Gaussian 09 GINC-KIMIK2030 CBGUSER 000290254 EM64L-G09RevD.01 12-Apr-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 166.11249999999995 0 1 AuxInfo=1/0/N:12,13,7,8,11,9,10,6,5,4,3,1,2/E:(1,2)(3,4)(6,7)(12,13)/rA:36OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s1;s2;s3;s9;s10;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7780.inp" -scrdir="/scratch/" chk=000290254.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290254 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 4 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 9 5 10 6 11 23 5 6 7 8 14 15 16 17 18 19 20 21 22 12 24 25 13 26 27 28 29 30 31 32 33 34 35 36 1.4293 1.4566 1.4203 1.4542 1.4853 1.4898 1.0347 1.5606 1.5544 1.5352 1.5402 1.1141 1.111 1.1211 1.0948 1.1003 1.0944 1.0952 1.0986 1.0942 1.5173 1.105 1.1034 1.5175 1.104 1.1085 1.1007 1.1013 1.1025 1.0953 1.0986 1.0979 1.0951 1.0985 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 5 6 6 11 5 5 5 6 6 7 1 1 1 2 2 4 3 3 3 4 4 15 4 4 4 17 17 18 4 4 4 20 20 21 1 1 1 12 12 24 2 2 2 13 13 26 3 3 3 28 28 29 9 9 9 31 31 32 10 10 10 34 34 35 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 11 23 23 6 7 8 7 8 8 2 4 14 4 14 14 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 12 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 115.3112 118.8364 113.6791 109.5961 108.6762 114.5959 107.3402 106.1866 110.6799 108.0037 109.9018 109.7737 106.9975 111.0058 116.4472 100.6062 111.9757 118.3389 109.5771 105.3742 108.7169 108.4914 105.5812 111.3153 110.635 112.173 107.7899 107.3037 107.415 111.8901 111.0565 111.6295 106.8976 107.1032 108.0232 104.3668 109.1545 107.1399 112.8463 112.7731 110.1922 104.065 109.0562 107.6796 113.0896 112.9188 109.6966 110.0868 114.7925 107.9251 108.2968 107.215 108.2544 111.4411 111.0362 111.3682 108.0732 108.0997 106.6228 111.3047 110.9756 111.3462 108.192 108.2812 106.5547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 10 10 10 5 5 5 11 11 11 23 23 23 6 6 6 23 23 23 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 9 9 9 5 5 5 10 10 10 6 6 6 6 6 6 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 4 14 12 24 25 1 4 14 13 26 27 4 15 16 4 15 16 28 29 30 28 29 30 1 2 14 1 2 14 1 2 14 3 15 16 3 15 16 3 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 61.7042 -171.0819 -48.6336 -162.8836 -42.0029 77.3051 52.297 -69.4241 169.3532 -165.4572 -44.5085 74.462 85.2346 -40.1285 -153.2979 -36.587 -161.9501 84.8805 56.4554 -66.0326 173.1666 178.7863 56.2983 -64.5025 -59.0619 64.1109 179.0976 64.2917 -172.5355 -57.5489 -178.1939 -55.0212 59.9655 55.4203 -178.799 -64.4464 -66.1233 59.6575 174.01 173.5282 -60.6911 53.6614 179.8945 -60.2786 59.6432 -54.3787 65.4482 -174.63 64.8307 -175.3424 -55.4206 -64.1014 55.2622 175.8803 172.5284 -68.108 52.5101 51.6932 171.0568 -68.325 -175.2619 -54.7222 63.9367 66.349 -173.1113 -54.4524 -59.3193 61.2203 179.8793 -175.6501 -55.0932 63.4262 66.14 -173.3032 -54.7838 -59.173 61.3838 179.9032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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= 7750 NPrTT= 38017 LenC2= 7439 LenP2D= 24826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.94D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00214 0.00248 0.00274 0.00327 0.00532 0.00561 0.00615 0.00775 0.01022 0.01323 0.01589 0.01991 0.04039 0.04801 0.04919 0.05291 0.05370 0.05384 0.05426 0.05471 0.05545 0.05610 0.05661 0.05685 0.05695 0.05731 0.05746 0.05780 0.05940 0.06142 0.06535 0.07235 0.07429 0.10147 0.10645 0.11125 0.11167 0.12801 0.13474 0.13632 0.13684 0.14982 0.15445 0.15671 0.15828 0.15893 0.15992 0.16000 0.16000 0.16002 0.16010 0.16012 0.16016 0.16051 0.16062 0.16216 0.16430 0.16562 0.20371 0.22036 0.22744 0.22852 0.24558 0.25040 0.25938 0.27439 0.28901 0.29187 0.30294 0.30621 0.30900 0.32139 0.32446 0.32770 0.33137 0.33174 0.33230 0.33415 0.33480 0.33504 0.33596 0.33793 0.33839 0.33879 0.33935 0.33993 0.34032 0.34112 0.34202 0.34241 0.34291 0.34317 0.34367 0.34816 0.35694 0.37206 0.38061 0.38831 0.40769 0.42442 0.46307 RFO step: Lambda=-7.96588797D-09. 1 2 0.00089997 0.00000039 0.00000024 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.76276 2.79773 2.76902 2.80111 2.78345 2.77541 1.93846 2.95416 2.97400 2.93352 2.93123 2.10206 2.09567 2.09327 2.08917 2.08461 2.09269 2.09012 2.08699 2.09006 2.88702 2.09297 2.09959 2.89129 2.09127 2.09464 2.09213 2.11277 2.09016 2.08886 2.08625 2.08649 2.09007 2.08631 2.08697 1.98444 2.06185 2.06420 1.94801 1.99854 1.99622 1.86788 1.87582 1.92355 1.88729 1.91159 1.94364 1.90139 1.91330 2.04724 1.76339 1.88710 2.06008 1.88356 1.91516 1.86125 1.88647 1.84527 1.92425 1.93874 1.93646 1.89365 1.88130 1.88776 1.94328 1.94551 1.92053 1.87421 1.88455 1.89370 1.87820 1.90772 1.89694 1.94932 1.94264 1.88827 1.86956 1.91552 1.90721 1.94616 1.92733 1.89774 1.91992 2.01918 1.90484 1.87180 1.86654 1.87528 1.92409 1.93349 1.93227 1.89153 1.89047 1.89077 1.92588 1.92852 1.93504 1.89214 1.89394 1.88712 1.14751 -2.85084 -0.78904 -3.12904 -1.00902 1.04840 0.95817 -1.24879 2.98867 -2.62141 -0.50590 1.57361 1.71356 -0.39612 -2.39884 -0.66057 -2.77026 1.51021 1.02592 -1.09789 3.06869 -2.90433 1.25504 -0.86156 -0.94026 1.28724 -3.01848 1.19550 -2.86018 -0.88272 -3.03568 -0.80817 1.16929 1.12545 -3.03659 -1.05949 -0.97970 1.14145 3.11855 -3.06873 -0.94759 1.02951 3.13074 -1.05265 1.04787 -0.97192 1.12787 -3.05479 1.10233 -3.08106 -0.98054 -0.92084 1.17166 -3.00972 -3.08410 -0.99160 1.11020 1.10253 -3.08815 -0.98635 -3.13284 -1.03921 1.05883 1.05650 -3.13305 -1.03502 -1.05612 1.03752 3.13555 -3.08473 -0.99238 1.09963 1.10241 -3.08842 -0.99641 -1.00953 