Gaussian 09 GINC-KIMIK2030 CBGUSER 000095668 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.13849999999996 0 1 AuxInfo=1/0/N:14,7,12,13,5,6,10,11,3,4,9,2,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:32OCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2092.inp" -scrdir="/scratch/" chk=000095668.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095668 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 8 27 3 4 8 15 5 16 17 6 18 19 7 20 21 7 22 23 24 25 9 26 10 11 12 28 13 29 14 30 14 31 32 1.4251 0.972 1.5348 1.5346 1.5276 1.0999 1.5269 1.0972 1.0939 1.527 1.0958 1.0975 1.5255 1.0959 1.097 1.5255 1.097 1.0958 1.0957 1.097 1.5091 1.0982 1.3862 1.3862 1.3949 1.0861 1.3948 1.0859 1.3949 1.0862 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 3 4 4 8 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 7 7 22 5 5 5 6 6 24 1 1 1 2 2 9 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 27 4 8 15 8 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 2 9 26 9 26 26 10 11 11 12 28 28 13 29 29 14 30 30 14 31 31 13 32 32 107.8683 110.8559 110.6792 108.4448 110.6811 107.1385 108.9289 111.6621 110.2965 111.4839 109.1735 106.3248 107.7383 111.667 110.778 109.9812 108.0349 109.2355 107.008 111.6504 109.6768 109.4569 109.6196 109.4004 106.9194 111.6529 109.4441 109.648 109.4285 109.6252 106.925 111.5806 109.6809 109.4094 109.6832 109.4164 106.9575 109.4502 109.347 106.5135 111.9415 110.7328 108.6991 119.3755 119.375 121.2495 119.3688 121.4245 119.2032 119.3785 122.0013 118.6146 120.0134 120.0018 119.9847 120.0045 120.0163 119.9789 119.9853 120.0062 120.0084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 4 4 4 8 8 8 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 4 4 4 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 2 2 26 26 8 8 11 11 8 8 10 10 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 31 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 9 26 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 1 9 26 1 9 26 1 9 26 7 20 21 7 20 21 7 20 21 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 10 11 10 11 10 11 12 28 12 28 13 29 13 29 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 32 79.5315 -157.5133 -40.223 54.6197 -66.9595 173.3933 177.833 56.2538 -63.3933 -62.7344 175.6865 56.0393 -54.612 -175.0792 66.8313 -177.8242 61.7086 -56.3809 63.5387 -56.9285 -175.018 179.7459 58.3443 -63.1255 -56.9398 -178.3413 60.1888 60.6052 -60.7963 177.7338 -54.7886 -176.4978 66.4937 67.4377 -54.2715 -171.28 -176.5887 61.7021 -55.3064 54.7763 -66.5344 176.4744 176.8354 55.5247 -61.4665 -67.0979 171.5915 54.6003 54.4657 176.2118 -66.7589 176.208 -62.0459 54.9834 -66.8493 54.8968 171.926 -54.4567 -176.2015 66.7639 66.863 -54.8818 -171.9164 -176.1681 62.0871 -54.9475 148.5197 -31.4615 -90.0192 89.9995 32.6147 -147.3666 -179.9908 -0.6751 -0.0099 179.3058 179.996 -0.8723 0.0151 179.1468 -0.0029 179.8649 -179.3339 0.5339 -0.0075 179.7941 -179.1687 0.6329 0.0103 -179.9814 -179.8576 0.1508 -0.005 179.9866 -179.8067 0.1849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6819 LenP2D= 23143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.55D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00299 0.00508 0.00549 0.00577 0.00642 0.01621 0.01897 0.01952 0.02148 0.02157 0.02158 0.02160 0.02183 0.02198 0.02234 0.02260 0.03647 0.03715 0.03925 0.04207 0.04664 0.04809 0.04856 0.04924 0.05298 0.05514 0.05596 0.05993 0.06086 0.06626 0.08050 0.08100 0.08165 0.08184 0.08285 0.08312 0.08479 0.08885 0.12050 0.12121 0.14128 0.14944 0.15964 0.16000 0.16000 0.16008 0.16042 0.16756 0.17786 0.18963 0.20911 0.21847 0.22000 0.22062 0.23531 0.24837 0.27658 0.28322 0.28521 0.29432 0.29712 0.29980 0.31700 0.32373 0.33761 0.33889 0.33983 0.34012 0.34017 0.34026 0.34096 0.34146 0.34163 0.34189 0.34450 0.35043 0.35246 0.35258 0.35268 0.35309 0.35706 0.40867 0.42377 0.42929 0.46285 0.46754 0.47680 0.48486 0.52953 RFO step: Lambda=-1.82871330D-08. 