Gaussian 09 GINC-KIMIK2069 CBGUSER 000256357 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:13,14,15,5,3,9,10,11,12,4,7,6,8,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s1s6;s2;s6;s6;s8s9;s8s10;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31380.inp" -scrdir="/scratch/" chk=000256357.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256357 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 4 7 8 14 15 4 5 16 17 18 19 13 20 21 7 9 10 22 23 11 12 11 24 12 25 26 27 28 29 30 31 32 33 34 35 36 1.4496 1.4502 1.4308 1.4902 1.4904 1.5291 1.5324 1.1087 1.1083 1.1031 1.1031 1.5268 1.108 1.108 1.5027 1.4019 1.4014 1.1053 1.1067 1.414 1.4143 1.3923 1.0934 1.393 1.0891 1.0872 1.0872 1.0963 1.0963 1.0957 1.1045 1.1009 1.102 1.1043 1.102 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 14 4 4 4 5 5 16 1 1 1 3 3 18 3 3 3 13 13 20 7 7 9 1 1 1 6 6 22 2 2 11 6 6 11 6 6 12 8 8 9 8 8 10 5 5 5 28 28 29 2 2 2 31 31 32 2 2 2 34 34 35 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 14 15 15 5 16 17 16 17 17 3 18 19 18 19 19 13 20 21 20 21 21 9 10 10 6 22 23 22 23 23 11 12 12 11 24 24 12 25 25 9 26 26 10 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 113.2283 116.0538 115.9769 111.1044 111.3369 109.3197 109.4176 110.7873 110.7732 105.0062 103.2765 109.1713 109.1674 112.5575 112.5053 109.8961 111.4773 109.9707 109.9622 109.6474 109.6397 105.9948 120.8306 119.9515 119.2135 106.0032 108.6441 108.8595 112.2195 111.1295 109.8376 120.7051 120.4005 118.591 120.7209 119.0185 120.257 120.6323 120.1279 119.2398 120.3897 120.5956 119.0102 120.4501 120.4488 119.0968 111.612 111.601 111.2204 107.2791 107.4501 107.4478 109.3699 113.9117 109.4083 108.5253 106.8047 108.5763 109.4221 109.3936 113.8709 106.8166 108.525 108.5709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 14 14 15 15 8 8 8 15 15 15 8 8 8 14 14 14 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 9 9 9 10 10 10 7 7 10 10 7 7 9 9 2 2 12 12 2 2 11 11 6 6 24 24 6 6 25 25 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 7 7 7 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 3 18 19 6 22 23 11 12 11 12 31 32 33 31 32 33 34 35 36 34 35 36 1 18 19 1 18 19 1 18 19 13 20 21 13 20 21 13 20 21 28 29 30 28 29 30 28 29 30 1 22 23 1 22 23 11 24 11 24 12 25 12 25 9 26 9 26 10 27 10 27 8 26 8 26 8 27 8 27 -179.6934 60.3514 -59.8005 -178.2882 60.9176 -58.6676 -25.384 161.0321 -158.5447 27.8714 58.1423 -63.4777 174.808 -166.5169 71.863 -49.8513 -57.889 -174.5904 63.7412 166.7332 50.0318 -71.6366 179.3557 -63.039 61.7803 56.6246 174.2299 -60.9508 -57.8633 59.742 -175.4387 179.9448 58.1139 -58.2398 -58.1712 179.9978 63.6441 57.9457 -63.8852 179.7611 -60.0812 59.9507 179.9296 61.9366 -178.0315 -58.0526 177.917 -62.0511 57.9278 23.881 142.3323 -94.2415 -156.8948 -38.4435 84.9828 179.3042 -1.3778 0.0743 179.3924 -179.0383 0.9726 0.1985 -179.7906 -173.0993 6.1198 0.5988 179.8178 173.3894 -5.8535 -0.3284 -179.5714 -0.4778 -179.7091 -179.7874 0.9813 -0.0671 179.186 179.9221 -0.8248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 7486 LenP2D= 23998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.85D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00070 0.00253 0.00331 0.00421 0.00441 0.00479 0.00713 0.01005 0.01349 0.01533 0.01581 0.02027 0.02072 0.02097 0.02116 0.02136 0.02191 0.02919 0.03547 0.03569 0.04739 0.04840 0.05458 0.05495 0.05569 0.05809 0.06654 0.06895 0.06927 0.07167 0.07318 0.07463 0.08047 0.08326 0.10833 0.11229 0.11946 0.12188 0.12965 0.13460 0.14617 0.15440 0.15901 0.15950 0.15961 0.15989 0.15995 0.16012 0.16034 0.16069 0.16081 0.16339 0.16549 0.20561 0.21838 0.21942 0.22014 0.22328 0.23037 0.23291 0.23501 0.24101 0.25392 0.27788 0.28814 0.29488 0.30012 0.31838 0.32499 0.32740 0.32756 0.32805 0.32823 0.33039 0.33104 0.33199 0.33254 0.33351 0.33395 0.33492 0.33529 0.33715 0.33821 0.34092 0.34137 0.34219 0.34352 0.34471 0.34850 0.34989 0.36405 0.38036 0.39185 0.40532 0.41927 0.43583 0.45032 0.45480 0.46870 0.49025 0.57222 RFO step: Lambda=-4.61831675D-08. 1 2 3 0.00152834 0.00000202 0.00000000 0.00000113 0.00000026 0.00000026 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 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 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 2.77359 2.78823 2.64901 2.77122 2.77034 2.89425 2.92232 2.09210 2.09281 2.10823 2.10693 2.91765 2.09646 2.09663 2.85673 2.67861 2.67324 2.10294 2.10919 2.70735 2.70320 2.65706 2.07050 2.66318 2.07467 2.06713 2.06699 2.09043 2.09036 2.08917 2.09722 2.09759 2.08193 2.09698 2.08182 2.09812 1.95459 2.09517 2.09331 2.09440 1.96393 1.89875 1.89682 1.92019 1.91839 1.86280 1.88335 1.91870 1.92282 1.93153 1.92887 1.87894 1.96456 1.90975 1.91073 1.91021 1.90948 1.85595 2.11043 2.11784 2.05459 1.90806 1.92133 1.89060 1.92906 1.93837 1.87590 2.11571 2.11744 2.05003 2.12046 2.07455 2.08791 2.12455 2.08654 2.07209 2.11060 2.09888 2.07370 2.10603 2.10234 2.07477 1.93647 1.93637 1.94540 1.87796 1.88246 1.88253 1.95291 1.95431 1.91033 1.88005 1.88136 1.88207 1.95065 1.91093 1.95587 1.88099 1.88038 1.88222 -3.13928 1.03588 -1.03205 -3.01382 1.14720 -0.89936 -0.02002 3.11685 -3.13492 0.00195 1.06371 -1.04910 -3.13517 -2.10459 2.06579 -0.02028 -1.04011 -3.12292 1.07261 2.12816 0.04535 -2.04231 -3.12158 -1.02159 1.05817 1.02917 3.12916 -1.07427 -0.99279 1.10720 -3.09623 -3.13771 1.01755 -1.01002 -1.01745 3.13781 1.11024 1.02895 -1.09897 -3.12655 -1.04371 1.04289 3.14120 1.08395 -3.11263 -1.01433 3.11108 -1.08550 1.01280 0.82158 2.93907 -1.26364 -2.34796 -0.23047 1.85002 3.10720 -0.05944 -0.00744 3.10911 -3.09999 0.04555 0.01452 -3.12312 -3.13387 0.01061 0.01227 -3.12644 3.14084 -0.01189 -0.00531 3.12514 -0.00598 3.13276 -3.12234 0.01641 -0.00822 -3.13884 3.12946 -0.00117 