1.08282 -3.10835 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00005 0.00001 0.00000 0.00003 -0.00006 -0.00002 -0.00003 0.00004 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00060 -0.00061 -0.00065 -0.00060 -0.00061 -0.00068 -0.00063 -0.00064 -0.00086 -0.00084 -0.00075 -0.00082 -0.00080 -0.00071 -0.00085 -0.00082 -0.00073 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00004 -0.00005 -0.00001 0.00043 0.00039 0.00041 0.00039 0.00035 0.00037 0.00046 0.00042 0.00044 2.76270 2.79775 2.76904 2.80110 2.78340 2.77544 1.93843 2.95421 2.97403 2.93347 2.93124 2.10208 2.09568 2.09328 2.08917 2.08462 2.09270 2.09013 2.08696 2.09006 2.88703 2.09297 2.09959 2.89129 2.09128 2.09465 2.09214 2.11276 2.09014 2.08887 2.08624 2.08648 2.09007 2.08631 2.08696 1.98444 2.06185 2.06415 1.94820 1.99860 1.99620 1.86788 1.87583 1.92359 1.88724 1.91162 1.94361 1.90142 1.91333 2.04726 1.76337 1.88707 2.06009 1.88355 1.91528 1.86123 1.88640 1.84523 1.92426 1.93877 1.93648 1.89367 1.88125 1.88773 1.94322 1.94552 1.92050 1.87425 1.88451 1.89378 1.87825 1.90769 1.89691 1.94931 1.94264 1.88830 1.86957 1.91553 1.90722 1.94620 1.92734 1.89767 1.92004 2.01909 1.90480 1.87178 1.86656 1.87530 1.92407 1.93351 1.93225 1.89153 1.89047 1.89080 1.92590 1.92847 1.93507 1.89213 1.89394 1.88714 1.14780 -2.85053 -0.78874 -3.12816 -1.00815 1.04928 0.95809 -1.24889 2.98861 -2.62100 -0.50544 1.57399 1.71431 -0.39535 -2.39807 -0.66007 -2.76974 1.51073 1.02697 -1.09683 3.06982 -2.90297 1.25641 -0.86013 -0.94073 1.28676 -3.01900 1.19506 -2.86064 -0.88320 -3.03609 -0.80859 1.16884 1.12496 -3.03710 -1.06009 -0.98020 1.14093 3.11794 -3.06926 -0.94813 1.02888 3.13009 -1.05325 1.04726 -0.97257 1.12727 -3.05540 1.10166 -3.08168 -0.98117 -0.92171 1.17082 -3.01047 -3.08492 -0.99240 1.10950 1.10168 -3.08898 -0.98708 -3.13286 -1.03924 1.05883 1.05649 -3.13307 -1.03501 -1.05615 1.03747 3.13554 -3.08430 -0.99199 1.10003 1.10281 -3.08807 -0.99605 -1.00906 1.08325 -3.10792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.003280 0.000900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.228319e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 9 5 10 6 11 23 5 6 7 8 14 15 16 17 18 19 20 21 22 12 24 25 13 26 27 28 29 30 31 32 33 34 35 36 1.462 1.4805 1.4653 1.4823 1.4729 1.4687 1.0258 1.5633 1.5738 1.5524 1.5511 1.1124 1.109 1.1077 1.1055 1.1031 1.1074 1.106 1.1044 1.106 1.5277 1.1076 1.1111 1.53 1.1067 1.1084 1.1071 1.118 1.1061 1.1054 1.104 1.1041 1.106 1.104 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 5 6 6 11 5 5 5 6 6 7 1 1 1 2 2 4 3 3 3 4 4 15 4 4 4 17 17 18 4 4 4 20 20 21 1 1 1 12 12 24 2 2 2 13 13 26 3 3 3 28 28 29 9 9 9 31 31 32 10 10 10 34 34 35 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 11 23 23 6 7 8 7 8 8 2 4 14 4 14 14 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 12 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 113.7003 118.1353 118.2699 111.613 114.5082 114.3748 107.0219 107.4765 110.2115 108.1339 109.526 111.3625 108.9418 109.6238 117.2984 101.0346 108.1228 118.034 107.9201 109.7307 106.6415 108.0866 105.7263 110.2515 111.0816 110.9511 108.4982 107.7903 108.1609 111.3417 111.4694 110.0384 107.3841 107.977 108.5012 107.6129 109.3042 108.6869 111.6878 111.3052 108.1901 107.1178 109.7513 109.275 111.5068 110.4279 108.7327 110.0033 115.6908 109.1392 107.2464 106.9449 107.4456 110.2424 110.781 110.7107 108.3767 108.3158 108.3332 110.345 110.4962 110.8697 108.4115 108.5149 108.124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 5 10 10 10 5 5 5 11 11 11 23 23 23 6 6 6 23 23 23 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 9 9 9 5 5 5 10 10 10 6 6 6 6 6 6 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 4 14 12 24 25 1 4 14 13 26 27 4 15 16 4 15 16 28 29 30 28 29 30 1 2 14 1 2 14 1 2 14 3 15 16 3 15 16 3 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 65.7476 -163.341 -45.2088 -179.2807 -57.8127 60.069 54.8989 -71.5503 171.2383 -150.1955 -28.986 90.1614 98.1799 -22.6963 -137.4432 -37.8481 -158.7243 86.5288 58.7808 -62.9045 175.8232 -166.406 71.9087 -49.3636 -53.8729 73.7536 -172.9462 68.4971 -163.8764 -50.5762 -173.9315 -46.305 66.9952 64.4834 -173.9838 -60.7044 -56.1324 65.4004 178.6797 -175.8255 -54.2927 58.9867 179.3783 -60.3123 60.0386 -55.6869 64.6224 -175.0266 63.1591 -176.5315 -56.1806 -52.7604 67.131 -172.4445 -176.7059 -56.8145 63.61 63.1703 -176.9382 -56.5137 -179.4986 -59.5423 60.6662 60.533 -179.5106 -59.3021 -60.5109 59.4454 179.6539 -176.7422 -56.8593 63.004 63.1636 -176.9535 -57.0902 -57.8417 62.0412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:12,13,7,8,11,9,10,6,5,4,3,1,2/E:(1,2)(3,4)(6,7)(12,13)/rA:36OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s1;s2;s3;s9;s10;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331070 0.000000 2.793392 3.774304 0.000000 2.404695 2.535176 2.610375 0.000000 1.429329 1.420321 3.174757 1.560588 0.000000 2.961797 3.179867 1.485274 1.554407 2.621244 0.000000 2.865673 3.806117 3.178182 1.535208 2.494079 2.541358 0.000000 3.727624 2.919917 3.891356 1.540179 2.479448 2.503645 2.517699 0.000000 1.456649 2.875049 4.073755 3.759765 2.438256 4.376404 4.130092 4.912089 0.000000 2.850185 1.454220 3.425192 3.202829 2.474764 3.126334 4.592935 3.710606 3.394437 0.000000 3.579829 5.033930 1.489785 3.373966 4.138855 2.490548 3.259435 4.693201 4.809443 4.869065 0.000000 2.349616 4.054820 4.181060 4.728977 3.665265 4.948048 4.992627 6.060163 1.517261 4.114358 4.723030 0.000000 4.091586 2.343080 4.897784 4.581600 3.681097 4.593389 5.984484 4.805479 4.214484 1.517465 6.353253 4.909529 0.000000 2.103754 1.959840 