Gaussian 09 GINC-KIMIK2026 CBGUSER 000271985 EM64L-G09RevD.01 15-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 216.1479999999999 0 1 AuxInfo=1/0/N:17,16,15,14,13,9,7,8,5,6,12,4,11,10,3,1,2/E:(7,8)(9,10)/CRV:5.2,11.2,13.3,15.1/rA:39OOO1CCCCCCCC3C2C2CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s3s10;s10;s12;s2;s13;s14;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13169.inp" -scrdir="/scratch/" chk=000271985.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271985 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 14 14 14 15 15 15 16 16 16 17 17 17 10 29 11 14 11 5 6 10 18 7 19 20 8 21 22 9 23 24 9 25 26 27 28 11 12 13 15 16 30 31 17 32 33 34 35 36 37 38 39 1.4308 0.9895 1.3648 1.4658 1.2077 1.5396 1.5404 1.5556 1.1193 1.5335 1.1097 1.1055 1.5336 1.1064 1.1097 1.5349 1.106 1.1068 1.5349 1.107 1.106 1.1052 1.1073 1.5595 1.4508 1.2068 1.4416 1.5138 1.1043 1.1052 1.53 1.1162 1.1164 1.0963 1.0976 1.1011 1.0958 1.0975 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 5 5 5 6 6 10 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 1 1 1 4 4 11 2 2 3 2 2 2 16 16 30 13 13 13 17 17 32 14 14 14 34 34 35 15 15 15 37 37 38 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 29 14 6 10 18 10 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 4 11 12 11 12 12 3 10 10 16 30 31 30 31 31 17 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 110.7464 118.1291 110.6765 110.0729 109.5686 110.3121 109.1054 107.0264 111.0323 109.0695 110.2634 110.2293 110.0845 106.0373 111.0032 110.1221 109.2103 109.8196 110.2088 106.369 111.2611 109.6904 109.9047 109.9322 109.8044 106.1176 111.3606 109.8351 109.6656 109.7897 109.919 106.1355 111.0192 110.0852 109.6606 110.0739 109.6627 106.224 106.0316 106.0754 111.0226 112.8624 113.7974 106.8352 123.4835 110.8487 125.657 109.723 108.4966 100.6638 112.7352 113.4143 111.0414 111.81 109.7386 109.6641 109.9549 109.9357 105.5474 111.4932 111.6529 111.13 107.7847 107.3932 107.1641 111.1122 111.513 111.5243 107.6495 107.6837 107.148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 A74 A75 10 12 10 12 12 13 12 13 13 15 13 15 20 20 20 20 -1 -1 -2 -2 179.3973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2196 180.8343 179.8564 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 D103 D104 29 29 29 14 14 11 11 11 6 6 6 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 6 6 6 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 4 4 12 12 1 1 1 4 4 4 11 11 11 2 2 2 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 11 11 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 11 12 3 10 16 30 31 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 1 11 12 1 11 12 1 11 12 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 2 3 2 3 2 3 17 32 33 17 32 33 17 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -174.8246 -54.5933 61.1059 -1.6577 179.4757 -77.8367 45.7263 162.3573 56.1742 -65.4865 178.4601 178.3781 56.7174 -59.336 -64.1863 174.153 58.0996 -56.0483 -177.8827 65.6617 -178.1121 60.0535 -56.4021 64.5881 -57.2462 -173.7018 -64.0557 -179.7662 58.2647 58.3635 -57.347 -179.3161 176.942 61.2315 -60.7376 -56.0982 -177.9529 65.7413 64.882 -56.9727 -173.2785 -178.4878 59.6574 -56.6483 55.909 -65.9308 177.7963 177.9199 56.08 -60.1929 -65.2154 172.9448 56.6719 55.5625 177.7039 -65.7741 177.2766 -60.582 55.94 -66.3353 55.8061 172.328 -55.5097 -177.6576 65.8257 66.3565 -55.7915 -172.3081 -177.25 60.6021 -55.9146 -154.1115 27.0518 -38.4272 142.7362 87.3826 -91.454 -91.6826 145.8842 30.4277 149.1676 26.7344 -88.7221 23.5776 -98.8556 145.6878 -172.6923 -52.0606 67.5319 66.2678 -173.1006 -53.5081 -61.0098 59.6218 179.2143 179.8086 59.7067 -60.0383 -58.0305 -178.1325 62.1226 57.7562 -62.3458 177.9093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 234 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= 10731 NPrTT= 53724 LenC2= 9759 LenP2D= 31269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.79D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00156 0.00369 0.00450 0.00491 0.00494 0.00571 0.00583 0.00606 0.01004 0.01835 0.01856 0.02159 0.02597 0.03284 0.03475 0.03556 0.03678 0.03894 0.03935 0.04115 0.04213 0.04512 0.04742 0.04778 0.04821 0.04866 0.05081 0.05363 0.05506 0.05545 0.05579 0.05593 0.05613 0.05835 0.05875 0.05986 0.06438 0.06699 0.07358 0.08008 0.08027 0.08067 0.08108 0.08115 0.08303 0.08608 0.08842 0.11660 0.11870 0.12022 0.12057 0.12589 0.13775 0.14363 0.14914 0.15696 0.15904 0.15993 0.16001 0.16010 0.16037 0.16175 0.16366 0.17626 0.18289 0.20629 0.20812 0.22900 0.23842 0.25464 0.26325 0.26781 0.27096 0.27616 0.27831 0.28086 0.28884 0.29002 0.29260 0.29936 0.31066 0.31690 0.31917 0.31973 0.32650 0.32728 0.32892 0.32929 0.32950 0.33013 0.33031 0.33073 0.33114 0.33134 0.33140 0.33276 0.33515 0.33958 0.33972 0.34014 0.34097 0.34169 0.37484 0.38254 0.39158 0.40668 0.49345 0.51307 0.89529 1.01176 RFO step: Lambda=-1.36878805D-08. 1 2 0.00083311 0.00000078 0.00000054 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 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 D103 D104 2.78286 1.88487 2.59957 2.83825 2.37437 2.92569 2.92710 2.95800 2.09610 2.92391 2.09159 2.09118 2.92492 2.09515 2.09097 2.92323 2.09279 2.09850 2.92240 2.09824 2.09284 2.09318 2.09679 2.94372 2.79921 2.33242 2.78561 2.89160 2.08638 2.08100 2.93391 2.09384 2.09387 2.08972 2.08561 2.08386 2.08797 2.08548 2.08582 1.86710 2.03782 1.93318 1.93197 1.89875 1.94174 1.89984 1.85603 1.93992 1.89578 1.91598 1.91850 1.92339 1.86871 1.94100 1.92636 1.89458 1.91026 1.91923 1.87107 1.94519 1.91535 1.90968 1.92452 1.90380 1.86341 1.94458 1.90762 1.91602 1.90345 1.92587 1.86444 1.93532 1.92541 1.90534 1.92390 1.90568 1.86673 1.87729 1.86990 1.93417 1.95269 1.96343 1.86481 2.17440 1.97031 2.13798 1.93288 1.88925 1.80039 1.94698 1.96084 1.92709 1.97265 1.90768 1.90393 1.91114 1.91038 1.85430 1.91082 1.93712 1.93589 1.88764 1.88731 1.90375 1.92536 1.93291 1.93358 1.89246 1.89243 1.88583 3.14700 3.15716 3.16350 3.15299 -2.53387 -0.43179 1.59650 