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00004 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0.00022 0.00015 0.00019 -0.00012 -0.00010 -0.00011 -0.00006 -0.00004 -0.00005 -0.00008 -0.00006 -0.00007 0.00046 0.00038 0.00046 0.00056 0.00048 0.00055 -0.00006 -0.00018 -0.00015 -0.00028 0.00005 0.00006 0.00015 0.00016 0.00017 0.00038 0.00013 0.00033 -0.00017 -0.00043 -0.00013 -0.00038 0.00001 -0.00019 0.00014 -0.00006 -0.00001 0.00024 -0.00002 0.00024 0.00000 -0.00003 0.00000 0.00005 0.00001 -0.00005 -0.00005 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00002 0.00005 -0.00005 -0.00001 0.00005 0.00004 0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00011 0.00004 0.00008 -0.00007 -0.00002 -0.00013 0.00014 0.00002 0.00001 -0.00002 -0.00010 -0.00007 0.00010 0.00003 -0.00001 0.00005 -0.00003 0.00001 -0.00003 -0.00002 0.00007 -0.00001 0.00008 -0.00011 0.00001 -0.00006 0.00000 0.00010 0.00007 -0.00012 0.00001 -0.00002 0.00006 -0.00004 -0.00001 -0.00006 0.00007 -0.00003 -0.00001 0.00004 0.00002 -0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00009 -0.00017 0.00006 0.00002 0.00005 -0.00004 0.00007 0.00005 -0.00019 0.00012 0.00000 -0.00005 0.00147 0.00153 0.00146 0.00040 0.00035 0.00028 0.00132 0.00127 -0.00113 -0.00118 0.00179 0.00182 0.00195 0.00425 0.00428 0.00441 -0.00127 -0.00150 -0.00134 -0.00372 -0.00395 -0.00380 -0.00005 -0.00018 -0.00011 0.00004 -0.00009 -0.00002 0.00006 -0.00008 -0.00001 0.00023 0.00027 0.00028 0.00006 0.00010 0.00011 0.00005 0.00009 0.00011 0.00012 0.00014 0.00011 0.00010 0.00012 0.00009 0.00012 0.00014 0.00011 -0.00135 -0.00134 -0.00136 -0.00181 -0.00180 -0.00182 -0.00043 -0.00026 0.00001 0.00019 0.00025 0.00029 -0.00020 -0.00016 -0.00028 -0.00035 -0.00023 -0.00030 0.00010 0.00022 0.00005 0.00017 0.00020 0.00027 0.00003 0.00010 0.00017 0.00005 0.00013 0.00001 -0.00002 -0.00004 0.00002 0.00003 0.00000 -0.00004 -0.00006 0.00002 0.00003 -0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00006 -0.00001 0.00005 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00007 0.00009 -0.00013 0.00002 -0.00008 0.00007 0.00002 0.00007 -0.00012 -0.00014 -0.00004 0.00009 0.00002 -0.00004 0.00010 -0.00002 0.00003 -0.00006 0.00002 0.00006 -0.00003 0.00012 -0.00015 0.00002 -0.00009 0.00000 0.00006 -0.00004 0.00000 0.00007 -0.00002 0.00007 -0.00006 -0.00002 -0.00010 0.00012 -0.00003 -0.00003 0.00006 0.00003 -0.00006 0.00003 0.00006 -0.00008 0.00002 0.00005 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00015 0.00003 0.00007 0.00002 0.00000 0.00002 0.00003 -0.00009 0.00011 -0.00002 -0.00005 0.00201 0.00209 0.00193 0.00089 0.00099 0.00087 0.00071 0.00070 -0.00079 -0.00080 0.00209 0.00208 0.00215 0.00359 0.00358 0.00365 -0.00100 -0.00117 -0.00107 -0.00250 -0.00267 -0.00257 0.00010 -0.00002 0.00010 0.00012 0.00000 0.00012 0.00026 0.00014 0.00026 0.00043 0.00040 0.00045 0.00036 0.00033 0.00038 0.00027 0.00024 0.00029 0.00000 0.00003 0.00000 0.00004 0.00007 0.00004 0.00005 0.00007 0.00004 -0.00089 -0.00096 -0.00090 -0.00125 -0.00132 -0.00126 -0.00049 -0.00044 -0.00014 -0.00009 0.00030 0.00035 -0.00005 0.00000 -0.00011 0.00002 -0.00010 0.00003 -0.00007 -0.00021 -0.00008 -0.00021 0.00021 0.00008 0.00017 0.00004 0.00016 0.00029 0.00011 0.00024 2.77357 2.78819 2.64903 2.77124 2.77034 2.89421 2.92226 2.09211 2.09284 2.10819 2.10694 2.91761 2.09646 2.09665 2.85670 2.67860 2.67324 2.10296 2.10912 2.70734 2.70325 2.65709 2.07049 2.66316 2.07469 2.06712 2.06696 2.09044 2.09037 2.08917 2.09722 2.09755 2.08194 2.09699 2.08182 2.09810 1.95457 2.09524 2.09340 2.09427 1.96395 1.89867 1.89689 1.92022 1.91846 1.86268 1.88321 1.91866 1.92291 1.93155 1.92884 1.87904 1.96454 1.90978 1.91067 1.91023 1.90954 1.85591 2.11055 2.11769 2.05461 1.90797 1.92133 1.89066 1.92902 1.93837 1.87597 2.11569 2.11752 2.04997 2.12044 2.07445 2.08802 2.12452 2.08651 2.07215 2.11063 2.09882 2.07373 2.10608 2.10226 2.07479 1.93652 1.93636 1.94540 1.87796 1.88243 1.88251 1.95295 1.95417 1.91036 1.88012 1.88138 1.88207 1.95067 1.91096 1.95578 1.88111 1.88037 1.88217 -3.13727 1.03797 -1.03012 -3.01293 1.14819 -0.89848 -0.01931 3.11755 -3.13571 0.00115 1.06580 -1.04702 -3.13302 -2.10100 2.06937 -0.01663 -1.04111 -3.12409 1.07154 2.12566 0.04268 -2.04487 -3.12148 -1.02161 1.05827 1.02929 3.12916 -1.07415 -0.99253 1.10734 -3.09597 -3.13728 1.01795 -1.00957 -1.01709 3.13814 1.11062 1.02922 -1.09873 -3.12625 -1.04370 1.04292 3.14120 1.08399 -3.11256 -1.01429 3.11113 -1.08543 1.01285 0.82069 2.93811 -1.26454 -2.34920 -0.23179 1.84875 3.10671 -0.05989 -0.00757 3.10901 -3.09969 0.04590 0.01448 -3.12312 -3.13398 0.01063 0.01217 -3.12641 3.14076 -0.01210 -0.00539 3.12493 -0.00577 3.13284 -3.12217 0.01645 -0.00806 -3.13855 3.12957 -0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.006109 0.001529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.570388e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 4 7 8 14 15 4 5 16 17 18 19 13 20 21 7 9 10 22 23 11 12 11 24 12 25 26 27 28 29 30 31 32 33 34 35 36 1.4677 1.4755 1.4018 1.4665 1.466 1.5316 1.5464 1.1071 1.1075 1.1156 1.1149 1.544 1.1094 1.1095 1.5117 1.4175 1.4146 1.1128 1.1161 1.4327 1.4305 1.4061 1.0957 1.4093 1.0979 1.0939 1.0938 1.1062 1.1062 1.1055 1.1098 1.11 1.1017 1.1097 1.1017 1.