2.8312 1.0913 1.0738 1.0749 1.0442 1.0665 1.0869 2.2898 2.3751 6.1784 6.3737 6.2513 6.4492 1.0579 1.0361 1.0516 1.0443 1.0987 1.1017 1.1016 1.0990 1.0995 1.0996 1.0906 1.0909 1.0875 1.0874 1.0914 1.0916 1.0976 1.0976 1.0659 1.0659 0.0013 0.0022 0.0031 0.0077 0.0097 0.0195 0.0365 0.0844 0.1147 0.1095 0.0573 0.0543 0.1378 0.1047 0.0981 0.1300 0.1693 0.1549 0.0878 0.0941 0.3013 0.3914 0.3756 0.3554 0.4603 1.1383 1.1518 0.6060 0.9605 0.9940 1.1484 1.4045 0.6166 0.6046 0.4082 0.8598 0.5488 0.5595 1.2267 0.6917 0.7116 0.7167 0.6692 0.7037 1.0137 1.1285 1.0501 0.7392 0.7411 3.4974 3.5383 1.0946 1.1716 1.5059 1.1754 1.1621 1.5031 1.2217 1.1401 1.1243 2.3486 0.9269 0.9079 1.5062 1.5220 1.3503 2.3198 1.8225 1.5016 1.2682 1.3692 1.3718 1.6191 6.8239 1.3977 6.7092 1.4834 3.3973 3.4122 1.3736 1.3717 1.3803 1.3417 1.3794 1.4189 3.0107 3.1260 9.3717 9.7085 9.5300 9.8715 5.4692 5.3889 5.5130 5.4866 5.8797 5.9978 6.1167 6.1146 6.1506 6.1624 6.1856 6.1890 6.2899 6.2911 6.4415 6.4443 6.5229 6.5242 8.0396 8.0458 0.3011 0.1322 0.0129 0.1796 0.1130 0.1096 0.0470 0.7197 0.6652 0.5739 0.2687 0.2774 0.1465 0.3619 0.5558 0.1187 0.4289 0.3391 158.7994 100.3625 6.0513 21.7852 5.4764 4.4370 25.1311 1.6592 0.8360 4.9615 0.2273 0.1789 0.6424 0.4558 31.2895 33.7840 4.7638 32.3750 30.1963 23.8467 15.6512 19.3015 3.7706 18.6546 4.0199 6.3359 3.3487 28.3578 21.8753 0.5118 1.7187 3.2175 2.8505 2.0363 6.8136 9.3887 13.6624 24.2732 27.5995 69.8268 163.1668 159.7804 1.4354 0.3941 1.1897 18.5814 16.9519 4.9038 18.6004 10.8198 11.6375 9.9553 4.4950 8.7087 4.8646 3.3617 8.3542 0.9619 12.9855 64.8515 57.2526 2.7452 0.7131 0.8455 16.3074 12.9150 16.9106 22.3090 12.2600 84.4347 51.9567 92.2405 19.5749 18.8946 47.5588 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