0.00449 -3.10418 -1.47933 0.66015 2.70244 0.97424 -1.13859 3.10669 3.13655 1.02373 -1.01418 -1.11328 3.05708 1.01918 -0.97365 -3.09732 1.13997 -3.13036 1.02916 -1.01674 1.11321 -1.01046 -3.05636 -1.07779 -3.12677 1.05701 1.07960 -0.96938 -3.06879 -3.13741 1.09680 -1.00261 -0.97538 -3.11238 1.13163 1.12404 -1.01295 -3.05213 -3.10353 1.04266 -0.99652 0.97330 -1.13153 3.11205 3.10632 1.00149 -1.03811 -1.12581 3.05256 1.01295 0.96600 3.10246 -1.13425 3.09771 -1.04901 0.99746 -1.14446 0.99201 3.03848 -0.96446 -3.10179 1.13559 1.14281 -0.99453 -3.04032 -3.09754 1.04831 -0.99749 -2.93779 0.23594 -0.88438 2.28934 1.27168 -1.83778 -1.46346 2.68305 0.65467 2.71851 0.58185 -1.44654 0.55885 -1.57782 2.67698 -3.05392 -0.97139 1.14790 1.12375 -3.07690 -0.95761 -1.05096 1.03158 -3.13232 3.14036 1.04513 -1.04718 -1.01164 -3.10688 1.08400 1.01454 -1.08069 3.11018 -0.00003 0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00003 0.00001 0.00000 0.00004 0.00002 0.00001 0.00000 -0.00005 0.00001 -0.00004 -0.00001 -0.00006 0.00043 0.00049 0.00041 0.00039 0.00045 0.00036 0.00039 0.00045 0.00036 -0.00002 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00007 0.00001 -0.00008 -0.00005 -0.00002 0.00003 -0.00002 -0.00005 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00020 0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00008 -0.00010 -0.00002 0.00001 0.00005 -0.00002 0.00004 -0.00005 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00007 0.00003 0.00001 -0.00011 0.00003 0.00001 -0.00004 -0.00005 -0.00001 0.00004 0.00004 0.00005 -0.00008 0.00004 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00004 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 0.00008 0.00011 -0.00006 0.00007 -0.00052 -0.00048 -0.00059 0.00011 0.00017 -0.00024 -0.00022 -0.00030 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00005 -0.00006 -0.00005 0.00001 0.00003 0.00003 0.00003 0.00005 0.00005 0.00008 0.00010 0.00010 0.00005 0.00004 0.00016 0.00001 0.00000 0.00012 0.00001 0.00001 0.00012 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00004 -0.00002 -0.00005 -0.00007 -0.00005 -0.00002 -0.00004 -0.00002 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 0.00006 0.00005 0.00005 0.00008 0.00008 0.00007 0.00008 0.00007 0.00007 0.00015 0.00021 0.00018 0.00024 0.00014 0.00020 0.00199 0.00200 0.00195 0.00183 0.00185 0.00180 0.00189 0.00190 0.00185 -0.00007 -0.00004 -0.00008 -0.00005 -0.00002 -0.00007 -0.00001 0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 2.78279 1.88488 2.59949 2.83819 2.37435 2.92572 2.92707 2.95795 2.09608 2.92388 2.09160 2.09118 2.92491 2.09516 2.09098 2.92323 2.09280 2.09851 2.92241 2.09824 2.09285 2.09319 2.09680 2.94391 2.79924 2.33244 2.78562 2.89158 2.08639 2.08100 2.93387 2.09383 2.09388 2.08971 2.08563 2.08388 2.08798 2.08549 2.08583 1.86702 2.03772 1.93315 1.93198 1.89880 1.94172 1.89988 1.85598 1.93994 1.89576 1.91595 1.91851 1.92340 1.86873 1.94102 1.92633 1.89456 1.91025 1.91926 1.87109 1.94519 1.91534 1.90968 1.92453 1.90380 1.86341 1.94461 1.90763 1.91599 1.90345 1.92588 1.86443 1.93533 1.92541 1.90533 1.92390 1.90568 1.86673 1.87732 1.86988 1.93424 1.95272 1.96344 1.86470 2.17444 1.97032 2.13794 1.93284 1.88924 1.80043 1.94702 1.96089 1.92701 1.97269 1.90766 1.90392 1.91116 1.91035 1.85429 1.91083 1.93711 1.93590 1.88766 1.88731 1.90372 1.92533 1.93290 1.93361 1.89247 1.89244 1.88582 3.14708 3.15728 3.16344 3.15306 -2.53439 -0.43227 1.59591 0.00460 -3.10401 -1.47956 0.65993 2.70214 0.97425 -1.13858 3.10671 3.13652 1.02370 -1.01421 -1.11333 3.05703 1.01913 -0.97364 -3.09729 1.14000 -3.13033 1.02921 -1.01668 1.11329 -1.01036 -3.05625 -1.07774 -3.12672 1.05717 1.07960 -0.96938 -3.06867 -3.13740 1.09681 -1.00248 -0.97538 -3.11238 1.13164 1.12404 -1.01296 -3.05213 -3.10351 1.04268 -0.99649 0.97327 -1.13156 3.11203 3.10626 1.00142 -1.03817 -1.12583 3.05252 1.01293 0.96595 3.10241 -1.13430 3.09765 -1.04907 0.99741 -1.14451 0.99195 3.03843 -0.96440 -3.10174 1.13564 1.14289 -0.99445 -3.04025 -3.09746 1.04838 -0.99742 -2.93764 0.23614 -0.88420 2.28958 1.27182 -1.83759 -1.46148 2.68505 0.65661 2.72035 0.58369 -1.44475 0.56074 -1.57591 2.67883 -3.05399 -0.97143 1.14782 1.12370 -3.07692 -0.95768 -1.05097 1.03159 -3.13234 3.14033 1.04510 -1.04721 -1.01166 -3.10689 1.08398 1.01451 -1.08072 3.11015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.005658 0.000833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.985632e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 14 14 14 15 15 15 16 16 16 17 17 17 10 29 11 14 11 5 6 10 18 7 19 20 8 21 22 9 23 24 9 25 26 27 28 11 12 13 15 16 30 31 17 32 33 34 35 36 37 38 39 1.4726 0.9974 1.3756 1.5019 1.2565 1.5482 1.549 1.5653 1.1092 1.5473 1.1068 1.1066 1.5478 1.1087 1.1065 1.5469 1.1075 1.1105 1.5465 1.1103 1.1075 1.1077 1.1096 1.5577 1.4813 1.2343 1.4741 1.5302 1.1041 1.1012 1.5526 1.108 1.108 1.1058 1.1037 1.1027 1.1049 1.1036 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 5 5 5 6 6 10 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 1 1 1 4 4 11 2 2 3 2 2 2 16 16 30 13 13 13 17 17 32 14 14 14 34 34 35 15 15 15 37 37 38 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 29 14 6 10 18 10 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 4 11 12 11 12 12 3 10 10 16 30 31 30 31 31 17 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 106.9767 116.7583 110.7628 110.6939 108.7904 111.2535 108.8528 106.3425 111.1493 108.6201 109.7773 109.9222 110.2024 107.0692 111.2112 110.3723 108.5513 109.4499 109.9639 107.2043 111.4509 109.7416 109.4167 110.267 109.0798 106.7654 111.4164 109.2986 109.7796 109.0598 110.3443 106.8244 110.8858 110.3177 109.168 110.2316 109.1876 106.9555 107.561 107.1375 110.8199 111.881 112.4965 106.8456 124.5842 112.8904 122.4975 110.746 108.246 103.1546 111.5537 112.3477 110.4142 113.0247 109.3022 109.0872 109.5002 109.4566 106.2433 109.4818 110.9888 110.9181 108.1538 108.135 109.077 110.3151 110.7475 110.7861 108.4298 108.4281 108.0498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 