4.214336 2.231108 1.114081 3.587870 2.742188 2.741959 2.648608 3.313259 5.018168 4.084122 4.249137 0.000000 3.962162 4.168558 2.132204 2.181495 3.558439 1.111029 2.767819 2.727891 5.406402 4.142468 2.608551 5.948375 5.553653 4.398873 0.000000 3.405368 2.920278 2.084658 2.185958 2.897156 1.121089 3.499108 2.668962 4.672442 2.516776 3.366506 5.267923 3.845798 3.899001 1.777739 0.000000 3.856001 4.678504 3.465711 2.185718 3.471279 2.754667 1.094803 2.814295 5.175688 5.334392 3.260030 5.928650 6.756033 3.764596 2.523843 3.758354 0.000000 2.514025 4.107291 2.920436 2.181321 2.731564 2.835676 1.100315 3.481284 3.691528 4.758174 2.733575 4.296251 6.186146 3.070962 3.195375 3.864405 1.773522 0.000000 3.276597 4.054402 4.205568 2.196092 2.746744 3.508947 1.094420 2.751702 4.291773 5.104761 4.303351 5.338445 6.365539 2.531307 3.753386 4.349207 1.763267 1.768973 0.000000 4.074856 3.281092 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|15 H 1S|2S|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 1.13231 0.85942 0.93412 0.91607 0.96859 1.27876 1.19966 0.16335 0.45065 0.40370 1.13230 0.85942 0.93823 0.89209 1.33118 1.02208 1.09872 0.48444 0.19851 0.28596 1.15940 0.83093 0.83704 0.75853 0.94896 0.97817 1.10176 0.13394 0.18642 0.37093 1.17436 0.81394 0.72854 0.47323 0.84577 0.86420 0.87063 -0.01307 -0.01715 -0.02610 1.17457 0.81389 0.76231 0.52050 0.85020 0.72437 0.91196 0.03766 0.06544 0.18373 1.17437 0.81409 0.72780 0.66110 0.86872 0.92175 0.82571 0.17360 0.19502 0.10406 1.17422 0.81423 0.72431 0.70126 0.92954 0.87008 0.92394 0.22865 0.14031 0.23582 1.17422 0.81423 0.72305 0.70946 0.89794 0.92134 0.90372 0.18835 0.21941 0.19658 1.17440 0.81418 0.74774 0.59614 0.70616 0.96972 0.91840 0.01433 0.17951 0.10609 1.17438 0.81417 0.74722 0.59632 0.96239 0.87035 0.76498 0.17125 0.04891 0.06744 1.17429 0.81438 0.73407 0.68690 0.93763 0.81368 0.92617 0.24346 0.11099 0.20443 1.17420 0.81432 0.72776 0.67753 0.91497 0.93029 0.88418 0.19603 0.22286 0.15569 1.17420 0.81429 0.72650 0.68303 0.92261 0.88065 0.92584 0.21734 0.14270 0.21922 0.51747 0.27427 0.51351 0.27547 0.51670 0.28645 0.51500 0.27254 0.51222 0.24753 0.51641 0.27499 0.51493 0.27153 0.51179 0.24871 0.51528 0.26713 0.49479 0.20179 0.51451 0.26236 0.51841 0.27341 0.51679 0.27150 0.51942 0.28134 0.51590 0.26589 0.52065 0.27608 0.51551 0.26235 0.51226 0.27250 0.51062 0.25870 0.51189 0.26474 0.51224 0.27862 0.51066 0.25850 0.51244 0.26843 1.2450 -0.4983 1.0376 1.6956 -76.9468 -82.0273 -88.8169 0.4972 -1.2968 -1.8997 5.6502 0.5697 -6.2199 0.4972 -1.2968 -1.8997 30.5576 3.3571 43.9584 7.1324 -6.3593 7.5714 15.1780 -11.2932 -1.6837 -2.7540 -1433.2669 -1381.0292 -872.2869 -115.4159 36.3855 -127.1420 -127.3877 -5.3607 -121.7832 -479.6024 -392.2195 -365.1182 -35.4995 7.2418 -38.9370 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,7,8,11,9,10,6,5,4,3,1,2/E:(1,2)(3,4)(6,7)(12,13)/rA:36OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s1;s2;s3;s9;s10;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417692 0.000000 2.873903 4.083986 0.000000 2.462728 2.586900 2.612521 0.000000 1.461992 1.465300 3.255473 1.563275 0.000000 2.975156 3.320852 1.472939 1.573771 2.636529 0.000000 2.970218 3.853172 3.091080 1.552351 2.504880 2.564103 0.000000 3.799815 2.918709 3.904114 1.551140 2.511235 2.530285 2.534846 0.000000 1.480494 2.982055 4.254111 3.800202 2.463597 4.442501 4.154945 4.967577 0.000000 2.964551 1.482283 3.904400 3.284903 2.528377 3.316952 4.715663 3.683600 3.594386 0.000000 3.984641 5.443508 1.468682 3.545673 4.429401 2.525023 3.445634 4.768375 5.293118 5.367305 0.000000 2.427892 4.335290 4.544727 4.866646 3.770108 5.174546 5.038427 6.212705 1.527747 4.607490 5.367079 0.000000 4.059514 2.423455 5.340784 4.729607 3.737648 4.843923 6.115573 4.971056 4.200243 1.530004 6.809161 5.137257 0.000000 2.113555 2.002101 4.209861 2.182427 1.112364 3.567617 2.629634 2.779434 2.615771 3.372324 5.228191 4.048200 4.340602 0.000000 4.003278 4.239688 2.098712 2.169386 3.549627 1.108982 2.802873 2.666492 5.479818 4.262186 2.562637 6.194188 5.773202 4.342127 0.000000 3.319722 3.032286 2.120903 2.187740 2.870042 1.107713 3.509988 2.728432 4.674072 2.629901 3.348377 5.460399 4.098420 3.889617 1.767141 0.000000 3.961913 4.726444 3.333791 2.195472 3.483616 2.770210 1.105540 2.804152 5.217703 5.457812 3.321017 6.007766 6.919012 3.665773 2.557213 3.777936 0.000000 2.630768 4.195842 2.824970 2.204227 2.749977 2.855159 1.103131 3.505669 3.726834 4.948804 3.019142 4.327158 6.317755 2.949005 3.254259 3.854459 1.792480 0.000000 3.392037 4.036153 4.145274 2.205794 2.747450 3.536123 1.107404 2.758400 4.291269 5.161197 4.526507 5.317546 6.430248 2.398475 3.781481 4.363166 1.787926 1.790184 0.000000 4.097601 3.064255 4.783803 2.208644 2.701319 3.513572 2.820398 1.106045 5.027883 4.151533 5.627532 6.396026 5.251115 2.513976 3.711896 3.737784 3.218803 3.816058 2.588838 0.000000 4.119173 2.671986 4.180442 2.209001 2.822826 2.754865 3.510218 1.104389 5.230198 3.133906 5.226681 6.493240 4.306374 3.260823 2.971210 2.488144 3.803420 4.375561 3.798504 1.781270 0.000000 4.635633 3.997795 4.161379 2.192027 3.483230 2.791253 2.745930 1.106012 5.895905 4.621539 4.741931 7.047441 5.951691 3.741859 2.462513 3.121786 2.558002 3.783085 3.041914 1.789330 1.793918 0.000000 2.087666 3.748650 1.025789 2.730814 2.873054 2.082029 3.156546 4.189361 3.345127 3.649484 2.111677 3.523392 4.980250 3.795750 2.950112 2.612606 3.685233 2.664379 4.084252 4.913947 4.481028 4.654621 0.000000 2.121948 2.632064 4.796698 4.202102 2.705483 4.815613 4.858124 5.147866 1.107552 3.110363 6.003934 2.193462 3.356661 