1 2 0.00044120 0.00000011 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.79673 1.87184 2.93096 2.93337 2.95346 2.09955 2.92329 2.10163 2.08961 2.92590 2.09571 2.10215 2.92195 2.09256 2.09703 2.92082 2.09707 2.09264 2.09239 2.09767 2.87527 2.10618 2.67480 2.67916 2.67245 2.07385 2.66773 2.06913 2.67111 2.07112 2.67494 2.07139 2.07115 1.89434 1.92244 1.93484 1.89269 1.94905 1.88681 1.87593 1.95788 1.89924 1.91791 1.90074 1.92191 1.86351 1.95607 1.92674 1.90345 1.89393 1.90552 1.87635 1.94393 1.91648 1.90653 1.92607 1.90556 1.86338 1.94787 1.90168 1.91690 1.90356 1.92749 1.86422 1.93271 1.92709 1.90645 1.92373 1.90713 1.86535 1.94646 1.85054 1.91280 1.96617 1.87800 1.90970 2.11308 2.09251 2.07739 2.10572 2.08754 2.08989 2.10231 2.07513 2.10522 2.09514 2.09242 2.09559 2.09881 2.09185 2.09251 2.08693 2.09765 2.09857 1.04089 -3.09622 -1.03678 0.95170 -1.15260 3.09585 3.11778 1.01348 -1.02125 -1.10988 3.06900 1.03427 -0.94639 -3.05977 1.16560 -3.10424 1.06557 -0.99225 1.11880 -0.99457 -3.05239 -3.05094 1.15369 -0.95268 -0.90011 -2.97866 1.19815 1.16654 -0.91201 -3.01839 -0.97355 -3.11244 1.13278 1.12989 -1.00900 -3.04697 -3.11544 1.02885 -1.00911 0.96631 -1.13680 3.10998 3.09850 0.99539 -1.04101 -1.14448 3.03559 0.99918 0.96541 3.10103 -1.13571 3.09878 -1.04879 0.99766 -1.14148 0.99414 3.04058 -0.96338 -3.10096 1.13733 1.13862 -0.99895 -3.04384 -3.10099 1.04462 -1.00027 2.38311 -0.78065 -1.76650 1.35292 0.32161 -2.84215 3.10888 -0.04099 -0.01073 3.12258 -3.11355 0.06258 0.00632 -3.10073 0.00580 3.13948 -3.12750 0.00618 0.00302 -3.13262 3.10947 -0.02616 0.00364 3.13601 -3.13003 0.00234 -0.00803 -3.14039 3.12761 -0.00475 0.00007 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00002 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-0.00012 -0.00015 -0.00015 -0.00013 -0.00015 -0.00015 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00003 0.00005 0.00008 0.00007 0.00010 0.00011 0.00012 0.00011 0.00011 0.00013 0.00012 0.00013 0.00014 -0.00004 -0.00004 -0.00006 -0.00007 -0.00006 -0.00008 -0.00005 -0.00005 -0.00007 0.00041 0.00037 0.00036 0.00032 0.00037 0.00033 -0.00006 -0.00008 -0.00003 -0.00004 0.00007 0.00013 0.00004 0.00009 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00007 -0.00007 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00014 -0.00001 -0.00001 0.00000 0.00006 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00006 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00000 -0.00003 0.00004 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00007 -0.00003 -0.00002 -0.00002 -0.00003 0.00005 0.00002 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0.00004 0.00003 -0.00005 -0.00004 -0.00004 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00015 0.00015 0.00015 0.00004 -0.00010 -0.00017 0.00003 -0.00011 -0.00018 0.00002 -0.00012 -0.00019 -0.00014 -0.00021 -0.00021 -0.00015 -0.00022 -0.00022 -0.00017 -0.00023 -0.00024 -0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00000 -0.00005 -0.00002 -0.00001 0.00014 0.00019 0.00022 0.00021 0.00025 0.00029 0.00018 0.00023 0.00026 -0.00007 -0.00014 -0.00016 -0.00007 -0.00015 -0.00016 -0.00009 -0.00017 -0.00018 0.00082 0.00069 0.00078 0.00065 0.00080 0.00067 -0.00010 -0.00018 0.00003 -0.00005 0.00010 0.00011 -0.00003 -0.00002 -0.00003 -0.00003 0.00005 0.00004 0.00003 0.00004 0.00002 0.00003 0.00003 0.00007 0.00003 0.00008 -0.00003 -0.00007 -0.00004 -0.00009 2.79689 1.87183 2.93093 2.93339 2.95355 2.09952 2.92326 2.10163 2.08961 2.92588 2.09570 2.10214 2.92197 2.09255 2.09704 2.92082 2.09706 2.09263 2.09236 2.09767 2.87522 2.10612 2.67484 2.67916 2.67243 2.07384 2.66772 2.06911 2.67111 2.07112 2.67492 2.07139 2.07114 1.89438 1.92244 1.93485 1.89274 1.94903 1.88686 1.87583 1.95787 1.89925 1.91793 1.90073 1.92192 1.86350 1.95607 1.92673 1.90347 1.89393 1.90551 1.87635 1.94389 1.91653 1.90655 1.92612 1.90553 1.86335 1.94787 1.90168 1.91690 1.90354 1.92751 1.86420 1.93266 1.92716 1.90641 1.92376 1.90711 1.86536 1.94635 1.85072 1.91270 1.96615 1.87798 1.90977 2.11306 2.09254 2.07737 2.10573 2.08752 2.08991 2.10231 2.07507 2.10529 2.09514 2.09245 2.09557 2.09883 2.09185 2.09249 2.08693 2.09765 2.09857 1.04092 -3.09617 -1.03659 0.95174 -1.15255 3.09591 3.11780 1.01352 -1.02121 -1.10994 3.06896 1.03423 -0.94634 -3.05971 1.16566 -3.10419 1.06563 -0.99219 1.11895 -0.99442 -3.05224 -3.05090 1.15360 -0.95285 -0.90008 -2.97877 1.19797 1.16656 -0.91213 -3.01857 -0.97369 -3.11265 1.13257 1.12974 -1.00922 -3.04719 -3.11561 1.02862 -1.00935 0.96629 -1.13680 3.10999 3.09847 0.99538 -1.04101 -1.14453 3.03557 0.99918 0.96555 3.10122 -1.13549 3.09899 -1.04853 0.99794 -1.14130 0.99436 3.04084 -0.96345 -3.10110 1.13718 1.13855 -0.99910 -3.04401 -3.10108 1.04445 -1.00046 2.38393 -0.77996 -1.76572 1.35358 0.32241 -2.84148 3.10878 -0.04117 -0.01070 3.12253 -3.11345 0.06269 0.00630 -3.10075 0.00577 3.13945 -3.12746 0.00622 0.00304 -3.13258 3.10949 -0.02613 0.00367 3.13608 -3.13000 0.00242 -0.00805 -3.14046 3.12757 -0.00484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000007 0.001647 0.000441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.776493e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 8 27 3 4 8 15 5 16 17 6 18 19 7 20 21 7 22 23 24 25 9 26 10 11 12 28 13 29 14 30 14 31 32 1.48 0.9905 1.551 1.5523 1.5629 1.111 1.5469 1.1121 1.1058 1.5483 1.109 1.1124 1.5462 1.1073 1.1097 1.5456 1.1097 1.1074 1.1072 1.11 1.5215 1.1145 1.4154 1.4177 1.4142 1.0974 1.4117 1.0949 1.4135 1.096 1.4155 1.0961 1.096 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 3 3 3 4 4 8 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 7 7 22 5 5 5 6 6 24 1 1 1 2 2 9 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 27 4 8 15 8 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 2 9 26 9 26 26 10 11 11 12 28 28 13 29 29 14 30 30 14 31 31 13 32 32 108.5377 110.1478 110.858 108.443 111.6722 108.1064 107.4828 112.1783 108.8187 109.888 108.9041 110.1176 106.7714 112.0745 110.394 109.0594 108.5144 109.1782 107.5068 111.3791 109.8063 109.2363 110.3558 109.1808 106.7636 111.6047 108.9581 109.8301 109.0661 110.4369 106.8117 110.7362 110.414 109.2314 110.2219 109.2704 106.8769 111.5241 106.0281 109.5952 112.6531 107.6015 109.4175 121.0708 119.8918 119.0255 120.6491 119.6073 119.7419 120.4535 118.8964 120.6202 120.0429 119.8868 120.0687 120.2532 119.8539 119.892 119.5724 120.1864 120.239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 4 4 4 8 8 8 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 4 4 4 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 2 2 26 26 8 8 11 11 8 8 10 10 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 9 26 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 1 9 26 1 9 26 1 9 26 7 20 21 7 20 21 7 20 21 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 10 11 10 11 10 11 12 28 12 28 13 29 13 29 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 59.6386 -177.4003 -59.4032 54.5282 -66.0393 177.3793 178.6359 58.0683 -58.5131 -63.5916 175.8408 59.2594 -54.2242 -175.3117 66.7841 -177.8598 61.0527 -56.8515 64.1028 -56.9847 -174.8889 -174.8058 66.1018 -54.5844 -51.5724 -170.6648 68.649 66.8378 -52.2545 -172.9408 -55.7802 -178.3298 64.9034 64.7379 -57.8117 -174.5785 -178.5015 58.9489 -57.8179 55.3657 -65.1338 178.1888 177.5313 57.0318 -59.6457 -65.574 173.9265 57.249 55.314 177.6761 -65.0714 177.5469 -60.091 57.1615 -65.4022 56.9598 174.2124 -55.1978 -177.6719 65.1644 65.2384 -57.2357 -174.3994 -177.6737 59.8522 -57.3115 136.5423 -44.728 -101.213 77.5167 18.4271 -162.8432 178.1255 -2.3488 -0.615 178.9107 -178.3934 3.5855 0.3623 -177.6588 0.3324 179.8792 -179.1927 0.3541 0.173 -179.4857 178.1598 -1.499 0.2087 179.6801 -179.3373 0.134 -0.4598 -179.9309 179.1988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:14,7,12,13,5,6,10,11,3,4,9,2,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:32OCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411239 0.000000 3.768124 1.534776 0.000000 2.869560 1.534607 2.527371 0.000000 4.943842 2.533190 1.526900 2.951005 0.000000 4.299815 2.533199 2.951011 1.526993 2.523128 0.000000 5.178958 2.961159 2.525352 2.525429 1.525520 1.525475 0.000000 1.425079 1.527567 2.518895 2.518785 3.881706 3.881741 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2S 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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0.73457 0.93070 0.11684 0.03223 0.22012 1.17432 0.81384 0.75862 0.35917 0.87684 0.87415 0.87172 -0.09210 -0.03409 -0.09036 1.17432 0.81400 0.75138 0.52274 0.89832 0.87093 0.87845 0.13006 0.14938 0.23885 1.17433 0.81398 0.75183 0.53823 0.89041 0.88156 0.86978 0.08912 0.20952 0.18377 1.17437 0.81410 0.75420 0.51269 0.88869 0.87176 0.86711 0.05781 0.20473 0.11466 1.17438 0.81409 0.75507 0.51038 0.89446 0.85860 0.87212 0.08638 0.08702 0.18257 1.17438 0.81413 0.75487 0.51790 0.90234 0.86327 0.86145 0.16865 0.11038 0.08054 0.51841 0.22615 0.51924 0.29002 0.52036 0.23790 0.52038 0.26890 0.51943 0.27698 0.52011 0.27832 0.51880 0.27973 0.51867 0.27698 0.52011 0.27685 0.52045 0.27433 0.51892 0.28802 0.52483 0.25322 0.49778 0.15497 0.52196 0.23446 0.51689 0.21099 0.52145 0.24957 0.52126 0.25087 0.52100 0.24868 1.6620 0.6883 0.8581 1.9931 -82.4310 -85.1550 -81.2178 -5.7057 3.4171 0.3248 0.5036 -2.2204 1.7168 -5.7057 3.4171 0.3248 -44.7873 -6.5656 1.2552 -2.4341 7.7308 -13.2982 -10.4617 -6.0479 10.2677 -10.9176 -3287.4963 -815.4474 -331.2372 -61.8655 56.1602 -40.4950 -17.3209 6.1378 3.9571 -681.5366 -600.6487 -180.8101 14.7837 2.6687 2.8452 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 0 172.13849999999996 AuxInfo=1/0/N:14,7,12,13,5,6,10,11,3,4,9,2,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:32OCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.515999 0.000000 3.877653 1.550999 0.000000 2.947109 1.552270 2.544343 0.000000 5.083535 2.571001 1.546940 2.979894 0.000000 4.416185 2.571634 2.975964 1.548322 2.544043 0.000000 5.309682 3.013118 2.554943 2.559020 1.546229 1.545630 0.000000 1.479965 1.562906 2.564072 2.577611 3.951188 3.960376 4.451627 0.000000 2.397670 2.567001 3.117633 3.931945 4.540489 5.135153 5.428933 1.521526 0.000000 3.616058 3.517879 3.495704 4.902596 4.956606 6.032473 6.015467 2.557633 1.415444 0.000000 2.828793 3.291474 4.035876 4.617507 5.234966 5.697958 6.155698 2.544628 1.417749 2.441482 0.000000 4.757178 4.722453 4.600085 6.188717 5.926183 7.230200 7.145749 3.857977 2.458518 1.414200 2.824388 0.000000 4.184661 4.554562 5.023234 5.963288 6.162060 6.952492 7.264527 3.845941 2.455958 2.820112 1.411702 2.444699 0.000000 4.989510 5.150225 5.263212 6.641976 6.469444 7.635468 7.707272 4.364599 2.843442 2.449383 2.451561 1.413492 1.415517 0.000000 2.796912 1.111034 2.174927 2.171613 2.828825 2.828064 3.400797 2.172646 2.727022 3.846021 2.951096 4.831102 4.152242 4.959294 0.000000 4.119796 2.180659 1.112136 2.821522 2.178220 3.383487 2.827106 2.774364 3.474057 3.585749 4.643511 4.794844 5.630154 5.696781 3.089552 0.000000 4.191373 2.189796 1.105777 3.506139 2.189168 3.982265 3.513529 2.792192 2.758092 2.863693 3.596238 3.746991 4.333909 4.399418 2.502791 1.780252 0.000000 2.617679 2.199819 3.511881 1.109004 3.977768 2.172025 3.505624 2.838726 4.193981 5.351719 4.653529 6.603229 6.047983 6.901244 2.493237 3.843479 4.357617 0.000000 3.212969 2.185119 2.831960 1.112411 3.401181 2.183204 2.843395 2.785411 4.246231 5.015199 5.174461 6.389432 6.513123 7.037114 3.089302 2.654273 3.838967 1.791527 0.000000 6.000685 3.525315 2.186339 3.985647 1.107337 3.508528 2.192759 4.746066 5.178863 5.324065 5.946388 6.180939 6.726518 6.832540 3.833753 2.496844 2.519720 5.028261 4.229127 0.000000 5.295636 2.850302 2.180735 3.390768 1.109701 2.822921 2.179392 4.285574 4.683558 5.230855 5.083386 6.043672 5.917835 6.354459 2.656710 3.092830 2.504856 4.204452 4.080973 1.779458 0.000000 4.629433 2.848181 3.385502 2.178345 2.819683 1.109720 2.177391 4.292118 5.281582 6.295236 5.574848 7.371308 6.765407 7.579568 2.652841 4.064670 4.214673 2.473521 3.093671 3.831603 2.644723 0.000000 5.015284 3.526560 3.982104 2.187890 3.509377 1.107376 2.193296 4.759808 6.056348 6.971676 6.635203 8.221631 7.936955 8.651726 3.832421 4.210518 5.030724 2.502929 2.499255 4.357830 3.834631 1.780058 0.000000 6.318994 4.018338 3.517212 3.518940 2.193431 2.190448 1.107242 5.508710 6.423586 7.005440 7.050479 8.064658 8.104575 8.566666 4.227149 3.837883 4.357647 4.340911 3.851153 2.540013 2.503135 2.499618 2.536269 0.000000 5.537209 3.420995 2.833776 2.839684 2.180301 2.180281 1.110041 4.633616 5.709361 6.144789 6.633700 7.351723 7.765311 8.085405 4.081146 2.652464 3.837788 3.841067 2.672725 2.504524 3.092744 3.091738 2.506798 1.780962 0.000000 2.130465 2.176779 2.730904 2.865356 4.175445 4.263689 4.570224 1.114540 2.164434 2.652261 3.440566 4.058458 4.609648 4.860725 3.078246 2.472250 3.048346 3.283914 2.624413 4.820817 4.756486 4.835233 4.952581 5.673250 4.481527 0.000000 0.990533 2.687822 4.087302 2.556690 5.145296 4.038481 5.078465 2.025732 3.266595 4.409977 3.783971 5.639387 5.159681 5.953660 3.112685 4.218899 4.627556 2.038998 2.678693 6.097916 5.446074 4.367232 4.447414 6.068818 5.221455 2.384067 0.000000 3.954952 3.671828 3.397663 4.891012 4.877195 6.013334 5.845797 2.765391 2.177778 1.097433 3.436750 2.178115 3.917467 3.441781 4.267695 3.146636 2.909662 5.468847 4.773929 5.120549 5.369310 6.455329 6.886723 6.862158 5.780880 2.410201 4.577350 0.000000 2.550749 3.273478 4.334305 4.363367 5.374900 5.401456 6.101964 2.729947 2.170060 3.428940 1.094934 3.918900 2.183207 3.447054 2.722126 5.034749 4.112551 4.172490 5.057409 6.226654 5.120951 5.147605 6.265314 6.948207 6.671997 3.773292 3.419759 4.334654 0.000000 5.706425 5.571064 5.229512 7.011412 6.513505 8.015600 7.776252 4.734498 3.448550 2.178486 