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 8 14 4 4 4 5 5 16 1 1 1 3 3 18 3 3 3 13 13 20 7 7 9 1 1 1 6 6 22 2 2 11 6 6 11 6 6 12 8 8 9 8 8 10 5 5 5 28 28 29 2 2 2 31 31 32 2 2 2 34 34 35 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 14 15 15 5 16 17 16 17 17 3 18 19 18 19 19 13 20 21 20 21 21 9 10 10 6 22 23 22 23 23 11 12 12 11 24 24 12 25 25 9 26 26 10 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 111.9895 120.0445 119.9377 120.0002 112.525 108.7901 108.6797 110.0191 109.9156 106.7305 107.9077 109.9336 110.1694 110.6683 110.5162 107.6554 112.561 109.4203 109.4768 109.4471 109.4051 106.3378 120.9187 121.3436 117.7192 109.3237 110.084 108.3233 110.527 111.0607 107.4814 121.221 121.3205 117.458 121.4934 118.8627 119.6284 121.7278 119.5498 118.722 120.9284 120.2571 118.8143 120.6664 120.4553 118.8754 110.9517 110.9459 111.4633 107.5991 107.8568 107.8611 111.8937 111.974 109.454 107.7191 107.7941 107.8344 111.7639 109.4882 112.0631 107.7729 107.738 107.8433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 7 4 4 4 14 14 15 15 8 8 8 15 15 15 8 8 8 14 14 14 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 9 9 9 10 10 10 7 7 10 10 7 7 9 9 2 2 12 12 2 2 11 11 6 6 24 24 6 6 25 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 4 4 4 7 7 7 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 3 18 19 6 22 23 11 12 11 12 31 32 33 31 32 33 34 35 36 34 35 36 1 18 19 1 18 19 1 18 19 13 20 21 13 20 21 13 20 21 28 29 30 28 29 30 28 29 30 1 22 23 1 22 23 11 24 11 24 12 25 12 25 9 26 9 26 10 27 10 27 8 26 8 26 8 27 8 -179.8674 59.3516 -59.132 -172.6791 65.7298 -51.5293 -1.1468 178.5825 -179.6176 0.1117 60.9459 -60.1088 -179.6321 -120.5843 118.361 -1.1622 -59.594 -178.9302 61.4559 121.9345 2.5983 -117.0156 -178.8534 -58.5329 60.6284 58.9672 179.2877 -61.551 -56.8826 63.4379 -177.4008 -179.7776 58.3014 -57.8702 -58.2955 179.7835 63.6119 58.9546 -62.9665 -179.138 -59.8 59.7534 179.9775 62.1059 -178.3407 -58.1166 178.252 -62.1946 58.0294 47.0729 168.3961 -72.401 -134.528 -13.2048 105.9982 178.0294 -3.4059 -0.4261 178.1386 -177.6164 2.6098 0.8322 -178.9416 -179.5576 0.6078 0.703 -179.1315 179.9566 -0.6815 -0.3043 179.0576 -0.3429 179.494 -178.8968 0.9401 -0.4707 -179.8425 179.3049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:13,14,15,5,3,9,10,11,12,4,7,6,8,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s1s6;s2;s6;s6;s8s9;s8s10;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.331520 0.000000 2.336072 8.386029 0.000000 1.449555 7.771664 1.529054 0.000000 3.729449 9.907468 1.532366 2.528084 0.000000 2.358609 4.249837 4.674661 3.693605 6.087211 0.000000 1.450246 5.751269 3.686038 2.421287 4.934213 1.502727 0.000000 4.937188 1.430752 7.057597 6.370483 8.566444 2.823831 4.326436 0.000000 2.682028 3.742370 4.691291 4.110722 6.198640 1.401897 2.526428 2.435086 0.000000 3.647323 3.741539 5.971295 4.882584 7.338212 1.401376 2.514923 2.436741 2.418029 0.000000 4.055459 2.472311 5.978436 5.491463 7.501884 2.428605 3.807880 1.413960 1.392315 2.797257 0.000000 4.753612 2.468900 7.034392 6.094674 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22.2540 2.8340 -22.9397 -2.0761 3.1570 2.1747 -0.8149 -7381.3400 -859.5112 -209.6502 176.0607 -59.8730 115.5379 59.7770 62.2153 42.8498 -1406.1371 -1369.0764 -189.9066 15.2692 21.2346 37.2441 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 0 186.14519999999993 AuxInfo=1/0/N:13,14,15,5,3,9,10,11,12,4,7,6,8,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s1s6;s2;s6;s6;s8s9;s8s10;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.456412 0.000000 2.425347 8.689060 0.000000 1.467718 7.893342 1.531571 0.000000 3.822605 10.191955 1.546428 2.559648 0.000000 2.436892 4.284743 4.855182 3.757055 6.240289 0.000000 1.475467 5.795828 3.766847 2.439865 4.996303 1.511715 0.000000 5.093674 1.401794 7.379951 6.518895 8.864857 2.882959 4.394161 0.000000 2.924818 3.753539 5.104252 4.292316 6.552754 1.417457 2.548821 2.469859 0.000000 3.638979 3.753580 6.042126 4.897151 7.403018 1.414616 2.551700 2.467547 2.423979 0.000000 4.276898 2.469723 6.408458 5.678229 7.887790 2.463430 3.847707 1.432667 1.406055 2.810494 0.000000 4.803847 2.469010 7.190486 6.157399 8.618970 2.466589 3.853859 1.430472 2.815670 1.409294 2.447187 0.000000 4.995409 11.125737 2.570472 3.936623 1.543953 7.420502 6.312650 9.861515 7.565144 8.603047 8.815982 9.735192 0.000000 7.111049 1.466464 9.168787 8.536025 10.673725 5.175690 6.650099 2.484750 4.285072 4.951803 2.879069 3.807683 11.482143 0.000000 7.453661 1.466001 9.755210 8.874866 11.247554 5.176116 6.652365 2.483011 4.952587 4.286694 3.807796 2.877415 12.232637 2.539592 0.000000 2.648187 8.614208 1.107089 2.159551 2.188437 4.968041 4.031149 7.344781 5.261462 6.020427 6.473420 7.116569 2.809855 9.126350 9.616060 0.000000 2.629516 8.419427 1.107467 2.158397 2.187392 4.882466 4.018753 7.172961 4.817619 6.181778 6.050476 7.199405 2.813582 8.731822 9.596804 1.777083 0.000000 2.124928 8.167453 2.190092 1.115626 2.812908 4.039425 2.696557 6.796145 4.485705 5.241030 5.887844 6.490624 4.252336 8.761730 9.191164 3.095667 2.531683 0.000000 2.127383 8.345662 2.187634 1.114942 2.826944 4.122222 2.698151 6.955194 4.942403 5.026051 6.302987 6.374583 4.258210 9.134460 9.186940 2.517866 3.092687 1.800616 0.000000 4.125575 10.419510 2.182447 2.792979 1.109401 6.427410 5.139069 9.084390 6.691998 7.649978 8.051512 8.875369 2.180622 10.867171 11.514086 3.101154 2.538566 2.585881 3.163782 0.000000 4.136486 10.578095 2.183243 2.790513 1.109490 6.491273 5.145926 9.220785 7.018178 7.518613 8.374498 8.807507 2.180144 11.187954 11.530382 2.545115 3.101117 3.134836 2.599128 1.776014 0.000000 2.131448 6.280635 4.130464 2.751310 5.218257 2.168743 1.112829 4.902419 3.459173 2.655550 4.627942 4.061476 6.585612 7.296232 6.936611 4.258330 4.631240 3.140459 2.536814 5.446895 5.129873 0.000000 2.111446 6.260277 4.035253 2.612597 5.066945 2.178004 1.116133 4.887674 2.961965 3.202112 4.256523 4.430603 6.465251 7.046577 7.152412 4.560749 4.218726 2.381252 2.942748 4.965951 5.255323 1.797321 0.000000 2.672878 4.635029 4.502003 3.884204 5.910899 2.170025 2.744714 3.458624 1.095660 3.416649 2.168105 3.911135 6.838798 4.914083 5.927411 4.784801 4.034221 3.981864 4.728618 