2.883021 5.892288 4.800442 5.920329 4.605975 4.963887 5.173097 5.196351 6.169576 3.949772 0.000000 2.116685 3.391249 4.914356 4.018437 2.714806 4.966834 4.084841 5.063962 1.111056 4.336711 5.822134 2.191328 4.921841 2.396136 5.915664 5.323061 5.178353 3.701615 3.941746 4.903618 5.475099 5.974255 4.070393 1.797054 0.000000 2.510527 2.128505 3.215082 3.324094 2.624570 3.045490 4.610012 4.123475 3.216260 1.106653 4.673112 3.927563 2.192505 3.615557 4.082187 2.484722 5.348758 4.615174 5.209333 4.711770 3.763644 4.977513 2.835275 2.916245 4.142155 0.000000 3.691838 2.123796 3.910762 3.290637 3.036331 3.070241 4.828845 3.372712 4.561618 1.108433 5.318034 5.561867 2.180224 3.913453 3.813640 2.141259 5.382567 5.221608 5.355505 4.011977 2.597399 4.157480 3.945843 4.181524 5.255973 1.800331 0.000000 4.887011 6.017417 2.120172 4.035033 5.128099 2.800581 4.049896 4.993714 6.260308 5.823402 1.107106 6.405861 7.279881 5.960161 2.441699 3.479653 3.678958 3.853032 5.141945 5.949335 5.366130 4.767250 3.001195 6.890342 6.805955 5.208518 5.568505 0.000000 4.104253 5.685067 2.197886 3.501561 4.471344 2.921482 2.917372 4.706551 5.366662 5.886838 1.118030 5.504317 7.357461 5.070067 2.843126 3.936360 2.655781 2.417894 3.915127 5.428190 5.375666 4.595464 2.638428 6.199481 5.691253 5.289680 5.892152 1.791544 0.000000 4.361860 6.080233 2.108460 4.452250 5.095780 3.445890 4.317482 5.772615 5.491759 5.893347 1.106063 5.252082 7.236213 5.902487 3.617501 4.141263 4.292702 3.680719 5.350960 6.602083 6.189748 5.820963 2.405419 6.236322 6.092287 5.046535 5.955282 1.778438 1.792997 0.000000 3.399200 5.032139 5.648040 5.837385 4.616001 6.240861 5.979794 7.107951 2.173582 5.340477 6.454828 1.105380 5.615679 4.730012 7.271255 6.480542 6.982346 5.281707 6.129581 7.183247 7.365274 7.990526 4.626341 2.542577 2.538550 4.747311 6.366662 7.501009 6.559484 6.291977 0.000000 2.680414 4.928548 4.393718 4.896637 4.063260 5.180006 4.751073 6.342335 2.179365 5.292339 4.933753 1.103995 6.025947 4.297014 6.095627 5.667193 5.636158 3.868475 5.056805 6.547962 6.778859 7.056067 3.405439 3.109980 2.539191 4.564246 6.144427 6.023664 4.922380 4.738889 1.791681 0.000000 2.688640 4.446537 4.267644 5.053173 4.061513 5.041520 5.432603 6.414614 2.178572 4.352978 5.151165 1.104122 4.840688 4.588914 6.078894 5.187130 6.327182 4.742335 5.889706 6.756219 6.562044 7.227152 3.265994 2.541232 3.109244 3.499078 5.263450 6.123694 5.504664 4.926175 1.791097 1.790170 0.000000 4.806761 3.397352 5.666366 5.454995 4.623756 5.280653 6.886362 5.709590 5.003643 2.177352 7.115131 5.727568 1.106019 5.340663 6.160407 4.405147 7.616104 7.050197 7.314069 6.120176 4.953790 6.603946 5.376544 4.188564 5.834936 2.560276 2.510812 7.494036 7.797007 7.463840 6.204718 6.621483 5.237717 0.000000 4.722164 2.647721 6.077542 5.049589 4.102654 5.358650 6.451265 4.970730 4.845284 2.177773 7.535745 5.953038 1.104027 4.515701 6.194640 4.601376 7.231806 6.804497 6.632317 5.094195 4.212496 5.953476 5.790695 3.971038 5.386813 3.106287 2.539101 7.957126 8.008781 8.067183 6.380267 6.830869 5.787644 1.792618 0.000000 3.918972 2.704224 5.664842 5.109962 3.862945 5.358903 6.336926 5.544303 3.672627 2.182761 7.106559 4.511521 1.104375 4.330329 6.375119 4.771748 7.247692 6.398568 6.573829 5.711249 5.041205 6.583463 5.116105 2.678960 4.383735 2.528900 3.102242 7.712870 7.599351 7.428819 4.816555 5.499967 4.274276 1.794066 1.788038 0.000000 0.7681006 0.5815138 0.4638457 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= 173 173 173 174 174 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 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= 7750 NPrTT= 38017 LenC2= 7400 LenP2D= 24424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.17D-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= 173 173 173 174 174 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -598.884040840398 -598.987870623914 -0.103829783516 -599.209493759629 -0.221623135715 -599.211722706874 -0.002228947245 -599.215411104855 -0.003688397981 -599.215471957370 -0.000060852515 -599.215478198374 -0.000006241004 -599.215460719964 0.000017478410 -599.215460990490 -0.000000270526 -599.215461060477 -0.000000069987 -599.215461142144 -0.000000081667 -599.215461146507 -0.000000004364 -599.215461146719 -0.000000000212 -599.215461146751 -0.000000000031 -599.215461146751 0.000000000000 -599.215461147 15 5.967057263456e+02 -3.306573281834e+03 1.155841503144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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. 4.89810086e-01 -1.96052865e-01 4.08239706e-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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000532772 -0.011739406 -0.009307434 -0.000279320 0.016748978 0.017636001 -0.005949518 -0.013788272 -0.000057391 -0.002055732 0.001018401 0.012678760 -0.007838472 -0.008819011 0.001241555 0.004407087 0.017396430 -0.010750776 0.004785237 -0.006217383 -0.003277855 -0.001321179 0.004436763 0.000533835 0.000839116 -0.001718203 -0.001743225 -0.003401405 0.005726006 -0.000420040 0.004391328 0.008844643 -0.008241196 0.007022172 -0.001597304 -0.001990612 0.000928433 0.005028743 -0.002782718 -0.005130551 -0.005729873 -0.000858376 0.003425592 -0.001934833 0.000255911 -0.006284799 -0.011022632 0.003583798 -0.007014184 -0.001587957 -0.002301896 0.000728386 -0.000591468 0.001713394 0.001072952 0.000269864 0.008598743 0.001905534 -0.002582466 0.006854603 0.000172146 0.003985846 -0.000906281 -0.006663671 -0.002879824 -0.003248965 -0.004020754 0.001983868 -0.000554284 0.003196250 0.000330045 0.001482857 0.005468518 -0.000353767 0.003653261 -0.000323198 0.002155795 -0.004535036 0.007046656 0.007111255 -0.003993917 -0.002962147 0.000413821 -0.000554831 0.000535080 -0.005729661 0.002095079 0.001033087 -0.002176689 -0.002016152 0.006576572 0.000321810 0.001223921 -0.001061426 -0.004274518 0.001383743 -0.001021965 0.004649388 -0.001863009 0.000394065 0.003848591 -0.005796848 -0.004075500 0.000513787 0.001562398 0.004942839 -0.002040768 0.000702983 0.017636001 0.005420241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -599.230136086610 -599.230166403770 -0.000030317160 -599.230165985040 0.000000418730 -599.230166653352 -0.000000668312 -599.230166660621 -0.000000007269 -599.230166663665 -0.000000003044 -599.230166663846 -0.000000000181 -599.230166663835 0.000000000010 -599.230166664 8 5.961291204777e+02 -3.258689448662e+03 1.132367857521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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 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 -18.768290 -18.755797 -13.951688 -9.987465 -9.944798 -9.934711 -9.909170 -9.904693 -9.895993 -9.890964 -9.882769 -9.877766 -9.876731 -0.957478 -0.900318 -0.795320 -0.729458 -0.688163 -0.676547 -0.618188 -0.609019 -0.594485 -0.558925 -0.552992 -0.529769 -0.485802 -0.455542 -0.444659 -0.421296 -0.412499 -0.401150 -0.398304 -0.384312 -0.372586 -0.356440 -0.349801 -0.346010 -0.343120 -0.335460 -0.333294 -0.328481 -0.315965 -0.315307 -0.311769 -0.307387 -0.299296 -0.291026 -0.286964 -0.277360 -0.242551 -0.221303 -0.206875 -0.139290 0.055967 0.069222 0.078643 0.085007 0.092703 0.102696 0.110255 0.111134 0.116835 0.122725 0.124420 0.141391 0.142925 0.150696 0.152780 0.158664 0.162022 0.169980 0.170218 0.173066 0.178100 0.180344 0.183877 0.187828 0.193823 0.197567 0.204318 0.205040 0.211380 0.218090 0.225885 0.229861 0.239637 0.244581 0.259960 0.272567 0.280800 0.283562 0.286715 0.294255 0.302338 0.307351 0.311194 0.324801 0.334858 0.346857 0.347942 0.365199 0.371643 0.384722 0.398971 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2.810018 2.735491 2.677551 2.749509 2.988110 2.717841 2.720025 2.966048 2.902691 2.876555 2.867815 2.819903 3.231339 3.688099 5.279440 5.138497 57.401225 57.404018 57.408154 57.391925 57.396995 57.385830 57.383237 57.398996 57.399308 57.381152 80.071486 105.842933 105.846714 5.961291204777D+02 PT3558.100S 2018-04-12T14:24:14.000+02:00 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.306640 -0.242926 -0.306074 0.285651 -0.044609 -0.466207 -0.742362 -0.748303 -0.226682 -0.217411 -0.645988 -0.697829 -0.706398 0.208265 0.211024 0.196850 0.212455 0.240242 0.208595 0.213537 0.239501 0.217587 0.303420 0.223128 0.208184 0.211718 0.199236 0.218214 0.203277 0.222134 0.215250 0.230677 0.223372 0.209138 0.230841 0.219134 0.00000 -9.93471 -9.90917 -9.90469 -9.89599 -9.89096 -9.88277 -9.87777 -9.87673 -0.95748 -0.90032 -0.79532 -0.72946 -0.68816 -0.67655 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76829 -18.75580 -13.95169 -9.98746 -9.94480 -9.93471 -9.90917 -9.90469 -9.89599 -9.89096 -9.88277 -9.87777 -9.87673 -0.95748 -0.90032 -0.79532 -0.72946 -0.68816 -0.67655 -0.61819 -0.60902 -0.59449 -0.55892 -0.55299 -0.52977 -0.48580 -0.45554 -0.44466 -0.42130 -0.41250 -0.40115 -0.39830 -0.38431 -0.37259 -0.35644 -0.34980 -0.34601 -0.34312 -0.33546 -0.33329 -0.32848 -0.31596 -0.31531 -0.31177 -0.30739 -0.29930 -0.29103 -0.28696 -0.27736 -0.24255 -0.22130 -0.20688 -0.13929 0.05597 0.06922 0.07864 0.08501 0.09270 0.10270 0.11025 0.11113 0.11683 0.12272 0.12442 0.14139 0.14292 0.15070 0.15278 0.15866 0.16202 0.16998 0.17022 0.17307 0.17810 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-1.18121 -0.71742 -0.30148 -0.35277 0.33727 0.02042 -0.25786 0.38286 -0.28620 0.01552 -0.08346 -0.29782 -0.06326 0.00117 0.17045 -0.05249 -0.15501 0.21582 -0.18499 -0.01793 0.04108 0.08887 -0.09668 0.09690 0.18854 0.01642 -0.33827 -0.48909 -0.10088 0.43012 0.13196 0.02813 0.13688 -0.42130 0.40719 -0.08958 -0.21125 0.40214 -0.17005 -0.12774 -0.31099 -0.04563 -0.23785 0.14252 -0.82936 0.23636 0.47835 0.31498 -0.45580 -0.88940 0.00649 -0.01949 0.09455 0.03237 -0.24641 0.09902 -0.15547 0.27563 0.70810 0.46902 -1.33282 -0.11822 -0.62306 -0.01160 0.78529 -0.33219 0.29704 0.71552 -1.15623 0.81058 -0.02784 -0.02986 0.38947 0.14088 -0.06794 -0.11051 0.05969 -0.03336 0.16961 0.17068 0.01020 0.00385 -0.02801 -0.08814 -0.01028 -0.01992 0.00492 0.02846 -0.13371 0.01416 -0.03293 0.01325 0.00590 -0.00109 -0.00335 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 15 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|15 H 1S|2S|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 1.13237 0.85938 0.93772 0.93028 0.95451 1.29013 1.17202 0.17897 0.46688 0.39535 1.13239 0.85935 0.94315 0.90930 1.33553 0.97665 1.10112 0.48847 0.19482 0.32178 1.15923 0.83120 0.82313 0.71499 0.94939 1.02037 1.10629 0.14650 0.21614 0.36209 1.17441 0.81395 0.72705 0.49792 0.83912 0.85468 0.86611 0.00134 -0.01352 -0.00672 1.17465 0.81387 0.76120 0.54378 0.83830 0.72137 0.89345 0.03597 0.06923 0.16317 1.17436 0.81414 0.72800 0.66094 0.87634 0.91910 0.82365 0.15931 0.17300 0.08775 1.17426 0.81426 0.72330 0.70784 0.92489 0.86360 0.91498 0.23538 0.14190 0.22684 1.17426 0.81426 0.72293 0.71509 0.88585 0.91663 0.90084 0.17926 0.20571 0.20115 1.17443 0.81418 0.74646 0.59683 0.71163 0.96048 0.90357 0.01460 0.16304 0.11498 1.17441 0.81423 0.74574 0.60188 0.94506 0.85155 0.78489 0.15877 0.05706 0.09873 1.17430 0.81444 0.73356 0.68190 0.92659 0.83623 0.90778 0.23435 0.13157 0.19666 1.17423 0.81435 0.72628 0.68315 0.89859 0.92154 0.89645 0.17863 0.21813 0.17777 1.17424 0.81431 