3.920351 1.095990 3.439862 2.179804 5.772108 5.275027 4.333184 7.508905 7.108561 6.605097 6.708267 8.225777 9.000976 8.677409 7.888452 4.745918 6.544708 2.504756 5.014763 0.000000 4.845907 5.319907 5.884219 6.658424 6.895091 7.569884 7.973176 4.719511 3.446973 3.916197 2.176001 3.438467 1.096132 2.179844 4.744047 6.583806 5.218931 6.628588 7.308655 7.496415 6.509194 7.244913 8.538330 8.747040 8.567652 5.571666 5.800994 5.013508 2.515180 4.346756 0.000000 6.048717 6.207555 6.242073 7.712693 7.374129 8.656761 8.676153 5.460579 3.939445 3.443619 3.445062 2.181079 2.183466 1.096005 5.961035 6.681339 5.311729 7.970292 8.122931 7.660420 7.199138 8.554201 9.690057 9.492788 9.074379 5.936746 7.021920 4.347801 4.354582 2.513714 2.513757 0.000000 1.3460227 0.3778833 0.3348377 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6793 LenP2D= 22959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.00D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.285754009910 -580.377680415232 -0.091926405322 -580.596371928893 -0.218691513661 -580.599176844773 -0.002804915879 -580.602875234236 -0.003698389464 -580.603212665290 -0.000337431054 -580.603235493533 -0.000022828242 -580.603239266104 -0.000003772571 -580.603339610224 -0.000100344121 -580.603340098300 -0.000000488076 -580.603339999660 0.000000098640 -580.603340135238 -0.000000135578 -580.603340136785 -0.000000001548 -580.603340136888 -0.000000000102 -580.603340136890 -0.000000000003 -580.603340136892 -0.000000000001 -580.603340137 16 5.784579596547e+02 -3.149064869265e+03 1.090804006225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.53876327e-01 2.70803308e-01 3.37610647e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014836110 -0.027636049 -0.014677688 0.005507512 0.007865350 0.005741462 0.003639974 0.005019194 -0.008359609 0.001912188 -0.001381678 -0.002721445 0.003933186 0.001998925 0.002111252 0.003955462 -0.000937168 0.001332715 0.004406813 0.002859951 -0.002453838 -0.003870793 0.012160180 0.003074477 0.022730831 -0.017547192 0.007879684 -0.006530252 0.010282479 0.009170262 -0.007032463 -0.005913462 -0.016813889 -0.003884795 0.010324167 0.006579186 -0.006092106 -0.002642130 -0.008602953 -0.012132078 0.006067621 -0.003225714 -0.004538447 -0.000991561 -0.006093912 -0.000028358 0.000138357 0.008494576 -0.008973833 -0.000477503 0.001157276 -0.002427263 -0.007462845 -0.001982611 0.000372924 0.001241900 0.009597547 -0.000009991 0.007769591 0.000845510 -0.001264565 -0.000291080 -0.007819556 -0.000825467 -0.001051661 -0.007710637 0.006635689 -0.004119448 0.000945932 0.006835713 0.003396453 -0.002662666 0.001614686 0.001021711 0.008020501 0.004553854 0.010614771 0.009615136 0.009210021 -0.010754338 0.004697811 0.004641747 0.000492368 0.005120526 0.005009007 -0.005885885 0.001645190 -0.002467899 0.005233479 0.003569728 -0.003846345 -0.002377132 -0.005077682 -0.006198841 0.002982636 -0.001396571 0.027636049 0.007296497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -580.616239957117 -580.616251618325 -0.000011661208 -580.616251599420 0.000000018905 -580.616251663194 -0.000000063774 -580.616251669829 -0.000000006635 -580.616251671025 -0.000000001196 -580.616251671071 -0.000000000046 -580.616251671071 0.000000000000 -580.616251671 8 5.774790025070e+02 -3.115446583413e+03 1.074543002580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.88641 0.07150 0.11707 0.17058 1.17442 0.81417 0.75504 0.53395 0.89253 0.83876 0.87037 0.16856 0.13415 0.05979 0.51477 0.24733 0.51247 0.30927 0.51493 0.25147 0.51592 0.29614 0.51274 0.28748 0.51491 0.28620 0.51318 0.29143 0.51323 0.28960 0.51497 0.28547 0.51522 0.28239 0.51333 0.29880 0.51635 0.28291 0.49003 0.17434 0.51645 0.25522 0.51328 0.22818 0.51645 0.26020 0.51635 0.26163 0.51616 0.25797 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.458580 -0.042867 -0.446523 -0.462603 -0.399650 -0.406234 -0.384335 -0.289976 0.507432 -0.448804 -0.374134 -0.232869 -0.232316 -0.241748 0.237897 0.178255 0.233596 0.187933 0.199788 0.198888 0.195391 0.197174 0.199564 0.202392 0.187870 0.200740 0.335631 0.228323 0.258534 0.223341 0.222016 0.225873 0.00000 7.82206498e-01 3.93096910e-01 1.04255095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9882 0.9992 0.2650 2.2408 -81.1467 -86.8894 -81.4312 -6.9337 3.4806 2.3520 2.0091 -3.7336 1.7245 -6.9337 3.4806 2.3520 -40.7725 -5.2771 -2.8648 2.8501 11.4617 -13.5239 -11.4920 -3.6148 3.0319 -11.8908 -3426.0769 -803.8189 -381.6380 -74.8427 70.2781 -38.5795 6.9964 26.1660 20.6440 -705.3769 -630.0767 -193.9678 19.1230 8.5791 0.0303 0 -580.6162517 5.293E-9 1.475E-5 1.4937114,-2.7758582,1.2821468,-5.1550318,2.5877602,1.7486257 C01 [X(C13H18O1)] 0.7822065 0.3930969 0.1042551 @ 0.000024951 -0.000064343 0.000013022 0.000024568 0.000008611 -0.000027127 0.000004265 -0.000010234 0.000002480 0.000002096 -0.000001515 0.000011671 -0.000019475 0.000008334 0.000011537 -0.000007558 -0.000003690 0.000010851 0.000018525 -0.000001892 -0.000013327 -0.000054664 0.000078292 0.000027173 0.000011272 0.000004703 -0.000002069 0.000000738 0.000020265 -0.000001868 -0.000002500 -0.000004837 0.000001753 0.000003776 0.000003800 -0.000003336 0.000003327 0.000000628 -0.000000102 -0.000000598 -0.000001082 -0.000004932 -0.000002251 -0.000006088 0.000016322 -0.000000248 0.000002912 -0.000008419 0.000005878 0.000001228 -0.000004747 -0.000001468 0.000005897 0.000008817 0.000001715 -0.000000632 -0.000002424 0.000001936 -0.000007886 -0.000015816 0.000005318 -0.000006406 -0.000005121 0.000002741 -0.000006809 0.000007418 -0.000002977 -0.000002646 0.000002998 -0.000001182 -0.000011513 0.000007571 -0.000004142 -0.000000806 -0.000000785 -0.000001360 -0.000013913 -0.000017769 -0.000008255 -0.000001533 0.000005590 -0.000004538 0.000002715 -0.000008783 0.000000604 0.000002018 0.000007016 -0.000003464 0.000005588 -0.000012915 -0.000002048 -0.000002383 0.000003291 0.000005017 0.000003219 -0.000007970 172.13849999999996 AuxInfo=1/0/N:14,7,12,13,5,6,10,11,3,4,9,2,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:32OCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000095668 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,7,12,13,5,6,10,11,3,4,9,2,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:32OCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2762.inp" -scrdir="/scratch/" chk=000095668-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 000095668 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000107 0.000031 0.045574 0.017732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.264194e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 882.8083395552 176 408 176 52 52 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 32 32 32 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 0 172.13849999999996 AuxInfo=1/0/N:14,7,12,13,5,6,10,11,3,4,9,2,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:32OCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.515999 0.000000 3.877653 1.550999 0.000000 2.947109 1.552269 2.544343 0.000000 5.083535 2.571000 1.546939 2.979893 0.000000 4.416185 2.571634 2.975965 1.548323 2.544044 0.000000 5.309682 3.013118 2.554944 2.559020 1.546229 1.545630 0.000000 1.479966 1.562906 2.564072 2.577611 3.951187 3.960376 4.451627 0.000000 2.397671 2.567001 3.117633 3.931944 4.540488 5.135153 5.428933 1.521525 0.000000 3.616058 3.517879 3.495704 4.902595 4.956605 6.032473 6.015467 2.557632 1.415443 0.000000 2.828794 3.291474 4.035876 4.617507 5.234966 5.697959 6.155698 2.544628 1.417749 2.441482 0.000000 4.757179 4.722454 4.600085 6.188717 5.926183 7.230200 7.145749 3.857977 2.458519 1.414200 2.824389 0.000000 4.184662 4.554563 5.023234 5.963288 6.162059 6.952492 7.264527 3.845940 2.455957 2.820112 1.411702 2.444699 0.000000 4.989510 5.150225 5.263212 6.641975 6.469443 7.635468 7.707272 4.364598 2.843442 2.449383 2.451561 1.413493 1.415516 0.000000 2.796912 1.111034 2.174928 2.171612 2.828824 2.828064 3.400796 2.172646 2.727022 3.846021 2.951097 4.831103 4.152243 4.959294 0.000000 4.119797 2.180660 1.112136 2.821522 2.178219 3.383488 2.827106 2.774365 3.474057 3.585750 4.643512 4.794844 5.630154 5.696781 3.089552 0.000000 4.191373 2.189796 1.105776 3.506138 2.189168 3.982265 3.513530 2.792192 2.758091 2.863692 3.596237 3.746991 4.333908 4.399417 2.502791 1.780253 0.000000 2.617679 2.199819 3.511881 1.109003 3.977767 2.172025 3.505624 2.838726 4.193981 5.351718 4.653529 6.603229 6.047982 6.901243 2.493237 3.843479 4.357616 0.000000 3.212969 2.185118 2.831960 1.112410 3.401181 2.183204 2.843394 2.785411 4.246231 5.015199 5.174461 6.389432 6.513122 7.037114 3.089301 2.654273 3.838967 1.791526 0.000000 6.000685 3.525314 2.186339 3.985647 1.107338 3.508528 2.192760 4.746065 5.178862 5.324064 5.946387 6.180939 6.726518 6.832540 3.833753 2.496843 2.519720 5.028261 4.229127 0.000000 5.295637 2.850302 2.180735 3.390768 1.109701 2.822921 