5.983683 6.513644 3.805393 2.981012 0.000000 3.953789 4.629320 6.254964 5.015970 7.506728 2.176772 2.763384 3.452555 3.423922 1.097870 3.908231 2.162982 8.774944 5.922810 4.906565 6.196195 6.576013 5.394603 4.899976 7.780873 7.460210 2.407235 3.404177 4.329888 0.000000 4.928673 2.722348 6.835183 6.277908 8.300018 3.441686 4.706087 2.197367 2.157810 3.904018 1.093875 3.448205 9.103504 2.528572 4.181918 6.927232 6.313904 6.436091 7.022145 8.430129 8.899966 5.579184 5.028842 2.474993 5.001765 0.000000 5.727817 2.725520 8.103574 7.035573 9.507297 3.443841 4.712339 2.197453 3.909091 2.161320 3.449750 1.093804 10.642748 4.185292 2.531103 7.971850 8.186337 7.396553 7.133203 9.793721 9.614161 4.722698 5.288147 5.004458 2.465096 4.371945 0.000000 5.144227 10.968507 2.835072 4.260253 2.197484 7.488648 6.513498 9.759563 7.425469 8.752267 8.610370 9.793557 1.106208 11.187161 12.159240 3.168567 2.626699 4.475595 4.821968 2.545835 3.106594 6.955854 6.627055 6.589658 9.055654 8.768726 10.757655 0.000000 5.151672 11.118389 2.834601 4.257595 2.197381 7.542356 6.517647 9.885687 7.720715 8.635593 8.913092 9.730207 1.106169 11.498965 12.173086 2.622321 3.175126 4.814562 4.469058 3.106836 2.545718 6.707981 6.846575 7.075349 8.778803 9.222047 10.592016 1.785290 0.000000 5.943045 12.172124 3.535154 4.756481 2.203437 8.374158 7.184724 10.889508 8.568247 9.546665 9.846776 10.722385 1.105539 12.542685 13.270462 3.826950 3.829316 4.940304 4.951803 2.527506 2.526349 7.395007 7.249542 7.835447 9.660868 10.142512 11.617546 1.787715 1.787732 0.000000 7.110303 2.143807 9.130483 8.470836 10.586860 5.222172 6.627175 2.826057 4.202601 5.184658 2.869022 4.185310 11.419895 1.109801 3.291199 9.218074 8.623225 8.559874 9.142402 10.670632 11.157725 7.375812 6.856788 4.695189 6.198733 2.320611 4.690840 11.068965 11.540057 12.452404 0.000000 6.870335 2.144946 8.756711 8.295509 10.274656 5.218173 6.636451 2.821756 4.206507 5.169784 2.874094 4.169851 10.959589 1.109998 3.278764 8.642062 8.263109 8.603328 8.946004 10.534474 10.836463 7.327219 7.125861 4.696086 6.176335 2.333094 4.666357 10.618744 10.918264 12.039131 1.792652 0.000000 8.180943 2.107234 10.246928 9.614683 11.758696 6.193550 7.685778 3.391161 5.369814 5.832700 3.964815 4.576009 12.551725 1.101708 2.576853 10.171604 9.814344 9.851298 10.186010 11.965485 12.261650 8.279063 8.087909 6.015790 6.734874 3.616980 4.737864 12.252016 12.541229 13.618315 1.786817 1.787434 0.000000 7.597672 2.141705 9.977471 8.956886 11.420059 5.205983 6.612926 2.812745 5.168651 4.191220 4.171950 2.854299 12.509764 3.297764 1.109673 9.913724 9.882636 9.190001 9.201249 11.620899 11.646666 6.819958 7.002341 6.186003 4.672959 4.676192 2.314471 12.487252 12.509743 13.512054 3.788907 4.171981 3.369341 0.000000 8.436530 2.107220 10.697447 9.871584 12.204373 6.193811 7.687191 3.390202 5.833055 5.371159 4.576813 3.963157 13.140529 2.577703 1.101651 10.551504 10.476294 10.174684 10.228029 12.465914 12.529770 8.015137 8.162267 6.740676 6.008097 4.735151 3.619163 13.013615 13.073428 14.192077 3.350988 3.354917 2.137771 1.786425 0.000000 7.401204 2.145850 9.659170 8.819852 11.154792 5.235281 6.657255 2.830166 5.188101 4.221887 4.182359 2.884651 12.109884 3.271668 1.110278 9.404578 9.585522 9.256853 9.041705 11.518068 11.368490 6.811445 7.297907 6.196064 4.702071 4.673909 2.342477 12.103136 11.958448 13.152028 4.165665 3.738717 3.334420 1.792990 1.787716 0.000000 1.8242390 0.1647203 0.1552481 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= 185 185 185 185 185 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 7369 LenP2D= 23635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.72D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -636.749972737223 -636.851912039119 -0.101939301896 -637.039664364279 -0.187752325161 -637.043699145817 -0.004034781537 -637.055658506063 -0.011959360247 -637.056215050783 -0.000556544720 -637.056246800103 -0.000031749319 -637.056251110098 -0.000004309995 -637.056209257754 0.000041852344 -637.056209092369 0.000000165385 -637.056209478744 -0.000000386375 -637.056209522073 -0.000000043329 -637.056209525086 -0.000000003013 -637.056209525198 -0.000000000112 -637.056209525207 -0.000000000010 -637.056209525229 -0.000000000021 -637.056209525 16 6.341928329759e+02 -3.372916901090e+03 1.156233330844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 402653184 MDV= 230869011 LenX= 230869011 LenY= 230831706 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72913445e-01 -1.96344975e-01 -2.01807931e-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 8 7 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 0.002857967 0.003308865 -0.000538596 0.003920041 0.004733884 -0.022239595 -0.004345234 -0.004112064 0.000901984 0.007051499 0.014663867 -0.004944799 -0.001832254 -0.000252303 0.000231481 -0.005390921 -0.009341148 0.000916315 -0.001004601 0.007739285 -0.002310496 0.016976732 0.004683045 0.008263501 -0.008179980 0.005653725 0.001988430 -0.000938876 -0.002798361 -0.000352363 0.002800264 0.004743047 -0.000724255 0.006079456 -0.003051205 -0.001835523 -0.005846700 0.001327349 -0.000388761 0.000772872 -0.002337025 0.015703194 0.001040172 -0.001728740 0.015786617 -0.000832587 -0.003333697 0.000112174 -0.000717303 -0.002339452 0.002277215 -0.005644354 -0.002241005 0.005210312 -0.005794332 -0.004718352 -0.002450487 0.000313136 0.000008408 0.001021695 0.000343807 -0.000578844 -0.000818690 0.002502527 -0.006681243 0.000184491 -0.000944482 -0.005108928 0.004181817 -0.000159787 -0.000707605 -0.000722041 -0.001226433 -0.005435125 -0.000572302 -0.000442791 0.003263696 -0.000131289 0.001638024 -0.002796517 -0.000894592 0.002255207 0.004422776 0.004297752 0.002107872 0.000866190 -0.006126091 -0.006943418 -0.000001714 0.000126298 