0.72569 0.68910 0.90654 0.88353 0.92217 0.20263 0.15287 0.21665 0.51726 0.28362 0.51467 0.29062 0.52085 0.26464 0.51089 0.28016 0.50970 0.25063 0.51108 0.28630 0.51040 0.27569 0.51046 0.26256 0.51065 0.28173 0.49388 0.20018 0.51474 0.26958 0.51548 0.28927 0.51344 0.26241 0.51780 0.28871 0.51395 0.26860 0.51414 0.28955 0.51359 0.26911 0.50803 0.28151 0.50903 0.26544 0.50877 0.26463 0.50784 0.28656 0.50886 0.26298 0.51005 0.27453 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.317616 -0.262556 -0.329331 0.245660 -0.014981 -0.416584 -0.727264 -0.715982 -0.200197 -0.232324 -0.637373 -0.689106 -0.687737 0.199114 0.194707 0.214508 0.208952 0.239663 0.202618 0.213908 0.226982 0.207618 0.305941 0.215674 0.195247 0.224149 0.193487 0.217449 0.196313 0.217305 0.210453 0.225528 0.226598 0.205604 0.228159 0.215415 0.00000 4.35932984e-01 -1.77901188e-01 2.69414756e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1080 -0.4522 0.6848 1.3788 -76.4621 -81.1737 -88.0235 0.1688 -0.4335 -2.5774 5.4243 0.7127 -6.1370 0.1688 -0.4335 -2.5774 33.2921 4.3828 37.8466 6.7395 -6.5018 8.2065 13.2355 -12.5328 -3.3608 -2.1201 -1542.9716 -1508.1985 -894.2799 -141.2989 -7.0936 -159.3542 -167.8062 -44.7800 -159.7245 -524.2846 -416.2896 -393.6551 -52.1787 -9.9097 -48.4114 0 -599.2301667 9.854E-9 1.045E-5 4.0328654,0.5298787,-4.5627441,0.1255314,-0.3222933,-1.9162611 C01 [X(C10H23N1O2)] 0.435933 -0.1779012 0.2694148 @ -0.000021505 0.000009819 0.000016817 0.000014240 0.000018787 -0.000002859 0.000014357 0.000023304 0.000024523 -0.000006587 -0.000011611 0.000016916 0.000008740 -0.000022381 -0.000022980 0.000009355 -0.000005181 -0.000027430 -0.000003571 0.000012626 -0.000011039 -0.000016489 0.000022017 -0.000014110 0.000003400 -0.000007596 0.000004806 0.000009351 -0.000005348 0.000033389 -0.000003660 -0.000009866 -0.000021202 -0.000000661 -0.000007376 0.000000617 0.000010385 0.000000021 0.000010237 -0.000007002 -0.000004866 0.000004581 -0.000000560 0.000005725 -0.000009262 0.000001546 0.000002550 0.000000486 -0.000003787 0.000000972 -0.000007012 -0.000003407 -0.000003485 -0.000005992 -0.000008267 -0.000005620 -0.000008242 -0.000006002 -0.000010528 -0.000005107 0.000001840 -0.000008241 0.000000745 -0.000000075 -0.000003382 -0.000009330 0.000000892 0.000006988 -0.000015692 -0.000001662 -0.000005804 0.000009297 -0.000007077 -0.000008585 0.000003842 0.000000984 -0.000001307 0.000001987 -0.000001430 0.000001569 -0.000007483 0.000002930 0.000006773 -0.000013260 -0.000001693 0.000013294 -0.000012998 0.000005256 0.000011179 -0.000003331 -0.000000695 -0.000004319 0.000010863 0.000001070 -0.000000407 0.000005426 0.000003037 -0.000000841 0.000012148 0.000006304 0.000000185 0.000017098 0.000000368 -0.000005825 0.000012442 0.000000076 -0.000003242 0.000011108 166.11249999999995 AuxInfo=1/0/N:12,13,7,8,11,9,10,6,5,4,3,1,2/E:(1,2)(3,4)(6,7)(12,13)/rA:36OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s1;s2;s3;s9;s10;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000290254 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,13,7,8,11,9,10,6,5,4,3,1,2/E:(1,2)(3,4)(6,7)(12,13)/rA:36OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s1;s2;s3;s9;s10;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8717.inp" -scrdir="/scratch/" chk=000290254-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 000290254 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000398 0.000077 0.121657 0.028877 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.769322e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.9623249895 176 404 176 53 53 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,7,8,11,9,10,6,5,4,3,1,2/E:(1,2)(3,4)(6,7)(12,13)/rA:36OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s1;s2;s3;s9;s10;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417693 0.000000 2.873903 4.083986 0.000000 2.462728 2.586900 2.612520 0.000000 1.461992 1.465301 3.255473 1.563275 0.000000 2.975156 3.320852 1.472938 1.573770 2.636529 0.000000 2.970218 3.853172 3.091079 1.552350 2.504880 2.564102 0.000000 3.799815 2.918709 3.904114 1.551140 2.511235 2.530285 2.534846 0.000000 1.480493 2.982055 4.254110 3.800201 2.463596 4.442500 4.154944 4.967577 0.000000 2.964551 1.482283 3.904400 3.284903 2.528377 3.316952 4.715662 3.683600 3.594386 0.000000 3.984641 5.443509 1.468682 3.545673 4.429401 2.525023 3.445633 4.768375 5.293117 5.367304 0.000000 2.427892 4.335290 4.544727 4.866646 3.770108 5.174546 5.038427 6.212705 1.527747 4.607489 5.367080 0.000000 4.059514 2.423455 5.340785 4.729608 3.737648 4.843923 6.115573 4.971057 4.200243 1.530005 6.809162 5.137258 0.000000 2.113556 2.002101 4.209861 2.182427 1.112365 3.567617 2.629633 2.779434 2.615771 3.372325 5.228190 4.048199 4.340602 0.000000 4.003278 4.239689 2.098711 2.169386 3.549627 1.108982 2.802873 2.666492 5.479817 4.262186 2.562637 6.194188 5.773202 4.342127 0.000000 3.319722 3.032287 2.120902 2.187740 2.870042 1.107714 3.509987 2.728432 4.674071 2.629901 3.348377 5.460398 4.098420 3.889617 1.767141 0.000000 3.961913 4.726445 3.333790 2.195473 3.483616 2.770211 1.105540 2.804152 5.217702 5.457812 3.321017 6.007766 6.919013 3.665772 2.557213 3.777937 0.000000 2.630768 4.195842 2.824969 2.204226 2.749977 2.855158 1.103131 3.505669 3.726833 4.948803 3.019142 4.327158 6.317755 2.949004 3.254259 3.854458 1.792480 0.000000 3.392037 4.036153 4.145273 2.205794 2.747450 3.536123 1.107404 2.758400 4.291269 5.161196 4.526507 5.317546 6.430248 2.398475 3.781481 4.363166 1.787926 1.790184 0.000000 4.097601 3.064256 4.783803 2.208645 2.701320 3.513572 2.820399 1.106045 5.027883 4.151533 5.627532 