2.179392 4.285574 4.683558 5.230855 5.083386 6.043672 5.917835 6.354459 2.656710 3.092830 2.504856 4.204452 4.080973 1.779458 0.000000 4.629433 2.848181 3.385503 2.178346 2.819683 1.109720 2.177391 4.292118 5.281581 6.295235 5.574847 7.371308 6.765406 7.579567 2.652840 4.064670 4.214673 2.473521 3.093670 3.831603 2.644723 0.000000 5.015284 3.526559 3.982104 2.187890 3.509376 1.107375 2.193295 4.759808 6.056347 6.971675 6.635202 8.221631 7.936955 8.651726 3.832420 4.210518 5.030724 2.502929 2.499255 4.357830 3.834631 1.780058 0.000000 6.318994 4.018338 3.517212 3.518941 2.193431 2.190448 1.107243 5.508711 6.423586 7.005440 7.050479 8.064658 8.104575 8.566666 4.227149 3.837884 4.357647 4.340911 3.851153 2.540013 2.503135 2.499619 2.536269 0.000000 5.537209 3.420994 2.833776 2.839684 2.180300 2.180280 1.110040 4.633616 5.709360 6.144788 6.633699 7.351723 7.765310 8.085404 4.081145 2.652464 3.837788 3.841066 2.672724 2.504524 3.092743 3.091737 2.506798 1.780962 0.000000 2.130465 2.176780 2.730904 2.865356 4.175445 4.263690 4.570224 1.114540 2.164434 2.652261 3.440566 4.058458 4.609647 4.860724 3.078246 2.472250 3.048346 3.283914 2.624413 4.820817 4.756486 4.835234 4.952581 5.673251 4.481527 0.000000 0.990532 2.687822 4.087302 2.556690 5.145295 4.038481 5.078465 2.025732 3.266595 4.409976 3.783971 5.639388 5.159680 5.953659 3.112685 4.218899 4.627555 2.038998 2.678693 6.097916 5.446074 4.367232 4.447414 6.068818 5.221454 2.384067 0.000000 3.954952 3.671829 3.397663 4.891011 4.877195 6.013334 5.845797 2.765391 2.177779 1.097434 3.436751 2.178115 3.917467 3.441781 4.267695 3.146636 2.909662 5.468847 4.773929 5.120549 5.369310 6.455329 6.886723 6.862159 5.780880 2.410201 4.577350 0.000000 2.550750 3.273479 4.334305 4.363367 5.374900 5.401457 6.101964 2.729947 2.170061 3.428940 1.094934 3.918900 2.183206 3.447053 2.722127 5.034750 4.112551 4.172491 5.057409 6.226654 5.120951 5.147605 6.265314 6.948207 6.671997 3.773293 3.419759 4.334654 0.000000 5.706425 5.571064 5.229511 7.011411 6.513504 8.015600 7.776251 4.734497 3.448549 2.178486 3.920351 1.095990 3.439862 2.179804 5.772108 5.275027 4.333183 7.508904 7.108561 6.605097 6.708267 8.225777 9.000976 8.677408 7.888452 4.745917 6.544707 2.504756 5.014763 0.000000 4.845907 5.319908 5.884220 6.658424 6.895091 7.569884 7.973176 4.719511 3.446974 3.916197 2.176002 3.438468 1.096133 2.179844 4.744048 6.583807 5.218931 6.628588 7.308655 7.496415 6.509195 7.244913 8.538330 8.747041 8.567652 5.571666 5.800994 5.013508 2.515180 4.346756 0.000000 6.048718 6.207555 6.242072 7.712692 7.374128 8.656761 8.676153 5.460578 3.939445 3.443620 3.445062 2.181079 2.183466 1.096005 5.961036 6.681340 5.311729 7.970292 8.122931 7.660419 7.199138 8.554201 9.690057 9.492788 9.074379 5.936746 7.021919 4.347801 4.354582 2.513715 2.513757 0.000000 C13H18O 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 0 172.13849999999996 AuxInfo=1/0/N:14,7,12,13,5,6,10,11,3,4,9,2,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:32OCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3460227 0.3778833 0.3348377 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= 7260 NPrTT= 36394 LenC2= 6793 LenP2D= 22959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.00D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.327143858852 -580.406491447169 -0.079347588316 -580.607534415935 -0.201042968767 -580.611153071001 -0.003618655066 -580.615705697141 -0.004552626140 -580.616032405978 -0.000326708837 -580.616055163657 -0.000022757679 -580.616060563994 -0.000005400337 -580.616224624426 -0.000164060432 -580.616224912806 -0.000000288380 -580.616224873123 0.000000039683 -580.616224951773 -0.000000078650 -580.616224957570 -0.000000005797 -580.616224957676 -0.000000000106 -580.616224957695 -0.000000000019 -580.616224957693 0.000000000003 -580.616224958 16 5.774790435591e+02 -3.115446588727e+03 1.074542980655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095548. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.51D-15 1.01D-09 XBig12= 2.01D+02 5.83D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.51D-15 1.01D-09 XBig12= 3.65D+01 1.34D+00. 96 vectors produced by pass 2 Test12= 6.51D-15 1.01D-09 XBig12= 1.16D-01 3.90D-02. 96 vectors produced by pass 3 Test12= 6.51D-15 1.01D-09 XBig12= 1.93D-05 5.48D-04. 47 vectors produced by pass 4 Test12= 6.51D-15 1.01D-09 XBig12= 3.70D-09 4.59D-06. 3 vectors produced by pass 5 Test12= 6.51D-15 1.01D-09 XBig12= 2.43D-13 3.30D-08. 