0.002147803 0.000606136 -0.001492741 -0.003108164 -0.000139168 -0.006801605 0.001360651 -0.001334106 -0.000025799 0.002069436 0.001318625 -0.001460518 0.000245350 0.001729089 0.000457381 -0.003130598 -0.000031387 -0.006830118 0.022239595 0.005043279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -637.066961051347 -637.066985937782 -0.000024886435 -637.066985943863 -0.000000006081 -637.066985983719 -0.000000039856 -637.066985991071 -0.000000007352 -637.066985992097 -0.000000001026 -637.066985992191 -0.000000000094 -637.066985992214 -0.000000000023 -637.066985992 8 6.336946200479e+02 -3.344981979542e+03 1.142569252183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 402653184 MDV= 230869011 LenX= 230869011 LenY= 230831706 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.745340 -14.013376 -9.933091 -9.930992 -9.928525 -9.925224 -9.925022 -9.889805 -9.888682 -9.887386 -9.885492 -9.885464 -9.884850 -9.881492 -9.877477 -0.913881 -0.858452 -0.754660 -0.711956 -0.682393 -0.668621 -0.647464 -0.644150 -0.611020 -0.566300 -0.544331 -0.530553 -0.512136 -0.499383 -0.465727 -0.433681 -0.422036 -0.413459 -0.409607 -0.407924 -0.391603 -0.388306 -0.371023 -0.367472 -0.361697 -0.359429 -0.347193 -0.344781 -0.337837 -0.334066 -0.311240 -0.309826 -0.302932 -0.287125 -0.282038 -0.278796 -0.273572 -0.252060 -0.235782 -0.208290 -0.189659 -0.151763 -0.020283 -0.008288 0.070312 0.075807 0.086029 0.093412 0.097439 0.099673 0.104776 0.113466 0.119922 0.137365 0.139687 0.144239 0.145475 0.147711 0.153825 0.158680 0.164079 0.170363 0.172348 0.181087 0.186296 0.187565 0.188114 0.191418 0.200249 0.210437 0.216666 0.220668 0.221571 0.241829 0.242512 0.246456 0.250060 0.254039 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15.954754 15.954142 15.955292 15.954714 15.957374 15.957792 2.464994 1.824648 1.520983 1.386572 1.584514 1.464928 1.559076 1.528435 1.560561 1.624218 1.517591 1.467438 1.243965 1.459731 1.165545 1.298883 0.998987 1.453048 1.377100 1.003337 1.102890 1.182621 1.165901 1.205707 1.151268 0.993548 1.278234 1.268643 1.212673 1.182800 1.504574 1.038177 1.083887 1.205670 1.426548 1.492489 1.059091 2.054650 1.314942 1.135775 2.146073 1.531924 1.352067 1.590500 1.617078 1.436536 1.167119 1.141739 1.123236 1.154380 1.113593 1.434451 1.523845 1.134526 1.232597 1.238716 0.727140 1.152444 1.313720 1.291770 1.125525 1.349945 1.254524 0.911631 1.334008 1.204287 1.380169 1.293813 1.142015 1.093529 1.455474 1.557472 1.124866 1.372568 1.719415 1.502187 1.444592 1.594316 1.237034 1.392288 1.430675 1.705162 1.246797 1.268800 1.412201 1.842637 1.709317 1.127126 1.929565 1.773420 1.677258 1.829970 1.471899 1.438640 1.788840 1.403874 1.814235 2.059899 1.877138 1.669152 1.883073 2.093361 1.884226 1.715126 1.722815 2.384956 2.270807 2.414854 1.936526 2.463843 1.597594 1.885363 2.028836 2.118293 2.369031 3.044681 2.561072 2.137846 2.287548 1.958730 2.223975 2.460394 2.408875 2.723423 3.076721 2.901051 2.866725 2.913041 2.974640 2.933558 2.844537 2.784961 2.991268 2.825280 2.730306 3.046246 2.828524 2.620002 2.680735 2.921713 2.685343 2.584927 2.739040 2.691618 2.610014 2.728647 2.764896 2.718937 2.712864 2.571026 2.564842 2.580499 2.764914 2.868309 2.767658 2.639206 2.900784 2.748433 2.817318 3.098044 3.978577 5.082934 57.409364 57.410230 57.391216 57.409311 57.394140 57.406203 57.407519 57.400459 57.391341 57.376468 57.382602 57.399197 57.381998 80.069912 105.846298 6.336946200479D+02 PT6928.600S 2018-02-24T10:34:13.000+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 O N 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 -0.277826 -0.173168 -0.371228 -0.256111 -0.350450 0.421132 -0.380070 0.464670 -0.408938 -0.458921 -0.353340 -0.364245 -0.701040 -0.648577 -0.646328 0.211250 0.205439 0.188317 0.183817 0.193366 0.193167 0.197912 0.197118 0.266380 0.228721 0.221526 0.217979 0.214459 0.215075 0.217564 0.232036 0.221830 0.223174 0.229967 0.223471 0.221874 0.00000 -9.92522 -9.92502 -9.88981 -9.88868 -9.88739 -9.88549 -9.88546 -9.88485 -9.88149 -9.87748 -0.91388 -0.85845 -0.75466 -0.71196 -0.68239 -0.66862 -0.64746 -0.64415 -0.61102 -0.56630 -0.54433 -0.53055 -0.51214 -0.49938 -0.46573 -0.43368 -0.42204 -0.41346 -0.40961 -0.40792 -0.39160 -0.38831 -0.37102 -0.36747 -0.36170 -0.35943 -0.34719 -0.34478 -0.33784 -0.33407 -0.31124 -0.30983 -0.30293 -0.28712 -0.28204 -0.27880 -0.27357 -0.25206 -0.23578 -0.20829 -0.18966 -0.15176 -0.02028 -0.00829 0.07031 0.07581 0.08603 0.09341 0.09744 0.09967 0.10478 0.11347 0.11992 0.13737 0.13969 0.14424 0.14548 0.14771 0.15382 0.15868 0.16408 0.17036 0.17235 0.18109 0.18630 0.18757 0.18811 0.19142 0.20025 0.21044 0.21667 0.22067 0.22157 0.24183 0.24251 0.24646 0.25006 0.25404 0.27513 0.28246 0.28777 0.29787 0.30582 0.31158 0.32030 0.32491 0.32672 0.33155 0.33426 0.34290 0.35123 0.36013 0.36256 0.36473 0.37549 0.38108 0.39458 0.40303 0.40898 0.40983 0.42142 0.43053 0.43935 0.44283 0.44521 0.45547 0.46975 0.48219 0.48861 0.50887 0.51832 0.53455 0.55086 0.55679 0.59188 0.64657 0.65361 0.67674 0.68002 0.69337 0.74902 0.76428 0.78552 0.82911 0.84924 0.86011 0.90002 0.90989 0.91220 0.93347 0.95052 0.96705 0.97801 0.98961 0.99802 1.00090 1.01325 1.03076 1.05110 1.05796 1.06078 1.08628 1.09289 1.09807 1.10266 1.11847 1.12590 1.13279 1.14038 1.15692 1.17640 1.19130 1.19969 1.23816 1.30890 1.31183 1.33645 1.39090 1.41828 1.47561 1.56319 1.78545 22.33343 22.49954 22.53075 22.56223 22.57435 22.58605 22.59595 22.61844 22.64552 22.66580 22.68396 22.75315 22.80610 31.56153 41.55611 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74534 -14.01338 -9.93309 -9.93099 -9.92852 -9.92522 -9.92502 -9.88981 -9.88868 -9.88739 -9.88549 -9.88546 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13242 0.85933 0.94550 0.92665 