6.396026 5.251115 2.513977 3.711896 3.737785 3.218803 3.816058 2.588839 0.000000 4.119174 2.671986 4.180442 2.209002 2.822826 2.754865 3.510219 1.104390 5.230198 3.133905 5.226681 6.493240 4.306374 3.260824 2.971210 2.488144 3.803421 4.375561 3.798504 1.781270 0.000000 4.635634 3.997796 4.161379 2.192028 3.483230 2.791253 2.745930 1.106012 5.895904 4.621539 4.741931 7.047441 5.951692 3.741859 2.462514 3.121787 2.558002 3.783085 3.041914 1.789329 1.793918 0.000000 2.087666 3.748651 1.025789 2.730813 2.873053 2.082029 3.156545 4.189361 3.345126 3.649484 2.111677 3.523393 4.980250 3.795750 2.950112 2.612606 3.685233 2.664379 4.084252 4.913948 4.481028 4.654622 0.000000 2.121948 2.632064 4.796699 4.202102 2.705483 4.815612 4.858124 5.147866 1.107553 3.110363 6.003934 2.193463 3.356662 2.883022 5.892288 4.800442 5.920330 4.605975 4.963887 5.173098 5.196351 6.169576 3.949772 0.000000 2.116684 3.391249 4.914356 4.018436 2.714806 4.966834 4.084841 5.063962 1.111056 4.336711 5.822134 2.191327 4.921842 2.396136 5.915664 5.323060 5.178352 3.701615 3.941746 4.903619 5.475099 5.974255 4.070392 1.797054 0.000000 2.510527 2.128505 3.215083 3.324094 2.624570 3.045491 4.610012 4.123476 3.216260 1.106653 4.673112 3.927563 2.192505 3.615557 4.082187 2.484722 5.348759 4.615174 5.209334 4.711771 3.763644 4.977513 2.835276 2.916245 4.142155 0.000000 3.691837 2.123796 3.910762 3.290637 3.036330 3.070241 4.828844 3.372712 4.561617 1.108433 5.318034 5.561867 2.180224 3.913453 3.813640 2.141259 5.382567 5.221607 5.355504 4.011977 2.597399 4.157480 3.945843 4.181524 5.255972 1.800331 0.000000 4.887011 6.017417 2.120171 4.035032 5.128099 2.800580 4.049895 4.993714 6.260308 5.823402 1.107106 6.405862 7.279881 5.960160 2.441699 3.479652 3.678958 3.853032 5.141945 5.949334 5.366129 4.767250 3.001195 6.890342 6.805955 5.208518 5.568505 0.000000 4.104254 5.685068 2.197885 3.501560 4.471344 2.921481 2.917371 4.706551 5.366662 5.886838 1.118029 5.504317 7.357462 5.070067 2.843126 3.936360 2.655781 2.417894 3.915127 5.428191 5.375666 4.595464 2.638428 6.199481 5.691253 5.289680 5.892152 1.791544 0.000000 4.361860 6.080234 2.108461 4.452250 5.095780 3.445890 4.317482 5.772616 5.491759 5.893347 1.106064 5.252083 7.236213 5.902487 3.617501 4.141263 4.292703 3.680719 5.350960 6.602084 6.189749 5.820964 2.405419 6.236323 6.092287 5.046536 5.955283 1.778439 1.792997 0.000000 3.399200 5.032139 5.648041 5.837385 4.616000 6.240861 5.979794 7.107951 2.173582 5.340477 6.454828 1.105379 5.615680 4.730012 7.271255 6.480541 6.982345 5.281707 6.129580 7.183248 7.365274 7.990526 4.626341 2.542578 2.538550 4.747311 6.366662 7.501009 6.559484 6.291977 0.000000 2.680414 4.928548 4.393718 4.896637 4.063260 5.180006 4.751073 6.342335 2.179365 5.292339 4.933753 1.103995 6.025948 4.297014 6.095627 5.667193 5.636159 3.868475 5.056805 6.547963 6.778859 7.056067 3.405439 3.109981 2.539191 4.564246 6.144427 6.023665 4.922381 4.738889 1.791681 0.000000 2.688639 4.446538 4.267644 5.053173 4.061512 5.041519 5.432602 6.414614 2.178572 4.352978 5.151165 1.104121 4.840688 4.588913 6.078893 5.187129 6.327182 4.742334 5.889705 6.756219 6.562044 7.227152 3.265993 2.541232 3.109243 3.499078 5.263449 6.123694 5.504664 4.926175 1.791097 1.790169 0.000000 4.806761 3.397352 5.666366 5.454995 4.623756 5.280654 6.886362 5.709590 5.003643 2.177353 7.115131 5.727569 1.106018 5.340663 6.160407 4.405146 7.616104 7.050196 7.314069 6.120176 4.953790 6.603946 5.376545 4.188564 5.834936 2.560276 2.510812 7.494036 7.797007 7.463840 6.204719 6.621484 5.237718 0.000000 4.722165 2.647721 6.077542 5.049589 4.102655 5.358650 6.451265 4.970730 4.845285 2.177773 7.535746 5.953039 1.104027 4.515701 6.194639 4.601375 7.231806 6.804497 6.632317 5.094195 4.212495 5.953476 5.790695 3.971039 5.386814 3.106287 2.539101 7.957125 8.008781 8.067184 6.380268 6.830870 5.787645 1.792618 0.000000 3.918971 2.704223 5.664841 5.109962 3.862945 5.358902 6.336925 5.544302 3.672627 2.182761 7.106559 4.511521 1.104375 4.330329 6.375118 4.771747 7.247691 6.398568 6.573829 5.711249 5.041204 6.583462 5.116105 2.678960 4.383734 2.528899 3.102242 7.712869 7.599351 7.428819 4.816555 5.499967 4.274276 1.794066 1.788039 0.000000 C10H23NO2 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,7,8,11,9,10,6,5,4,3,1,2/E:(1,2)(3,4)(6,7)(12,13)/rA:36OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s1;s2;s3;s9;s10;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7681007 0.5815138 0.4638457 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= 7750 NPrTT= 38017 LenC2= 7400 LenP2D= 24424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.17D-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= 36 MxSgA2= 36. 1 Closed 1 0 1 -598.905694310360 -599.003404788371 -0.097710478011 -599.222382062699 -0.218977274328 -599.225695336478 -0.003313273779 -599.229846384897 -0.004151048418 -599.229942075063 -0.000095690167 -599.229948432434 -0.000006357370 -599.230177937709 -0.000229505276 -599.230178260521 -0.000000322812 -599.230178299519 -0.000000038998 -599.230178366864 -0.000000067345 -599.230178368523 -0.000000001658 -599.230178368755 -0.000000000232 -599.230178368767 -0.000000000012 -599.230178368775 -0.000000000008 -599.230178369 15 5.961290604797e+02 -3.258689310746e+03 1.132367746908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200166. IVT= 113962 IEndB= 113962 NGot= 939524096 MDV= 818096459 LenX= 818096459 LenY= 818065042 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= 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124096586. 