A73 A74 10 12 10 12 13 12 13 15 13 20 20 20 -1 -1 -2 180.3099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.8921 181.2554 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 D103 29 29 29 14 14 11 11 11 6 6 6 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 6 6 6 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 4 4 12 12 1 1 1 4 4 4 11 11 11 2 2 2 30 30 30 31 31 31 13 13 13 32 32 32 33 33 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 11 11 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 11 12 3 10 16 30 31 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 1 11 12 1 11 12 1 11 12 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 2 3 2 3 2 3 17 32 33 17 32 33 17 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -145.1803 -24.7397 91.4727 0.2575 -177.8567 -84.7591 37.8237 154.8382 55.8198 -65.2362 178.0005 179.7111 58.6552 -58.1082 -63.786 175.158 58.3947 -55.7861 -177.4633 65.3154 -179.3562 58.9667 -58.2547 63.7822 -57.895 -175.1163 -61.753 -179.1505 60.5622 61.8564 -55.5412 -175.8285 -179.7603 62.8422 -57.4452 -55.8854 -178.326 64.8377 64.4029 -58.0376 -174.8739 -177.8193 59.7402 -57.0961 55.7658 -64.8316 178.3075 177.9788 57.3814 -59.4795 -64.504 174.8985 58.0377 55.3479 177.7581 -64.9877 177.4857 -60.1041 57.1501 -65.5725 56.8378 174.0919 -55.2593 -177.7196 65.0647 65.4782 -56.9821 -174.1978 -177.4758 60.0639 -57.1518 -168.3227 13.5181 -50.6713 131.1695 72.8619 -105.2973 -83.8504 153.7277 37.5096 155.7594 33.3375 -82.8807 32.0197 -90.4023 153.3796 -174.9769 -55.6565 65.7698 64.3861 -176.2934 -54.8671 -60.2154 59.105 -179.4687 179.9296 59.8813 -59.9991 -57.9626 -178.011 62.1086 58.1291 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:17,16,15,14,13,9,7,8,5,6,12,4,11,10,3,1,2/E:(7,8)(9,10)/CRV:5.2,11.2,13.3,15.1/rA:39OOO1CCCCCCCC3C2C2CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s3s10;s10;s12;s2;s13;s14;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.554279 0.000000 2.743045 2.267151 0.000000 2.386695 2.799538 3.671660 0.000000 2.896224 4.277946 4.932819 1.539569 0.000000 2.841000 3.181880 3.873484 1.540399 2.533347 0.000000 4.275860 5.187534 6.171939 2.533097 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85944 0.93806 0.93192 1.15016 1.35290 0.95858 0.38252 0.53072 0.21460 1.13233 0.85932 0.94743 0.88097 1.22772 1.10434 1.11460 0.42939 0.29426 0.25440 1.13244 0.85922 0.97213 0.83504 1.05719 1.18179 1.17553 0.33653 0.34372 0.31143 1.17433 0.81401 0.72364 0.59947 0.84075 0.88500 0.89230 -0.00196 0.00605 0.12275 1.17425 0.81416 0.71894 0.64758 0.88532 0.87446 0.91416 0.11421 0.13726 0.17513 1.17425 0.81416 0.71953 0.65065 0.87112 0.88802 0.91525 0.08529 0.16070 0.18172 1.17428 0.81423 0.72230 0.62491 0.87120 0.89565 0.89669 0.09102 0.14601 0.17829 1.17428 0.81423 0.72244 0.62413 0.88126 0.88412 0.89820 0.11567 0.12295 0.17952 1.17429 0.81427 0.72406 0.61500 0.88887 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0.26451 0.51276 0.25716 0.51291 0.25879 -1.6710 0.0426 -2.0523 2.6469 -97.5760 -92.5444 -103.3587 -4.6321 1.7633 5.1749 0.2504 5.2820 -5.5323 -4.6321 1.7633 5.1749 -4.4030 -14.1225 53.3532 -22.0213 16.5099 10.0409 1.2549 -0.6189 -3.5315 -10.7333 -3472.6394 -2428.9934 -567.7408 87.7676 222.0029 118.3649 -44.8607 191.2481 -85.8965 -943.4627 -693.1719 -540.5818 -14.8790 104.3268 46.5285 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 0 216.1479999999999 AuxInfo=1/0/N:17,16,15,14,13,9,7,8,5,6,12,4,11,10,3,1,2/E:(7,8)(9,10)/CRV:5.2,11.2,13.3,15.1/rA:39OOO1CCCCCCCC3C2C2CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s3s10;s10;s12;s2;s13;s14;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.669319 0.000000 2.704600 2.330930 0.000000 2.451493 2.923118 3.631834 0.000000 2.946344 4.384757 4.912485 1.548207 0.000000 2.958682 3.378262 3.761589 1.548952 2.548813 0.000000 4.357499 5.326244 6.140778 2.553342 1.547266 2.980564 0.000000 4.366502 4.535930 5.267118 2.555346 2.982045 1.547803 2.547584 0.000000 4.670527 5.592642 6.224717 2.993860 2.556867 2.556422 1.546909 1.546468 0.000000 1.472628 2.446628 2.471517 1.565307 2.561227 2.570454 3.940327 3.947542 4.443337 0.000000 2.438674 1.375633 1.256462 2.587319 3.952955 3.023534 5.140412 4.467113 5.378881 1.557749 0.000000 2.431766 2.986312 3.318471 2.533524 3.033195 3.892700 4.463317 5.087592 5.358071 1.481281 2.440932 0.000000 3.508740 3.847314 4.291724 3.623667 3.845280 5.067672 5.198325 6.158506 6.294534 2.715380 3.502755 1.234265 0.000000 4.884123 1.501935 2.781993 4.358855 5.858617 4.521579 6.719779 5.594794 6.829385 3.842936 2.451248 4.331876 5.055489 0.000000 4.889068 5.080592 5.581036 5.021333 5.056205 6.505217 6.299786 7.513282 7.538822 4.189087 4.873712 2.708236 1.474082 6.133164 0.000000 5.426143 2.495075 3.332373 4.789386 6.335380 4.441325 6.982675 5.326548 6.751795 4.577361 3.213800 5.418656 6.312594 1.530169 7.505020 0.000000 5.603870 5.495528 5.740095 6.086735 6.357856 7.464206 7.681461 8.620332 8.816011 4.988733 5.290537 3.602245 2.524602 6.245785 1.552556 7.712203 0.000000 3.388716 2.595963 4.008925 1.109209 2.175682 2.177148 2.813608 2.816673 3.384367 2.158152 2.803473 2.722548 3.628739 3.994837 4.912871 4.516171 5.981646 0.000000 2.557198 4.936555 4.950872 2.171697 1.106821 2.816236 2.187730 3.389914 2.839340 2.769882 4.214881 3.362568 4.202936 6.378237 5.416155 6.799476 6.645898 3.082277 0.000000 3.315319 4.601026 5.254232 2.186532 1.106602 3.508024 2.191159 3.985567 3.516442 2.783325 4.240447 2.667135 3.157929 6.101274 4.183118 6.807485 5.590324 2.497801 1.780070 0.000000 3.347431 2.810334 3.265530 2.196396 3.514447 1.108707 3.984629 2.183520 3.511784 2.811897 2.644768 4.168937 5.357003 3.688244 6.800668 3.396607 7.585708 2.506365 3.829225 4.355726 0.000000 2.570185 4.036201 3.767179 2.171211 2.815914 1.106496 3.389522 2.188496 2.840206 2.776922 3.325545 4.175903 5.375367 5.132195 6.826953 5.015018 7.741253 3.082454 2.630867 3.821451 1.783053 0.000000 4.980427 6.334128 7.032654 3.511473 2.185884 3.985109 1.107459 