0.94988 1.17307 1.27775 0.18185 0.39487 0.43727 1.15905 0.83126 0.80535 0.69838 0.95264 0.94356 1.20496 0.09659 0.06076 0.40180 1.17429 0.81423 0.72656 0.60967 0.85966 0.89122 0.91310 0.05993 0.14365 0.18062 1.17443 0.81417 0.74508 0.60355 0.72964 0.92321 0.92467 0.00508 0.14391 0.17069 1.17430 0.81432 0.72421 0.60492 0.85554 0.89040 0.90421 0.07611 0.13827 0.16388 1.17433 0.81404 0.75100 0.39351 0.88692 0.90585 0.81360 -0.13052 -0.25114 0.16183 1.17440 0.81410 0.74096 0.66783 0.83375 0.84715 0.91395 0.06802 0.16066 0.18094 1.17442 0.81411 0.76604 0.32271 0.83339 0.92621 0.80525 -0.08093 -0.12713 0.16061 1.17439 0.81397 0.75059 0.57322 0.92161 0.91872 0.76783 0.12416 0.10177 0.23904 1.17440 0.81401 0.74976 0.56607 0.91268 0.91988 0.77579 0.12149 0.19613 0.24336 1.17432 0.81410 0.74533 0.53130 0.90534 0.91533 0.81369 0.02382 0.16161 0.26545 1.17431 0.81411 0.74468 0.52937 0.92047 0.89309 0.82154 0.09881 0.08137 0.27607 1.17426 0.81437 0.72538 0.68319 0.90065 0.89079 0.90776 0.19625 0.18209 0.21291 1.17426 0.81439 0.73328 0.70346 0.93952 0.79827 0.94644 0.22334 0.10030 0.21481 1.17426 0.81439 0.73332 0.70320 0.86150 0.89151 0.93137 0.16693 0.16739 0.20387 0.51170 0.28075 0.51162 0.28541 0.51459 0.30800 0.51502 0.31149 0.51392 0.29468 0.51383 0.29537 0.51600 0.28585 0.51284 0.30015 0.51455 0.24341 0.51733 0.26111 0.51854 0.24924 0.51849 0.24893 0.51079 0.27788 0.51075 0.27731 0.51140 0.27432 0.51116 0.25738 0.51091 0.25644 0.51366 0.27281 0.51115 0.25736 0.51368 0.27238 0.51094 0.25810 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 O N 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 -0.278599 -0.154350 -0.372912 -0.234430 -0.346162 0.480589 -0.401772 0.405318 -0.385319 -0.473571 -0.350280 -0.353811 -0.687658 -0.648078 -0.647743 0.207552 0.202970 0.177418 0.173492 0.191402 0.190802 0.198156 0.187010 0.242037 0.221554 0.232219 0.232583 0.211326 0.211946 0.214281 0.231457 0.232650 0.213536 0.231490 0.213941 0.230958 0.00000 7.14040650e-01 -8.29990700e-02 2.04729714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8149 -0.2110 0.5204 1.8998 -67.5233 -85.6772 -95.2196 5.2996 -5.4747 1.9265 15.2834 -2.8705 -12.4129 5.2996 -5.4747 1.9265 121.0451 -1.4718 14.7818 21.7468 9.0291 -10.3074 1.0827 0.6154 3.6569 4.2268 -7715.1382 -749.5162 -248.1084 192.9345 -44.2098 104.5825 25.0300 72.9594 7.7716 -1488.5226 -1466.2654 -177.1129 26.1308 15.7752 27.3357 0 -637.066986 6.95E-9 1.339E-5 11.3628388,-2.1341457,-9.2286931,3.9400959,-4.0702937,1.4322695 C01 [X(C13H21N1O1)] 0.7140407 -0.0829991 0.2047297 @ 0.000003371 0.000041126 0.000019786 -0.000018045 -0.000007656 0.000008432 -0.000026389 -0.000019662 0.000014019 0.000000534 -0.000027560 0.000017496 0.000002995 0.000015155 -0.000004232 -0.000013541 0.000034681 0.000005172 -0.000007492 -0.000046874 -0.000000188 0.000009952 0.000021463 -0.000005264 -0.000007958 0.000002022 -0.000010519 0.000012944 -0.000013976 0.000008782 0.000030954 -0.000009346 -0.000009696 -0.000037315 -0.000031049 -0.000005136 0.000015431 -0.000005798 0.000006786 0.000001779 0.000009328 0.000006156 0.000017258 0.000009989 0.000013458 0.000009968 0.000007469 0.000003261 0.000010145 0.000009892 -0.000012113 -0.000001927 0.000026204 -0.000009036 -0.000001243 -0.000005205 0.000004994 -0.000000103 -0.000002674 -0.000001455 0.000004339 -0.000005231 0.000006814 0.000012449 0.000001604 0.000000396 -0.000005322 0.000009782 -0.000012389 -0.000006802 -0.000008677 0.000003016 -0.000008782 -0.000005550 0.000009351 0.000014864 0.000002090 -0.000012535 -0.000013613 0.000018581 0.000005353 -0.000000483 0.000007608 -0.000003841 -0.000003879 -0.000003394 -0.000001886 -0.000001194 0.000006477 0.000003291 0.000013552 -0.000016071 -0.000019095 -0.000014716 -0.000002286 -0.000010475 0.000006296 -0.000003677 -0.000000175 -0.000003347 0.000001052 -0.000002973 0.000002441 -0.000000136 -0.000012916 0.000002877 -0.000009698 -0.000002640 186.14519999999993 AuxInfo=1/0/N:13,14,15,5,3,9,10,11,12,4,7,6,8,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s1s6;s2;s6;s6;s8s9;s8s10;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000256357 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:13,14,15,5,3,9,10,11,12,4,7,6,8,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s1s6;s2;s6;s6;s8s9;s8s10;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-578.inp" -scrdir="/scratch/" chk=000256357-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256357 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000114 0.000026 0.079690 0.025089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.077423e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.6510904664 192 444 192 57 57 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 36 36 36 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 0 186.14519999999993 AuxInfo=1/0/N:13,14,15,5,3,9,10,11,12,4,7,6,8,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s1s6;s2;s6;s6;s8s9;s8s10;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.456412 0.000000 2.425347 8.689060 0.000000 1.467718 7.893342 1.531571 0.000000 3.822604 10.191954 1.546428 2.559648 0.000000 2.436892 4.284742 4.855182 3.757056 6.240289 0.000000 1.475467 5.795828 3.766848 2.439865 4.996303 1.511715 0.000000 5.093674 1.401793 7.379951 6.518894 8.864857 2.882958 4.394160 0.000000 2.924818 3.753539 5.104252 4.292315 6.552754 1.417457 2.548821 2.469859 0.000000 3.638979 3.753580 6.042127 4.897151 7.403018 1.414616 2.551701 2.467546 2.423979 0.000000 4.276899 2.469722 6.408459 5.678229 7.887791 2.463429 3.847707 1.432667 1.406055 2.810494 0.000000 4.803847 2.469009 7.190486 6.157399 8.618970 2.466589 3.853858 1.430472 2.815671 1.409293 2.447187 0.000000 4.995409 11.125737 2.570472 3.936623 1.543953 7.420502 6.312650 