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.52D-15 1.00D-09 XBig12= 1.05D+02 1.73D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.52D-15 1.00D-09 XBig12= 9.71D+00 4.33D-01. 108 vectors produced by pass 2 Test12= 6.52D-15 1.00D-09 XBig12= 1.72D-02 1.06D-02. 108 vectors produced by pass 3 Test12= 6.52D-15 1.00D-09 XBig12= 3.57D-06 1.62D-04. 41 vectors produced by pass 4 Test12= 6.52D-15 1.00D-09 XBig12= 8.85D-11 6.86D-07. 3 vectors produced by pass 5 Test12= 6.52D-15 1.00D-09 XBig12= 2.70D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 476 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.274 -1.535 128.204 2.638 0.070 113.612 190.507 -3.177 192.399 0.610 -0.256 182.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2018S 2018-04-12T14:32:47.000+02:00 -18.76829 -18.75580 -13.95171 -9.98746 -9.94480 -9.93471 -9.90918 -9.90470 -9.89599 -9.89096 -9.88277 -9.87777 -9.87673 -0.95748 -0.90032 -0.79533 -0.72946 -0.68816 -0.67655 -0.61819 -0.60902 -0.59448 -0.55892 -0.55299 -0.52977 -0.48580 -0.45554 -0.44466 -0.42130 -0.41250 -0.40115 -0.39831 -0.38432 -0.37259 -0.35644 -0.34980 -0.34601 -0.34312 -0.33546 -0.33329 -0.32848 -0.31596 -0.31531 -0.31177 -0.30739 -0.29930 -0.29103 -0.28697 -0.27736 -0.24255 -0.22130 -0.20687 -0.13931 0.05597 0.06924 0.07864 0.08500 0.09270 0.10269 0.11026 0.11114 0.11683 0.12272 0.12442 0.14139 0.14292 0.15069 0.15278 0.15867 0.16202 0.16998 0.17022 0.17307 0.17809 0.18034 0.18388 0.18783 0.19382 0.19756 0.20432 0.20504 0.21138 0.21810 0.22589 0.22985 0.23963 0.24457 0.25996 0.27258 0.28081 0.28357 0.28673 0.29427 0.30235 0.30737 0.31120 0.32481 0.33487 0.34685 0.34793 0.36522 0.37164 0.38472 0.39896 0.40106 0.40365 0.42300 0.43960 0.44525 0.45693 0.47859 0.48398 0.51357 0.52011 0.54559 0.56728 0.57082 0.62416 0.65141 0.70295 0.74624 0.82447 0.83512 0.84864 0.85376 0.86548 0.87750 0.89973 0.91558 0.93741 0.94703 0.96822 0.98585 0.99684 1.01834 1.02990 1.04610 1.05716 1.06368 1.07269 1.07831 1.08879 1.09341 1.11265 1.12148 1.13481 1.15105 1.15605 1.17172 1.18400 1.19659 1.21281 1.24820 1.26285 1.28770 1.30511 1.32061 1.32415 1.34152 1.43404 1.49816 1.73628 1.84325 22.45488 22.51683 22.53643 22.56000 22.60124 22.62699 22.64346 22.65714 22.66634 22.69749 31.53734 41.54444 41.57550 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.317630 -0.262585 -0.329327 0.245381 -0.014735 -0.416669 -0.727238 -0.715936 -0.200241 -0.232301 -0.637297 -0.689012 -0.687703 0.199108 0.194760 0.214509 0.208982 0.239641 0.202624 0.213920 0.226970 0.207614 0.305924 0.215720 0.195265 0.224103 0.193464 0.217435 0.196300 0.217293 0.210409 0.225500 0.226584 0.205596 0.228166 0.215408 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.317630 -0.262585 -0.023402 0.245381 0.184372 -0.007400 -0.075991 -0.067433 0.210744 0.185266 -0.006269 -0.026520 -0.038533 0.00000 2.37601861e-01 3.42120343e-01 -3.47235624e-01 1.32274249e+02 -1.53469619e+00 1.28203565e+02 2.63766294e+00 7.04310956e-02 1.13612026e+02 -11.4058 -0.0004 -0.0003 0.0007 10.7465 16.0670 18.0446 38.7097 68.6122 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 14.8188 38.5569 68.5521 79.1895 91.9069 95.7985 118.3875 152.9900 170.6737 197.5824 201.7632 222.4224 238.5733 239.7212 251.0606 262.4090 268.4678 296.5816 304.4966 357.4130 363.2080 394.4318 433.8752 502.6562 535.8859 646.1664 659.1085 773.2147 793.1232 808.7313 818.8584 854.3174 883.9344 912.2811 932.4298 937.6361 945.6427 998.1085 1006.3566 1010.8574 1033.9340 1055.3151 1103.6173 1107.3069 1112.5014 1120.1637 1136.8667 1139.9115 1168.4794 1195.8871 1201.2562 1244.6576 1247.0934 1262.1337 1290.9822 1307.9397 1340.1330 1351.7826 1361.6108 1369.5229 1374.3013 1391.2837 1393.1185 1398.3020 1432.9001 1455.1874 1457.8988 1459.9781 1461.5739 1467.6384 1469.1437 1476.4243 1478.2521 1480.7297 1482.6296 1487.9004 1491.0216 1494.9822 1500.4836 2866.2926 2951.2580 2955.6838 2962.7174 2970.2701 2972.7905 2978.4426 2987.1029 2991.0480 2996.3199 3015.5923 3020.7238 3036.3578 3055.5734 3061.2315 3070.2087 3082.3236 3084.0045 3088.5971 3092.1941 3095.2816 3096.6263 3486.6542 3.3181 2.2820 2.6109 2.7154 2.0405 2.1735 2.3169 2.6048 1.3197 1.2227 1.4243 2.5974 1.8885 1.6863 1.2497 1.9577 1.8164 3.0070 2.9820 2.6236 3.0811 2.2205 2.5652 3.2202 3.1445 1.7888 2.7606 3.3225 3.0041 1.1114 1.1268 2.7009 2.2368 1.8241 2.9411 1.4763 3.1103 1.7499 2.1143 1.4104 3.0843 4.6667 1.9427 1.9540 1.3424 1.8188 1.4912 1.5135 2.8861 2.8021 3.2920 2.4909 1.1972 1.1539 1.2921 1.2354 1.2745 1.2128 1.2571 1.2743 1.2288 1.2495 1.2230 1.2759 1.1301 1.0645 1.0621 1.0420 1.0411 1.0516 1.0930 1.0693 1.0575 1.0685 1.1050 1.0795 1.0662 1.0785 1.0604 1.0558 1.0716 1.0725 1.0595 1.0547 1.0389 1.0384 1.0361 1.0360 1.0743 1.1017 1.1019 1.1038 1.0989 1.0987 1.0989 1.0991 1.0989 1.0989 1.0986 1.1012 1.1013 1.0749 0.0004 0.0020 0.0072 0.0100 0.0102 0.0118 0.0191 0.0359 0.0226 0.0281 0.0342 0.0757 0.0633 0.0571 0.0464 0.0794 0.0771 0.1558 0.1629 0.1975 0.2395 0.2035 0.2845 0.4794 0.5320 0.4400 0.7066 1.1703 1.1134 0.4283 0.4451 1.1614 1.0297 0.8944 1.5066 0.7647 1.6387 1.0271 1.2616 0.8491 1.9426 3.0621 1.3941 1.4116 0.9789 1.3446 1.1356 1.1587 2.3217 2.3611 2.7988 2.2736 1.0970 1.0830 1.2688 1.2452 1.3486 1.3057 1.3732 1.4082 1.3674 1.4250 1.3985 1.4698 1.3672 1.3281 1.3301 1.3086 1.3103 1.3346 1.3899 1.3733 1.3616 1.3804 1.4312 1.4080 1.3966 1.4201 1.4066 5.1105 5.4990 5.5201 5.4795 5.4825 5.4096 5.4274 5.4470 5.4609 5.6825 5.9030 5.9238 5.9956 6.0450 6.0660 6.1031 6.1522 6.1578 6.1761 6.1891 6.2164 6.2219 7.6994 0.2619 0.0168 0.9065 0.1298 1.0707 4.2430 1.9310 0.5197 2.7802 2.3268 2.5601 0.7282 2.6325 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