3.510799 2.192314 4.741492 6.068215 5.094883 5.681317 7.760887 6.635975 8.072674 8.091341 3.821069 2.510778 2.525891 5.032916 4.215538 0.000000 4.993426 5.223413 6.439589 2.832236 2.183938 3.394968 1.110480 2.827106 2.179253 4.267190 5.319906 4.623340 5.244864 6.562017 6.248950 6.868856 7.642993 2.638609 3.100178 2.505429 4.218964 4.072852 1.780202 0.000000 5.000269 4.376745 5.574629 2.832453 3.395098 2.182774 2.825842 1.110339 2.178502 4.272570 4.642471 5.250390 6.232407 5.349993 7.515252 5.093744 8.621170 2.640226 4.072257 4.219682 2.495275 3.099466 3.836720 2.651903 0.000000 4.993465 5.174830 5.692135 3.513540 3.986686 2.186864 3.511532 1.107483 2.192932 4.751098 5.074396 6.012329 7.135786 6.043297 8.526147 5.503384 9.572511 3.824351 4.215988 5.033569 2.514869 2.512347 4.357772 3.838318 1.780789 0.000000 5.777866 6.458406 7.246834 3.997378 3.518401 3.517491 2.193117 2.191626 1.107665 5.497703 6.376813 6.354370 7.233252 7.629859 8.415293 7.457865 9.739087 4.207060 3.851481 4.359441 4.351656 3.852047 2.538190 2.500513 2.499324 2.537407 0.000000 4.504437 6.088182 6.316239 3.406567 2.834052 2.834318 2.179729 2.179596 1.109576 4.635100 5.635400 5.630114 6.602756 7.328367 7.871429 7.219111 9.116850 4.068943 2.666890 3.842063 3.839517 2.668751 2.502559 3.091937 3.091550 2.503669 1.781832 0.000000 0.997428 3.706686 2.134493 3.236515 3.923330 3.565542 5.318721 5.061336 5.533465 2.005304 2.342576 2.853183 3.850214 4.690598 5.167779 5.230514 5.615328 4.069697 3.544294 4.252817 3.690282 3.128089 5.971597 5.917125 5.675904 5.575305 6.636710 5.340742 0.000000 4.919888 2.124414 2.480588 4.922600 6.375962 5.147046 7.405768 6.380462 7.560345 4.073959 2.580584 4.446539 5.082743 1.104063 6.079745 2.191267 5.948586 4.717902 6.767528 6.559336 4.352912 5.582331 8.404651 7.345582 6.262943 6.815061 8.435301 7.950248 4.522769 0.000000 5.672464 2.054580 3.773879 4.854211 6.282793 5.182530 7.050655 6.092972 7.282248 4.467097 3.266325 4.696323 5.226506 1.101216 6.129573 2.198975 6.213377 4.260645 6.939142 6.401486 4.417229 5.925569 8.079960 6.726090 5.667494 6.613638 8.005214 7.903776 5.569256 1.811020 0.000000 5.596311 5.288682 6.200906 5.258209 5.264375 6.777940 6.313532 7.622217 7.627381 4.690235 5.345234 3.253559 2.116691 6.316454 1.108011 7.693195 2.187828 4.934780 5.807364 4.326871 7.069355 7.247083 6.640347 6.076663 7.476113 8.676211 8.406455 8.093310 5.965489 6.402499 6.136217 0.000000 5.117490 5.943748 6.238675 5.433095 5.170619 6.923177 6.395313 7.880377 7.704596 4.666912 5.577016 3.245002 2.113966 7.085015 1.108026 8.400183 2.187276 5.468760 5.385213 4.219236 7.358290 7.131606 6.555481 6.450728 7.978843 8.900923 8.569560 7.937781 5.462958 7.025074 7.153371 1.772634 0.000000 6.444945 3.447701 4.151701 5.888285 7.433841 5.525633 8.060721 6.346358 7.802292 5.622157 4.193212 6.378154 7.193087 2.166320 8.299180 1.105831 8.361042 5.570452 7.902095 7.879069 4.461548 6.074665 9.155384 7.903060 6.060703 6.446716 8.463668 8.278452 6.164896 2.554754 2.537906 8.462834 9.242566 0.000000 5.664115 2.727801 4.000637 4.564673 6.063367 4.100402 6.481265 4.699015 6.165465 4.719084 3.605034 5.613452 6.537061 2.183865 7.755295 1.103657 8.146363 4.164738 6.629819 6.595485 3.074888 4.832277 7.587710 6.271738 4.310537 4.845680 6.754053 6.740823 5.651218 3.108371 2.552767 7.831249 8.627655 1.789255 0.000000 4.966157 2.806729 2.857166 4.691891 6.213565 4.125455 6.920704 5.131347 6.554356 4.396636 3.041344 5.437984 6.444807 2.182276 7.729675 1.102733 7.950015 4.675144 6.508725 6.794273 3.057836 4.479629 7.987146 6.979483 5.123508 5.186251 7.318949 6.862889 4.675883 2.514868 3.111953 8.051712 8.540313 1.788295 1.797117 0.000000 6.643698 6.528021 6.838502 7.071448 7.229870 8.490726 8.493067 9.589926 9.709053 6.045684 6.384944 4.622557 3.469782 7.234323 2.195995 8.724397 1.104909 6.920671 7.529634 6.376220 8.642822 8.782210 8.821922 8.407442 9.555501 10.570481 10.595318 10.026302 6.677286 6.936077 7.111289 2.516767 2.517163 9.334185 9.143496 9.008450 0.000000 5.293361 5.666116 5.451123 6.221333 6.505923 7.504291 7.934769 8.772679 8.979923 4.944922 5.217652 3.689817 2.801990 6.389185 2.200517 7.800267 1.103590 6.296133 6.621020 5.829976 7.620158 7.632142 8.337465 8.040749 8.899574 9.666587 9.965519 9.157005 5.165174 5.950332 6.525490 3.108398 2.547458 8.450548 8.333619 7.898137 1.791569 0.000000 5.759621 4.966838 5.404888 6.067223 6.581135 7.368380 7.868643 8.539013 8.913019 4.965743 4.964983 3.696359 2.803550 5.514914 2.201143 7.024569 1.103769 5.833982 6.971082 5.909200 7.337867 7.739801 8.405344 7.741837 8.447624 9.457580 9.824465 9.292868 5.696070 5.191427 5.379127 2.550012 3.108547 7.580283 7.497303 7.360317 1.791695 1.786355 0.000000 0.4610817 0.3359197 0.2284253 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= 210 210 210 210 210 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 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 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= 10731 NPrTT= 53724 LenC2= 9718 LenP2D= 31050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.02D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -770.840329507292 -770.868102873246 -0.027773365954 -771.168573078249 -0.300470205003 -771.110333384011 0.058239694237 -771.273428108418 -0.163094724406 -771.283811162174 -0.010383053756 -771.284178913828 -0.000367751654 -771.284546741630 -0.000367827802 -771.284567979183 -0.000021237553 -771.284604981219 -0.000037002036 -771.284605363698 -0.000000382478 -771.284605453696 -0.000000089998 -771.284605534744 -0.000000081049 -771.284605556055 -0.000000021311 -771.284605557914 -0.000000001859 -771.284605557988 -0.000000000073 -771.284605557962 0.000000000026 -771.284605558 17 7.681198996576e+02 -4.350685010363e+03 1.535551554049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.57420691e-01 1.67565675e-02 -8.07424627e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013631651 0.004862238 0.026658233 0.006175650 0.012638139 -0.013373548 -0.026859481 -0.029368298 0.055287722 -0.004842136 -0.000582314 -0.004845713 -0.002573931 0.004793818 0.003309801 -0.000934767 -0.004568655 0.004229920 0.003064775 0.006216292 -0.000368870 0.004773053 -0.005500265 -0.000381912 0.005974677 0.000646402 -0.002475655 -0.001270757 -0.014099407 -0.006223931 0.024627914 0.030605748 -0.043763074 0.024252034 -0.024573849 0.000525617 -0.019381404 0.025050963 -0.006102341 -0.006236792 0.000714805 -0.009280379 -0.003986704 0.019824456 -0.005040049 0.004553047 -0.007870310 0.006166660 -0.009743950 -0.001323111 0.001502340 0.002299071 0.000987985 0.006701851 0.000449363 -0.001578933 -0.001802911 -0.001289985 0.000122818 -0.001006986 0.000037031 -0.000466124 -0.000732755 -0.000351805 0.001425006 -0.002316197 0.000517968 0.001376440 0.000226341 -0.000740625 -0.001387219 -0.002034042 -0.001032735 0.001053634 -0.002017083 0.000862125 -0.001174275 0.000311480 0.001590083 0.000075359 -0.001337899 -0.000876784 -0.000029019 0.001769345 -0.002120761 -0.001656514 -0.000986972 -0.000733378 -0.002658379 -0.000793296 -0.003196691 -0.006616176 0.001813966 -0.000571418 -0.001596829 0.004187307 -0.001290132 -0.003530999 -0.002570310 -0.003296121 -0.004410137 -0.002723360 0.002832702 0.001590563 -0.004176650 -0.001518980 0.000384204 0.001753203 -0.003784192 0.004905411 -0.001124660 0.000881761 -0.000951746 0.004334379 0.000110621 -0.003331724 -0.003299572 0.055287722 0.010653938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -771.296639473779 -771.296666676188 -0.000027202409 -771.296746480792 -0.000079804604 -771.296746016720 0.000000464072 -771.296746819960 -0.000000803240 -771.296746941654 -0.000000121694 -771.296746985602 -0.000000043948 -771.296746986824 -0.000000001222 -771.296746986995 -0.000000000170 -771.296746987046 -0.000000000052 -771.296746987 10 7.673307024943e+02 -4.315182405746e+03 1.518229151797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 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 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 -18.817822 -18.774827 -18.753884 -10.037992 -9.988543 -9.966262 -9.923465 -9.907020 -9.901401 -9.899575 -9.898285 -9.892731 -9.882164 -9.879669 -9.879549 -9.879403 -9.874320 -1.022500 -0.948528 -0.922274 -0.751593 -0.725964 -0.717394 -0.694921 -0.658444 -0.654245 -0.628555 -0.594615 -0.571677 -0.539355 -0.530929 -0.507091 -0.487259 -0.477282 -0.466530 -0.429303 -0.427496 -0.422633 -0.407964 -0.405005 -0.401908 -0.382949 -0.374624 -0.371677 -0.362892 -0.355497 -0.352753 -0.338028 -0.331103 -0.326625 -0.320507 -0.318369 -0.317664 -0.306878 -0.291968 -0.286736 -0.285757 -0.268453 -0.263441 -0.258486 -0.251501 -0.246769 -0.231046 -0.219349 -0.213557 -0.058180 0.002120 0.021284 0.039816 0.070050 0.083324 0.089980 0.098781 0.101182 0.110957 0.114309 0.115739 0.126647 0.127416 0.141174 0.143319 0.144895 0.149709 0.156720 0.159406 0.164859 0.165186 0.171501 0.178556 0.181987 0.187791 0.189356 0.194952 0.199434 0.202412 0.203172 0.207357 0.210787 0.216236 0.219659 0.226052 0.230467 0.240505 0.245943 0.248358 0.262308 0.263723 0.272685 0.275663 0.280390 0.281758 0.294652 0.301403 0.304644 0.310714 0.319883 0.323018 0.329213 0.336850 0.351370 0.361348 0.367725 0.387151 0.388080 0.396177 0.406344 0.411048 0.423660 0.431841 0.442714 0.461332 0.473151 0.476586 0.482192 0.490573 0.505663 0.510521 0.517574 0.536484 0.545462 0.569710 0.570226 0.586358 0.624126 0.659490 0.686209 0.710322 0.720527 0.750941 0.776508 0.781049 0.794373 0.809660 0.835026 0.847799 0.863249 0.874386 0.882426 0.895746 0.906935 0.920102 0.936577 0.952560 0.965640 0.971266 0.990212 1.001649 1.018790 1.030706 1.054743 1.065572 1.070583 1.078634 1.084712 1.088193 1.089110 1.111733 1.113115 1.122741 1.130477 1.135010 1.155636 1.180569 1.195988 1.230215 1.249040 1.269154 1.290399 1.311700 1.316290 1.348167 1.403986 1.487427 1.521000 1.694113 1.753844 1.823760 22.366290 22.481490 22.497734 22.519852 22.570546 22.603574 22.612005 22.622548 22.639010 22.681996 22.684522 22.707718 22.717868 22.885383 41.511187 41.540093 41.588514 29.115335 29.117036 29.117129 15.955236 15.958721 15.959545 15.958416 15.951178 15.956756 15.957718 15.951698 15.957847 15.958345 15.958544 15.957037 15.958340 15.957042 2.476318 2.689724 2.633626 1.448346 1.496908 1.494869 1.566706 1.488712 1.493187 1.648791 1.597762 1.477727 1.379200 1.455049 1.693319 1.286065 1.425976 1.523633 1.600192 1.253136 1.218132 0.922223 1.599579 1.477336 1.189867 1.013829 1.135441 1.423641 1.203004 1.296376 1.451037 1.410390 1.125424 1.194759 1.112033 1.270474 1.676385 1.900451 1.177380 1.374216 2.182436 1.430143 1.688754 1.560276 1.557013 1.704531 1.576924 1.918131 2.309081 1.735686 1.675998 2.096795 1.431848 1.052776 1.123854 1.217432 1.266783 1.102929 1.080140 1.040970 1.303916 1.232414 1.427907 1.320063 1.304469 1.423774 1.072585 1.092088 1.189908 1.285678 1.384027 1.456433 1.465199 1.303924 1.246525 1.315262 1.524869 1.520637 1.300071 1.292647 1.379386 1.383671 1.360332 1.652486 1.324103 1.488759 1.479521 1.200576 1.616070 1.796409 1.441679 1.480877 1.605161 1.518508 1.403553 1.655677 1.584237 1.541021 1.495062 1.653790 1.470050 1.428724 2.064572 1.826648 1.514574 1.480365 1.871864 1.775680 2.476153 1.709031 2.178738 2.039244 2.064239 2.271632 2.275194 2.542091 2.405568 2.180715 2.330713 2.205989 2.052377 2.278429 1.928477 2.192860 1.963216 1.969720 2.020201 2.113390 2.097375 2.066233 1.727051 2.484696 2.383220 2.421886 2.311633 2.492288 2.451732 2.832828 2.820599 2.972361 3.026871 2.899414 3.010671 2.945605 2.977221 3.489713 3.029190 2.984044 2.967209 2.877280 2.958794 2.805601 2.641443 2.579123 2.734425 2.847667 2.643527 2.630173 2.722335 2.845978 2.816110 2.645912 2.815727 2.619846 2.697694 2.761206 2.747494 2.815006 2.782549 2.965221 2.867742 3.067526 2.812461 3.022043 3.001621 2.991033 3.156568 5.079124 5.322010 5.232428 57.394854 57.405545 57.395870 57.417730 57.399411 57.386173 57.404577 57.411557 57.383516 57.374464 57.384049 57.380055 57.388691 57.449468 105.848122 105.840501 105.843058 7.673307024943D+02 