1 vectors produced by pass 6 Test12= 6.51D-15 1.01D-09 XBig12= 2.65D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 435 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.006 17.353 121.458 -9.973 11.565 117.940 252.069 42.489 210.749 -28.362 37.322 234.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1718.800S 2017-06-20T17:15:03.000+02:00 -18.75359 -9.94927 -9.90634 -9.90130 -9.90047 -9.90011 -9.90005 -9.89974 -9.89584 -9.89522 -9.89231 -9.88886 -9.88843 -9.88780 -0.92158 -0.77163 -0.75265 -0.69930 -0.66848 -0.66725 -0.66400 -0.60081 -0.54635 -0.54101 -0.53730 -0.51037 -0.49311 -0.45508 -0.44864 -0.42789 -0.40408 -0.39381 -0.38666 -0.38629 -0.37323 -0.36627 -0.35949 -0.34995 -0.33279 -0.32978 -0.31105 -0.30051 -0.29776 -0.29537 -0.29389 -0.27964 -0.27278 -0.26084 -0.25612 -0.22011 -0.21836 -0.20830 -0.03354 -0.03121 0.04490 0.08821 0.08995 0.09922 0.10184 0.10508 0.11189 0.11897 0.12447 0.13252 0.13604 0.14233 0.15220 0.15384 0.16603 0.17013 0.18045 0.18675 0.18945 0.19286 0.19711 0.20283 0.20903 0.21190 0.21519 0.22227 0.23052 0.24113 0.25357 0.26159 0.27816 0.28952 0.29542 0.29871 0.30208 0.31217 0.32065 0.32913 0.34394 0.35011 0.35414 0.36030 0.36480 0.37019 0.37782 0.38404 0.38902 0.40531 0.41228 0.41878 0.42686 0.43316 0.44525 0.44930 0.46069 0.47410 0.48448 0.49587 0.50561 0.52037 0.53110 0.53515 0.56815 0.59992 0.60141 0.62132 0.63205 0.64308 0.67465 0.68897 0.71382 0.71837 0.74719 0.77673 0.80099 0.82039 0.85932 0.87674 0.91442 0.92409 0.94410 0.95574 0.96530 0.97476 0.98422 1.01864 1.02771 1.05174 1.07577 1.07924 1.10844 1.11401 1.12768 1.15603 1.16614 1.17286 1.18077 1.20505 1.23394 1.24635 1.28142 1.32167 1.35723 1.37956 1.45890 1.47139 1.52142 1.75174 22.33329 22.47773 22.54429 22.56307 22.60049 22.60309 22.64884 22.66960 22.67919 22.69170 22.69635 22.70124 22.78725 41.54207 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.458578 -0.042950 -0.446549 -0.462515 -0.399597 -0.406277 -0.384333 -0.289977 0.507494 -0.448771 -0.374117 -0.232887 -0.232311 -0.241755 0.237918 0.178256 0.233592 0.187907 0.199761 0.198881 0.195382 0.197181 0.199573 0.202394 0.187875 0.200729 0.335633 0.228308 0.258511 0.223343 0.222006 0.225872 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 O C C C C C C C C C C C C C -0.122945 0.194968 -0.034701 -0.074846 -0.005335 -0.009523 0.005936 -0.089248 0.507494 -0.220463 -0.115606 -0.009544 -0.010304 -0.015883 0.00000 7.80047087e-01 -3.88698111e-01 -1.32817162e-01 1.68006114e+02 1.73530366e+01 1.21457721e+02 -9.97337083e+00 1.15649290e+01 1.17939753e+02 -20.0030 -4.6011 0.0002 0.0005 0.0007 3.0994 29.1627 40.8277 64.2691 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 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 29.1016 40.7560 64.2517 115.6681 195.5506 204.1263 218.4316 248.6983 304.3619 308.7577 331.7627 381.0632 404.0121 412.6780 429.7425 480.4643 529.2157 567.7478 611.3502 616.3732 704.5854 764.3868 787.4450 797.6853 803.8830 844.0039 855.0699 889.9550 895.7082 915.8119 922.5923 948.9325 976.5285 978.6495 990.3628 994.7576 1025.3148 1052.3414 1055.3698 1069.8600 1079.6188 1082.3446 1115.6602 1133.2775 1159.1406 1171.2611 1184.5615 1185.1499 1204.7575 1230.3580 1258.5176 1261.4764 1276.5939 1304.4349 1318.8401 1325.3327 1335.6350 1336.5012 1338.5447 1340.9430 1357.3320 1372.3081 1390.0475 1439.9230 1462.3693 1462.8814 1464.6947 1470.2090 1477.9348 1483.8905 1594.6714 1614.9140 2921.8995 2939.4174 2948.6273 2965.3580 2966.8999 2968.0552 2972.3328 3008.1113 3027.5309 3028.8302 3036.9417 3043.4246 3113.4616 3124.1257 3137.5647 3152.3918 3164.1898 3563.9101 3.0682 3.7130 4.1272 3.0955 4.4054 3.9135 1.8084 2.8934 2.0215 1.2781 3.8340 3.7767 2.8291 2.0217 3.0421 2.3247 3.3104 2.2337 5.1297 6.2093 1.7341 1.9180 1.4873 2.8005 2.4903 2.1599 1.2488 1.7229 1.6695 1.9523 1.5321 2.4074 1.4132 4.0879 4.4957 1.4378 2.1996 1.8161 1.4517 2.2952 1.5157 1.4850 2.5116 1.9276 1.5450 1.0541 1.3945 1.1296 1.4626 1.3995 1.2808 1.2356 1.2772 1.2480 1.3669 1.2877 1.2939 1.3530 1.4979 1.5107 1.4750 2.2034 3.3128 2.1302 1.0849 1.0889 1.0900 1.0820 1.0951 2.3897 6.1320 6.1308 1.0832 1.0605 1.0676 1.0620 1.0653 1.0642 1.0786 1.0974 1.0958 1.1001 1.0980 1.1012 1.0865 1.0868 1.0923 1.0958 1.1003 1.0654 0.0015 0.0036 0.0100 0.0244 0.0993 0.0961 0.0508 0.1054 0.1103 0.0718 0.2486 0.3231 0.2721 0.2029 0.3310 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