9.861515 7.565143 8.603047 8.815982 9.735192 0.000000 7.111050 1.466465 9.168788 8.536025 10.673725 5.175690 6.650099 2.484751 4.285073 4.951803 2.879069 3.807684 11.482143 0.000000 7.453662 1.466002 9.755210 8.874867 11.247554 5.176116 6.652365 2.483011 4.952587 4.286694 3.807796 2.877415 12.232637 2.539592 0.000000 2.648186 8.614208 1.107089 2.159551 2.188437 4.968041 4.031149 7.344781 5.261462 6.020427 6.473419 7.116568 2.809856 9.126351 9.616059 0.000000 2.629516 8.419427 1.107468 2.158398 2.187392 4.882467 4.018754 7.172961 4.817619 6.181778 6.050477 7.199406 2.813582 8.731822 9.596804 1.777083 0.000000 2.124928 8.167453 2.190092 1.115626 2.812908 4.039426 2.696557 6.796145 4.485705 5.241031 5.887844 6.490625 4.252336 8.761731 9.191165 3.095667 2.531683 0.000000 2.127382 8.345661 2.187635 1.114942 2.826944 4.122222 2.698151 6.955193 4.942403 5.026051 6.302987 6.374583 4.258210 9.134460 9.186940 2.517866 3.092688 1.800617 0.000000 4.125575 10.419510 2.182448 2.792980 1.109402 6.427411 5.139069 9.084390 6.691998 7.649978 8.051513 8.875369 2.180622 10.867172 11.514087 3.101155 2.538566 2.585880 3.163783 0.000000 4.136485 10.578095 2.183243 2.790513 1.109490 6.491273 5.145926 9.220785 7.018177 7.518613 8.374498 8.807507 2.180144 11.187954 11.530382 2.545115 3.101116 3.134835 2.599128 1.776015 0.000000 2.131448 6.280635 4.130464 2.751310 5.218257 2.168744 1.112830 4.902419 3.459174 2.655550 4.627943 4.061476 6.585612 7.296233 6.936611 4.258330 4.631240 3.140459 2.536814 5.446895 5.129873 0.000000 2.111446 6.260276 4.035254 2.612597 5.066944 2.178004 1.116133 4.887674 2.961965 3.202112 4.256523 4.430603 6.465250 7.046578 7.152412 4.560748 4.218726 2.381252 2.942748 4.965951 5.255322 1.797322 0.000000 2.672878 4.635029 4.502003 3.884203 5.910899 2.170025 2.744714 3.458625 1.095660 3.416649 2.168106 3.911135 6.838798 4.914084 5.927412 4.784801 4.034221 3.981864 4.728618 5.983683 6.513643 3.805393 2.981012 0.000000 3.953789 4.629320 6.254964 5.015970 7.506728 2.176772 2.763383 3.452555 3.423922 1.097870 3.908231 2.162982 8.774943 5.922811 4.906566 6.196194 6.576013 5.394603 4.899976 7.780873 7.460209 2.407235 3.404177 4.329888 0.000000 4.928673 2.722348 6.835184 6.277908 8.300018 3.441686 4.706087 2.197367 2.157811 3.904017 1.093875 3.448206 9.103504 2.528572 4.181918 6.927232 6.313905 6.436092 7.022145 8.430130 8.899966 5.579185 5.028842 2.474994 5.001765 0.000000 5.727817 2.725519 8.103575 7.035573 9.507298 3.443841 4.712340 2.197452 3.909092 2.161321 3.449750 1.093804 10.642748 4.185292 2.531103 7.971850 8.186337 7.396554 7.133204 9.793721 9.614161 4.722699 5.288148 5.004459 2.465097 4.371945 0.000000 5.144226 10.968506 2.835072 4.260253 2.197484 7.488648 6.513498 9.759562 7.425468 8.752267 8.610369 9.793557 1.106208 11.187161 12.159240 3.168567 2.626699 4.475595 4.821968 2.545834 3.106593 6.955854 6.627055 6.589657 9.055653 8.768726 10.757655 0.000000 5.151672 11.118389 2.834601 4.257596 2.197381 7.542357 6.517648 9.885687 7.720715 8.635593 8.913092 9.730208 1.106169 11.498965 12.173086 2.622322 3.175126 4.814562 4.469058 3.106836 2.545718 6.707981 6.846575 7.075349 8.778803 9.222047 10.592017 1.785289 0.000000 5.943045 12.172123 3.535154 4.756481 2.203437 8.374158 7.184724 10.889507 8.568246 9.546665 9.846776 10.722385 1.105539 12.542685 13.270462 3.826950 3.829316 4.940303 4.951803 2.527506 2.526349 7.395007 7.249541 7.835447 9.660868 10.142512 11.617546 1.787716 1.787732 0.000000 7.110304 2.143807 9.130483 8.470836 10.586860 5.222172 6.627175 2.826058 4.202601 5.184658 2.869022 4.185311 11.419895 1.109801 3.291200 9.218074 8.623225 8.559874 9.142402 10.670633 11.157725 7.375813 6.856788 4.695189 6.198734 2.320611 4.690840 11.068965 11.540057 12.452404 0.000000 6.870335 2.144946 8.756712 8.295510 10.274656 5.218173 6.636452 2.821757 4.206508 5.169784 2.874094 4.169852 10.959589 1.109999 3.278765 8.642062 8.263109 8.603328 8.946004 10.534474 10.836463 7.327220 7.125861 4.696087 6.176336 2.333095 4.666357 10.618744 10.918265 12.039131 1.792652 0.000000 8.180944 2.107235 10.246929 9.614684 11.758697 6.193550 7.685779 3.391161 5.369814 5.832700 3.964815 4.576009 12.551726 1.101708 2.576853 10.171604 9.814344 9.851299 10.186010 11.965486 12.261650 8.279064 8.087909 6.015791 6.734875 3.616980 4.737863 12.252017 12.541230 13.618315 1.786817 1.787434 0.000000 7.597673 2.141705 9.977472 8.956887 11.420059 5.205983 6.612926 2.812745 5.168651 4.191220 4.171950 2.854299 12.509764 3.297765 1.109673 9.913723 9.882636 9.190002 9.201249 11.620900 11.646666 6.819958 7.002342 6.186004 4.672959 4.676192 2.314471 12.487252 12.509744 13.512054 3.788907 4.171981 3.369341 0.000000 8.436530 2.107220 10.697447 9.871584 12.204373 6.193810 7.687191 3.390202 5.833055 5.371159 4.576813 3.963157 13.140529 2.577703 1.101651 10.551504 10.476294 10.174685 10.228029 12.465914 12.529770 8.015138 8.162267 6.740676 6.008097 4.735151 3.619162 13.013615 13.073428 14.192077 3.350988 3.354918 2.137771 1.786426 0.000000 7.401204 2.145850 9.659170 8.819852 11.154792 5.235281 6.657255 2.830166 5.188101 4.221887 4.182359 2.884652 12.109884 3.271667 1.110278 9.404577 9.585522 9.256854 9.041705 11.518069 11.368490 6.811446 7.297907 6.196064 4.702072 4.673909 2.342477 12.103136 11.958448 13.152028 4.165665 3.738717 3.334419 1.792989 1.787716 0.000000 C13H21NO 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 0 186.14519999999993 AuxInfo=1/0/N:13,14,15,5,3,9,10,11,12,4,7,6,8,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s1s6;s2;s6;s6;s8s9;s8s10;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8242389 0.1647203 0.1552481 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= 8778 NPrTT= 43743 LenC2= 7369 LenP2D= 23635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.72D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -636.771724556491 -636.866551126867 -0.094826570376 -637.047082600056 -0.180531473189 -637.050391629199 -0.003309029144 -637.066241362063 -0.015849732864 -637.066881729692 -0.000640367628 -637.066914720312 -0.000032990621 -637.066920486850 -0.000005766538 -637.066942579708 -0.000022092858 -637.066942387151 0.000000192557 -637.066942842229 -0.000000455078 -637.066942884651 -0.000000042422 -637.066942889434 -0.000000004783 -637.066942889482 -0.000000000048 -637.066942889515 -0.000000000033 -637.066942890 15 6.336948440933e+02 -3.344982212889e+03 1.142569335440e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 402653184 MDV= 230868687 LenX= 230868687 LenY= 230831382 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257649. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.70D-15 1.00D-09 XBig12= 3.54D+02 1.40D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.70D-15 1.00D-09 XBig12= 1.26D+02 2.39D+00. 108 vectors produced by pass 2 Test12= 7.70D-15 1.00D-09 XBig12= 4.62D-01 9.83D-02. 108 vectors produced by pass 3 Test12= 7.70D-15 1.00D-09 XBig12= 1.51D-04 2.23D-03. 53 vectors produced by pass 4 Test12= 7.70D-15 1.00D-09 XBig12= 7.95D-09 1.04D-05. 3 vectors produced by pass 5 Test12= 7.70D-15 1.00D-09 XBig12= 2.46D-13 5.31D-08. 2 vectors produced by pass 6 Test12= 7.70D-15 1.00D-09 XBig12= 2.60D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 490 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.891 -10.764 145.283 -12.018 -7.650 101.979 344.482 -25.219 269.573 -30.308 -25.254 169.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1567.500S 2018-02-24T10:40:53.000+01:00 -18.74534 -14.01337 -9.93309 -9.93099 -9.92852 -9.92522 -9.92502 -9.88980 -9.88868 -9.88738 -9.88549 -9.88546 -9.88485 -9.88149 -9.87748 -0.91388 -0.85845 -0.75465 -0.71195 -0.68239 -0.66862 -0.64746 -0.64415 -0.61102 -0.56630 -0.54433 -0.53055 -0.51214 -0.49938 -0.46572 -0.43368 -0.42203 -0.41346 -0.40960 -0.40792 -0.39160 -0.38831 -0.37102 -0.36747 -0.36170 -0.35943 -0.34720 -0.34478 -0.33784 -0.33407 -0.31124 -0.30982 -0.30293 -0.28712 -0.28204 -0.27879 -0.27357 -0.25206 -0.23578 -0.20829 -0.18966 -0.15176 -0.02028 -0.00829 0.07032 0.07580 0.08603 0.09341 0.09744 0.09968 0.10478 0.11347 0.11992 0.13735 0.13968 0.14424 0.14545 0.14770 0.15383 0.15868 0.16408 0.17036 0.17235 0.18109 0.18630 0.18757 0.18811 0.19142 0.20025 0.21044 0.21667 0.22066 0.22158 0.24183 0.24251 0.24645 0.25006 0.25404 0.27516 0.28246 0.28777 0.29788 0.30583 0.31158 0.32031 0.32491 0.32673 0.33155 0.33427 0.34290 0.35123 0.36013 0.36256 0.36473 0.37549 0.38108 0.39459 0.40306 0.40899 0.40984 0.42142 0.43057 0.43938 0.44282 0.44524 0.45546 0.46975 0.48219 0.48862 0.50887 0.51831 0.53456 0.55088 0.55679 0.59189 0.64656 0.65362 0.67675 0.68002 0.69338 0.74901 0.76430 0.78551 0.82911 0.84924 0.86012 0.90003 0.90989 0.91220 0.93347 0.95052 0.96706 0.97802 0.98961 0.99803 1.00090 1.01324 1.03076 1.05109 1.05797 1.06077 1.08628 1.09289 1.09808 1.10266 1.11847 1.12592 1.13280 1.14038 1.15692 1.17640 1.19130 1.19970 1.23817 1.30891 1.31183 1.33645 1.39089 1.41828 1.47561 1.56319 1.78545 22.33343 22.49954 22.53075 22.56223 22.57435 22.58605 22.59595 22.61844 22.64552 22.66580 22.68396 22.75315 22.80610 31.56154 41.55611 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 O N 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 -0.278643 -0.154169 -0.372882 -0.234385 -0.346138 0.480676 -0.401743 0.405167 -0.385298 -0.473606 -0.350264 -0.353810 -0.687648 -0.648204 -0.647777 0.207542 0.202955 0.177404 0.173470 0.191390 0.190790 0.198154 0.186990 0.242028 0.221553 0.232222 0.232599 0.211321 0.211942 0.214278 0.231471 0.232665 0.213556 0.231486 0.213950 0.230959 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.278643 -0.154169 0.037615 0.116489 0.036042 0.480676 -0.016599 0.405167 -0.143270 -0.252053 -0.118043 -0.121212 -0.050108 0.029488 0.028618 0.00000 -7.11445791e-01 -7.77278124e-02 -2.15517000e-01 2.31891212e+02 -1.07643473e+01 1.45282787e+02 -1.20184453e+01 -7.64997999e+00 1.01979427e+02 -9.3569 -0.0010 -0.0008 -0.0007 2.3679 6.3101 14.7198 26.1366 35.7895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6741 25.8615 35.7777 62.2451 76.7050 81.5214 106.9722 114.6515 124.2190 151.5466 199.6879 210.0538 223.5399 231.7781 245.1601 314.6991 342.1740 363.2347 417.3389 440.2555 453.7830 481.6516 515.1151 555.4222 635.6077 701.5471 725.9246 741.1797 803.8082 808.6268 809.8108 825.5264 885.3277 920.7399 931.9651 937.4393 944.3547 953.8803 997.1474 1000.4982 1017.2222 1052.1608 1058.1320 1083.4592 1109.3490 1111.2710 1123.1390 1130.9735 1146.5486 1164.6116 1190.9850 1198.3700 1210.8177 1239.5178 1265.2353 1268.1017 1272.3272 1282.5076 1315.6304 1335.4426 1351.2758 1358.1934 1380.2293 1388.9120 1404.4674 1424.7676 1437.2201 1458.9558 1463.7600 1467.3630 1470.5149 1473.8565 1475.9254 1477.0609 1484.9560 1491.8834 1494.6837 1507.8098 1531.3943 1570.1502 1637.2371 2887.5252 2899.0554 2930.7814 2939.8053 2940.9102 2947.7980 2963.9695 2973.8437 2990.6646 2993.8482 2996.5081 3007.1880 3053.2444 3072.5056 3072.9416 3090.3936 3100.5999 3113.0245 3137.5751 3160.6269 3165.1823 3.0339 1.8818 3.6208 3.3932 2.8227 2.5298 1.9491 2.3534 2.7312 2.4367 3.2829 1.1403 2.0428 1.1207 2.9649 3.2710 3.2238 3.6194 2.9409 2.9245 4.0252 3.4385 2.6420 3.4060 7.0243 3.4359 3.5704 1.0734 1.6058 1.2777 1.3449 3.4443 2.6175 1.8665 1.5062 1.3309 2.9757 1.3623 2.3217 2.3359 4.0635 4.7066 1.4848 2.1661 1.3099 1.2460 2.5924 1.4268 1.4176 1.7262 1.1653 1.1100 1.3708 2.0940 2.8933 1.2821 1.1685 1.0838 1.3912 1.3633 1.6309 3.3178 3.3479 1.2596 1.6465 1.8800 1.5441 1.2122 1.0406 1.0816 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