PT4822S 2018-03-15T05:33:08.000+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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.451182 -0.244755 -0.205028 -0.056327 -0.455479 -0.460681 -0.414570 -0.416795 -0.391101 0.076997 0.141112 0.007847 -0.014981 -0.254695 -0.468470 -0.685270 -0.672754 0.235914 0.232115 0.211996 0.204045 0.240801 0.197394 0.191760 0.192414 0.196476 0.195635 0.195636 0.359629 0.227438 0.220575 0.237068 0.236554 0.224053 0.228839 0.258601 0.220813 0.230082 0.228296 0.00000 -9.96626 -9.92346 -9.90702 -9.90140 -9.89958 -9.89829 -9.89273 -9.88216 -9.87967 -9.87955 -9.87940 -9.87432 -1.02250 -0.94853 -0.92227 -0.75159 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 1.13236 0.85937 0.94368 0.93733 1.22073 1.25793 0.95474 0.44182 0.46803 0.24335 1.13240 0.85926 0.95145 0.89681 1.20554 1.10629 1.10590 0.41324 0.31009 0.26437 1.13253 0.85916 0.97347 0.86501 1.06731 1.17570 1.13352 0.38217 0.35873 0.30785 1.17435 0.81405 0.72432 0.59469 0.83755 0.88145 0.89146 0.00453 0.02135 0.10696 1.17427 0.81417 0.71951 0.64977 0.88228 0.86990 0.91374 0.11611 0.13488 0.17334 1.17427 0.81417 0.71992 0.65403 0.86674 0.88497 0.91286 0.08766 0.15761 0.18561 1.17430 0.81424 0.72194 0.63254 0.86558 0.89338 0.89269 0.09077 0.14638 0.17618 1.17430 0.81423 0.72227 0.63172 0.87629 0.88106 0.89424 0.11519 0.12275 0.17564 1.17431 0.81428 0.72363 0.62256 0.88518 0.85353 0.91300 0.14410 0.06037 0.19466 1.17443 0.81371 0.73720 0.62426 0.89406 0.86433 0.77215 0.11130 -0.02797 -0.02989 1.17464 0.81377 0.80175 0.29923 0.75616 0.87633 0.79806 0.16967 0.07830 0.07832 1.17444 0.81369 0.74406 0.28400 0.87736 0.86783 0.82394 0.09397 0.08246 0.19391 1.17454 0.81372 0.75052 0.37775 0.87563 0.86122 0.79139 0.08977 0.12216 0.19146 1.17446 0.81417 0.75222 0.61069 0.87926 0.71359 0.97716 0.11909 0.04123 0.17599 1.17424 0.81429 0.72730 0.63772 0.85562 0.89473 0.93542 0.06455 0.16805 0.18985 1.17422 0.81440 0.72759 0.67711 0.89752 0.88161 0.94131 0.16912 0.14823 0.23392 1.17427 0.81440 0.72760 0.67865 0.85295 0.92023 0.92460 0.13423 0.20917 0.22573 0.51317 0.25234 0.51091 0.25758 0.51446 0.27181 0.51732 0.28422 0.51051 0.25377 0.51506 0.28741 0.51370 0.29816 0.51370 0.29815 0.51509 0.28839 0.51546 0.28974 0.51310 0.29364 0.47391 0.16279 0.51049 0.25320 0.51564 0.25714 0.50836 0.25465 0.50777 0.25297 0.50659 0.27243 0.50819 0.26256 0.50802 0.23967 0.51099 0.27241 0.51019 0.26033 0.51047 0.26542 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.459350 -0.245345 -0.255443 -0.050703 -0.447979 -0.457848 -0.408009 -0.407700 -0.385610 0.066419 0.153766 0.044356 -0.048157 -0.257864 -0.461772 -0.665036 -0.661840 0.234485 0.231515 0.213731 0.198460 0.235719 0.197524 0.188141 0.188155 0.196512 0.194802 0.193263 0.363295 0.236311 0.227224 0.236986 0.239254 0.220976 0.229250 0.252317 0.216598 0.229482 0.224114 0.00000 -7.04741568e-01 -3.57796604e-01 -1.07381948e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7913 -0.9094 -2.7294 3.3890 -95.2118 -92.2272 -105.6160 -2.7398 2.4579 3.7081 2.4732 5.4578 -7.9310 -2.7398 2.4579 3.7081 -12.8251 -19.9604 42.9413 -28.7458 11.7432 7.1386 1.5939 -5.8347 -9.6460 -9.4262 -3618.2926 -2415.7596 -609.2677 74.8502 190.9357 116.4213 -24.0281 162.0688 -81.2127 -946.1972 -719.7636 -549.2717 -14.8347 100.3641 40.8708 0 -771.296747 7.883E-9 1.142E-5 1.8387913,4.0577177,-5.896509,-2.0369778,1.827371,2.7568814 C01 [X(C14H22O3)] -0.7047416 -0.3577966 -1.0738195 @ 0.000001301 -0.000004316 -0.000020515 0.000008533 0.000002826 0.000018200 0.000000839 0.000002920 0.000003246 -0.000004774 -0.000008651 -0.000008872 0.000013599 0.000009239 -0.000001154 0.000001299 0.000005314 0.000004675 -0.000003092 -0.000000935 0.000012380 -0.000002784 0.000000942 0.000006045 0.000001549 0.000000623 0.000002399 0.000036421 0.000035204 0.000034932 -0.000032666 -0.000059532 -0.000045817 0.000002277 -0.000011515 -0.000002832 -0.000000430 0.000017296 -0.000010748 0.000020488 0.000009704 0.000000741 -0.000024000 -0.000010130 0.000000239 -0.000006741 0.000003004 -0.000002271 0.000009325 0.000007854 -0.000007307 -0.000003935 -0.000000323 0.000009823 0.000000335 -0.000003686 0.000007312 -0.000000495 -0.000002041 0.000000574 -0.000003426 -0.000002827 -0.000002821 -0.000003251 0.000001346 0.000003736 0.000000837 0.000001554 0.000007071 0.000002060 0.000000222 0.000001920 0.000001961 0.000000618 0.000000202 -0.000001005 -0.000002414 0.000006164 0.000001684 -0.000000575 0.000004522 -0.000001114 -0.000000533 0.000007950 -0.000013947 -0.000005798 -0.000003877 -0.000009546 0.000003883 -0.000005286 -0.000006639 0.000002215 -0.000000562 0.000005256 -0.000000463 -0.000000532 0.000001559 0.000001757 0.000001596 -0.000001346 0.000004697 -0.000003998 0.000007100 0.000003171 -0.000005565 0.000003829 -0.000000804 0.000000198 0.000001492 0.000004734 -0.000006264 -0.000000529 -0.000001537 0.000000238 -0.000002022 -0.000003042 -0.000005740 216.1479999999999 AuxInfo=1/0/N:17,16,15,14,13,9,7,8,5,6,12,4,11,10,3,1,2/E:(7,8)(9,10)/CRV:5.2,11.2,13.3,15.1/rA:39OOO1CCCCCCCC3C2C2CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s3s10;s10;s12;s2;s13;s14;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000271985 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:17,16,15,14,13,9,7,8,5,6,12,4,11,10,3,1,2/E:(7,8)(9,10)/CRV:5.2,11.2,13.3,15.1/rA:39OOO1CCCCCCCC3C2C2CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s3s10;s10;s12;s2;s13;s14;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14110.inp" -scrdir="/scratch/" chk=000271985-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 000271985 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000405 0.000086 0.122317 0.027618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.571694e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1258.3258019424 214 496 214 65 65 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 0 216.1479999999999 AuxInfo=1/0/N:17,16,15,14,13,9,7,8,5,6,12,4,11,10,3,1,2/E:(7,8)(9,10)/CRV:5.2,11.2,13.3,15.1/rA:39OOO1CCCCCCCC3C2C2CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s3s10;s10;s12;s2;s13;s14;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.669319 0.000000 2.704600 2.330931 0.000000 2.451492 2.923118 3.631833 0.000000 2.946344 4.384758 4.912485 1.548208 0.000000 2.958682 3.378263 3.761590 1.548952 2.548813 0.000000 4.357499 5.326244 6.140779 2.553343 1.547266 2.980564 0.000000 4.366501 4.535931 5.267118 2.555346 2.982045 1.547803 2.547584 0.000000 4.670527 5.592642 6.224717 2.993860 2.556867 2.556421 1.546908 1.546467 0.000000 1.472627 2.446628 2.471517 1.565306 2.561226 2.570455 3.940327 3.947541 4.443337 0.000000 2.438674 1.375633 1.256462 2.587319 3.952956 3.023535 5.140412 4.467113 5.378880 1.557749 0.000000 2.431766 2.986313 3.318472 2.533523 3.033195 3.892700 4.463317 5.087591 5.358071 1.481281 2.440932 0.000000 3.508740 3.847315 4.291724 3.623667 3.845280 5.067673 5.198326 6.158507 6.294535 2.715381 3.502755 1.234265 0.000000 4.884123 1.501934 2.781994 4.358855 5.858617 4.521580 6.719778 5.594794 6.829385 3.842936 2.451248 4.331877 5.055489 0.000000 4.889068 5.080592 5.581036 5.021333 5.056205 6.505217 6.299787 7.513281 7.538822 4.189087 4.873712 2.708236 1.474082 6.133163 0.000000 5.426143 2.495075 3.332374 4.789386 6.335381 4.441326 6.982675 5.326549 6.751795 4.577361 3.213801 5.418657 6.312594 1.530169 7.505020 0.000000 5.603871 5.495528 5.740095 6.086735 6.357856 7.464206 7.681462 8.620332 8.816012 4.988733 5.290537 3.602246 2.524602 6.245785 1.552556 7.712204 0.000000 3.388715 2.595964 4.008925 1.109210 2.175682 2.177148 2.813608 2.816673 3.384367 2.158152 2.803473 2.722548 3.628740 3.994837 4.912871 4.516171 5.981646 0.000000 2.557198 4.936556 4.950872 2.171697 1.106821 2.816236 2.187730 3.389914 2.839341 2.769882 4.214881 3.362568 4.202937 6.378237 5.416155 6.799477 6.645899 3.082277 0.000000 3.315318 4.601026 5.254232 2.186533 1.106602 3.508023 2.191160 3.985567 3.516442 2.783324 4.240447 2.667134 3.157929 6.101274 4.183118 6.807485 5.590324 2.497801 1.780070 0.000000 3.347431 2.810333 3.265530 2.196396 3.514447 1.108707 3.984629 2.183521 3.511783 2.811897 2.644767 4.168936 5.357003 3.688243 6.800668 3.396607 7.585708 2.506364 3.829225 4.355726 0.000000 2.570185 4.036202 3.767179 2.171211 2.815915 1.106496 3.389522 2.188496 2.840206 2.776922 3.325545 4.175903 5.375367 5.132195 6.826953 5.015018 7.741253 3.082454 2.630868 3.821451 1.783053 0.000000 4.980427 6.334128 7.032654 3.511474 2.185883 3.985108 1.107460 3.510799 2.192314 4.741491 6.068215 5.094883 5.681317 7.760887 6.635975 8.072674 8.091341 3.821068 2.510778 2.525891 5.032916 4.215539 0.000000 4.993425 5.223414 6.439589 2.832237 2.183938 3.394967 1.110480 2.827105 2.179254 4.267190 5.319905 4.623340 5.244864 6.562017 6.248949 6.868857 7.642993 2.638609 3.100179 2.505429 4.218964 4.072853 1.780202 0.000000 5.000268 4.376746 5.574629 2.832453 3.395097 2.182773 2.825841 1.110338 2.178501 4.272570 4.642472 5.250390 6.232407 5.349993 7.515252 5.093744 8.621170 2.640226 4.072257 4.219682 2.495275 3.099466 3.836720 2.651903 0.000000 4.993464 5.174830 5.692135 3.513540 3.986685 2.186864 3.511532 1.107484 2.192931 4.751098 5.074397 6.012329 7.135786 6.043297 8.526147 5.503384 9.572511 3.824350 4.215988 5.033568 2.514870 2.512347 4.357772 3.838318 1.780788 0.000000 5.777865 6.458407 7.246834 3.997378 3.518401 3.517491 2.193116 2.191626 1.107664 5.497703 6.376813 6.354370 7.233253 7.629859 8.415292 7.457865 9.739087 4.207060 3.851481 4.359441 4.351656 3.852048 2.538190 2.500514 2.499324 2.537407 0.000000 4.504436 6.088182 6.316239 3.406567 2.834052 2.834317 2.179728 2.179596 1.109576 4.635099 5.635400 5.630114 6.602756 7.328367 7.871429 7.219111 9.116850 4.068943 2.666890 3.842062 3.839517 2.668752 2.502559 3.091936 3.091549 2.503669 1.781832 0.000000 0.997429 3.706687 2.134492 3.236515 3.923330 3.565543 5.318722 5.061337 5.533465 2.005305 2.342576 2.853184 3.850215 4.690599 5.167780 5.230515 5.615328 4.069698 3.544294 4.252817 3.690282 3.128089 5.971597 5.917125 5.675904 5.575305 6.636710 5.340742 0.000000 4.919887 2.124414 2.480588 4.922599 6.375962 5.147046 7.405768 6.380462 7.560344 4.073959 2.580584 4.446539 5.082743 1.104062 6.079745 2.191267 5.948586 4.717902 6.767528 6.559336 4.352911 5.582330 8.404650 7.345582 6.262943 6.815061 8.435301 7.950247 4.522769 0.000000 5.672464 2.054580 3.773880 4.854211 6.282792 5.182530 7.050655 6.092971 7.282248 4.467097 3.266326 4.696323 5.226506 1.101216 6.129572 2.198976 6.213377 4.260645 6.939142 6.401486 4.417228 5.925569 8.079960 6.726089 5.667494 6.613637 8.005214 7.903776 5.569256 1.811021 0.000000 5.596312 5.288683 6.200906 5.258210 5.264376 6.777940 6.313533 7.622217 7.627381 4.690235 5.345234 3.253559 2.116691 6.316454 1.108011 7.693195 2.187827 4.934780 5.807365 4.326871 7.069355 7.247084 6.640347 6.076663 7.476114 8.676211 8.406456 8.093309 5.965490 6.402499 6.136216 0.000000 5.117490 5.943748 6.238675 5.433095 5.170619 6.923178 6.395314 7.880377 7.704597 4.666912 5.577015 3.245002 2.113966 7.085015 1.108027 8.400184 2.187276 5.468761 5.385214 4.219236 7.358290 7.131607 6.555480 6.450728 7.978843 8.900923 8.569560 7.937781 5.462958 7.025074 7.153371 1.772634 0.000000 6.444945 3.447701 4.151701 5.888285 7.433841 5.525633 8.060721 6.346358 7.802291 5.622157 4.193213 6.378154 7.193087 2.166320 8.299180 1.105831 8.361042 5.570452 7.902096 7.879070 4.461548 6.074664 9.155384 7.903060 6.060703 6.446716 8.463668 8.278452 6.164896 2.554754 2.537907 8.462835 9.242566 0.000000 5.664115 2.727801 4.000638 4.564673 6.063367 4.100403 6.481265 4.699015 6.165465 4.719084 3.605035 5.613453 6.537062 2.183865 7.755295 1.103656 8.146363 4.164738 6.629820 6.595485 3.074888 4.832277 7.587710 6.271738 4.310538 4.845680 6.754053 6.740822 5.651219 3.108370 2.552767 7.831249 8.627656 1.789255 0.000000 4.966156 2.806729 2.857166 4.691891 6.213566 4.125456 6.920704 5.131348 6.554356 4.396637 3.041345 5.437984 6.444808 2.182276 7.729675 1.102734 7.950015 4.675144 6.508726 6.794273 3.057836 4.479629 7.987147 6.979483 5.123509 5.186252 7.318950 6.862890 4.675883 2.514867 3.111954 8.051712 8.540313 1.788295 1.797118 0.000000 6.643699 6.528021 6.838502 7.071448 7.229870 8.490727 8.493068 9.589925 9.709053 6.045685 6.384943 4.622557 3.469781 7.234322 2.195995 8.724398 1.104908 6.920672 7.529634 6.376220 8.642822 8.782210 8.821922 8.407442 9.555501 10.570481 10.595318 10.026301 6.677287 6.936078 7.111289 2.516767 2.517163 9.334185 9.143497 9.008450 0.000000 5.293361 5.666116 5.451122 6.221333 6.505923 7.504291 7.934769 8.772679 8.979923 4.944921 5.217651 3.689817 2.801989 6.389185 2.200517 7.800267 1.103590 6.296133 6.621020 5.829976 7.620157 7.632142 8.337465 8.040748 8.899574 9.666587 9.965519 9.157004 5.165174 5.950331 6.525490 3.108397 2.547458 8.450548 8.333619 7.898136 1.791569 0.000000 5.759621 4.966838 5.404888 6.067223 6.581134 7.368380 7.868643 8.539012 8.913019 4.965743 4.964982 3.696359 2.803549 5.514914 2.201142 7.024569 1.103769 5.833982 6.971082 5.909199 7.337867 7.739800 8.405344 7.741836 8.447624 9.457579 9.824464 9.292868 5.696071 5.191428 5.379127 2.550011 3.108546 7.580283 7.497303 7.360317 1.791696 1.786355 0.000000 C14H22O3 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 0 216.1479999999999 AuxInfo=1/0/N:17,16,15,14,13,9,7,8,5,6,12,4,11,10,3,1,2/E:(7,8)(9,10)/CRV:5.2,11.2,13.3,15.1/rA:39OOO1CCCCCCCC3C2C2CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s3s10;s10;s12;s2;s13;s14;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4610817 0.3359196 0.2284253 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= 10731 NPrTT= 53724 LenC2= 9718 LenP2D= 31050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.02D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -770.864642054733 -770.847956753184 0.016685301550 -771.144543966403 -0.296587213219 -770.975375496299 0.169168470104 -771.265672474041 -0.290296977742 -771.294472276384 -0.028799802343 -771.295774316402 -0.001302040017 -771.296415464877 -0.000641148475 -771.296462923508 -0.000047458632 -771.296466023262 -0.000003099753 -771.296733120044 -0.000267096783 -771.296733333223 -0.000000213179 -771.296733278875 0.000000054349 -771.296733410712 -0.000000131837 -771.296733429345 -0.000000018633 -771.296733429563 -0.000000000218 -771.296733429627 -0.000000000064 -771.296733429651 -0.000000000024 -771.296733429623 0.000000000028 -771.296733430 19 7.673306564343e+02 -4.315182307753e+03 1.518229115947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606954. 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= 23005 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= 9.69D-15 1.00D-09 XBig12= 1.84D+02 5.23D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 8.74D+01 2.06D+00. 117 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 4.17D-01 5.84D-02. 117 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 1.20D-04 1.04D-03. 58 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 8.30D-09 5.92D-06. 3 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 3.49D-13 3.62D-08. 1 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 1.71D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 530 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.529 -10.773 165.720 -5.378 3.447 132.173 264.458 -26.998 250.756 -18.875 17.341 256.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2853.800S 2018-03-15T05:45:10.000+01:00 -18.81783 -18.77482 -18.75390 -10.03799 -9.98854 -9.96626 -9.92347 -9.90703 -9.90141 -9.89957 -9.89829 -9.89273 -9.88216 -9.87967 -9.87954 -9.87940 -9.87432 -1.02250 -0.94853 -0.92228 -0.75159 -0.72596 -0.71739 -0.69492 -0.65844 -0.65425 -0.62856 -0.59462 -0.57168 -0.53935 -0.53093 -0.50709 -0.48726 -0.47728 -0.46653 -0.42930 -0.42749 -0.42263 -0.40796 -0.40500 -0.40190 -0.38295 -0.37462 -0.37168 -0.36289 -0.35550 -0.35275 -0.33803 -0.33111 -0.32663 -0.32050 -0.31837 -0.31766 -0.30688 -0.29197 -0.28673 -0.28576 -0.26846 -0.26344 -0.25849 -0.25150 -0.24677 -0.23105 -0.21935 -0.21356 -0.05818 0.00212 0.02129 0.03980 0.07004 0.08332 0.08998 0.09877 0.10118 0.11096 0.11431 0.11574 0.12664 0.12741 0.14116 0.14332 0.14489 0.14970 0.15670 0.15939 0.16486 0.16517 0.17150 0.17856 0.18198 0.18778 0.18935 0.19495 0.19943 0.20240 0.20316 0.20736 0.21079 0.21623 0.21965 0.22606 0.23044 0.24051 0.24595 0.24838 0.26230 0.26371 0.27265 0.27567 0.28039 0.28171 0.29468 0.30141 0.30462 0.31069 0.31987 0.32301 0.32919 0.33683 0.35137 0.36133 0.36772 0.38714 0.38805 0.39619 0.40632 0.41104 0.42364 0.43183 0.44272 0.46132 0.47315 0.47657 0.48220 0.49060 0.50569 0.51047 0.51757 0.53649 0.54549 0.56972 0.57023 0.58632 0.62415 0.65949 0.68622 0.71026 0.72053 0.75093 0.77650 0.78106 0.79432 0.80965 0.83506 0.84781 0.86325 0.87439 0.88242 0.89575 0.90694 0.92011 0.93657 0.95256 0.96563 0.97126 0.99021 1.00165 1.01880 1.03071 1.05474 1.06557 1.07058 1.07862 1.08472 1.08819 1.08911 1.11173 1.11311 1.12274 1.13048 1.13502 1.15564 1.18057 1.19599 1.23022 1.24905 1.26916 1.29039 1.31170 1.31628 1.34818 1.40399 1.48743 1.52099 1.69412 1.75381 1.82375 22.36629 22.48150 22.49773 22.51985 22.57055 22.60358 22.61201 22.62255 22.63901 22.68200 22.68452 22.70772 22.71787 22.88538 41.51119 41.54009 41.58850 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.459317 -0.245336 -0.255458 -0.050936 -0.447889 -0.457778 -0.408067 -0.407578 -0.385692 0.066728 0.153674 0.044089 -0.048035 -0.257889 -0.461730 -0.665101 -0.661908 0.234555 0.231521 0.213710 0.198443 0.235702 0.197515 0.188144 0.188133 0.196507 0.194827 0.193275 0.363323 0.236296 0.227232 0.236978 0.239245 0.220999 0.229274 0.252324 0.216606 0.229489 0.224128 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 O O O C C C C C C C C C C C C C C -0.095994 -0.245336 -0.255458 0.183618 -0.002659 -0.023634 -0.022408 -0.022939 0.002411 0.066728 0.153674 0.044089 -0.048035 0.205639 0.014493 0.037495 0.008315 0.00000 4.82426066e-01 5.59941268e-01 -1.10973456e+00 1.82528688e+02 -1.07728159e+01 1.65720090e+02 -5.37766803e+00 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