Gaussian 09 GINC-KIMIK2023 CBGUSER 000211596 EM64L-G09RevD.01 19-Nov-2017 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 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,12,10,11,8,9,13,5,6,7,4,3,1,2/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,11.3/rA:30OONCCCC3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s7;s7;s8;s9;s10s11;s2;s13;s14;s4;s5;s5;s6;s6;s3;s8;s9;s1;s10;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29285.inp" -scrdir="/scratch/" chk=000211596.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 000211596 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 16 16 14 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 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 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 0 0 2 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 15 4 24 6 13 5 7 21 5 6 16 17 18 19 20 8 9 10 22 11 23 12 25 12 26 27 14 28 29 15 30 1.4278 0.9886 1.4473 1.4559 1.4877 1.4219 1.0299 1.5434 1.5458 1.1154 1.1144 1.1153 1.1018 1.1043 1.4104 1.4144 1.3944 1.0879 1.3933 1.086 1.3983 1.0899 1.3994 1.0899 1.0858 1.4439 1.1102 1.1109 1.2047 1.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 5 5 7 1 1 1 5 5 6 3 3 3 4 4 17 2 2 2 4 4 19 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 2 2 14 14 28 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 24 13 7 21 21 5 6 16 6 16 16 4 17 18 17 18 18 4 19 20 19 20 20 8 9 9 10 22 22 11 23 23 12 25 25 12 26 26 11 27 27 14 28 29 28 29 29 110.4651 113.0866 118.9117 110.3796 114.4918 111.2827 107.5238 102.8529 113.6279 110.2065 110.7912 109.1572 110.7964 111.6003 108.7739 109.0459 107.4031 104.8881 110.2453 109.2525 111.4145 111.3595 109.5809 121.7887 118.3177 119.6678 119.6782 120.2118 120.1054 119.6167 120.4122 119.9696 120.7591 119.4642 119.7767 120.7493 119.5267 119.7236 119.5257 120.2618 120.2125 105.1666 109.6094 108.1776 111.7801 111.9738 109.9523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 13 14 13 14 14 15 14 15 15 30 15 30 7 9 7 9 -1 -1 -2 -2 179.8338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2644 180.1552 179.8267 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 24 24 24 13 13 13 6 6 6 7 7 7 21 21 21 5 5 21 21 1 1 1 6 6 6 16 16 16 1 1 1 5 5 5 16 16 16 3 3 9 9 3 3 8 8 7 7 22 22 7 7 23 23 8 8 25 25 9 9 26 26 1 1 1 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 6 6 6 13 13 13 5 5 5 5 5 5 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 6 16 4 19 20 14 28 29 4 17 18 4 17 18 8 9 8 9 3 17 18 3 17 18 3 17 18 2 19 20 2 19 20 2 19 20 10 22 10 22 11 23 11 23 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 -44.8814 80.1524 -162.8566 -172.2641 -52.2159 68.2605 -169.9866 -49.6766 70.2081 -149.84 -30.0788 89.5563 74.8938 -165.345 -45.7098 31.5468 -153.9345 165.0784 -20.4029 66.8607 -54.1416 -170.9844 -54.6809 -175.6832 67.474 -179.7013 59.2965 -57.5463 -155.4779 85.2553 -37.4228 -31.8638 -151.1307 86.1913 92.8428 -26.4241 -149.1022 173.9363 -5.2953 -0.5101 -179.7418 -173.9617 5.5798 0.6767 -179.7819 0.1968 -179.7674 179.4293 -0.5349 -0.5328 179.6861 179.9237 0.1426 -0.0471 179.9723 179.917 -0.0635 0.2177 -179.8018 179.9983 -0.0212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6595 LenP2D= 21780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.59D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00280 0.00426 0.00449 0.00718 0.01015 0.01375 0.01646 0.01938 0.01989 0.02047 0.02097 0.02107 0.02135 0.02138 0.02148 0.02375 0.02864 0.03459 0.04268 0.04758 0.05125 0.05458 0.05514 0.05922 0.06354 0.07519 0.08260 0.09519 0.10454 0.10573 0.11232 0.12926 0.13721 0.15564 0.15864 0.15995 0.16000 0.16001 0.16065 0.16071 0.16110 0.16374 0.17909 0.20196 0.21770 0.22034 0.22100 0.22931 0.23177 0.23331 0.24974 0.26963 0.27695 0.30241 0.31924 0.32331 0.32492 0.32647 0.32719 0.33114 0.33439 0.34069 0.34808 0.34854 0.34933 0.35279 0.35338 0.35762 0.37897 0.38157 0.39704 0.39861 0.40925 0.41731 0.42140 0.43325 0.43936 0.45408 0.45987 0.46481 0.47853 0.50265 1.04200 RFO step: Lambda=-1.89002962D-08. 1 2 3 0.00132073 0.00000122 0.00000000 0.00000204 0.00000200 0.00000200 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 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 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 2.78421 1.87735 2.78542 2.78820 2.76900 2.65119 1.92717 2.92548 2.91023 2.08593 2.08908 2.08655 2.09731 2.10352 2.69908 2.70000 2.66862 2.06836 2.65981 2.07485 2.67050 2.07202 2.67691 2.07186 2.06861 2.77286 2.10334 2.10176 2.32817 2.03165 1.89654 1.94542 2.20227 2.02742 2.04473 1.96826 1.89190 1.82128 1.96139 1.89631 1.91947 1.98755 1.92244 1.89565 1.89576 1.87774 1.88147 1.87868 1.93836 1.91944 1.91394 1.91601 1.89742 2.14001 2.07791 2.06527 2.09656 2.10449 2.08211 2.10759 2.08254 2.09303 2.11744 2.07380 2.09192 2.10854 2.08051 2.09412 2.07092 2.10665 2.10561 1.91419 1.91868 1.91534 1.91637 1.91920 1.87980 3.16668 3.13819 3.11592 3.15347 -0.91458 1.26858 -2.96947 -3.02509 -0.92980 1.17128 -3.07559 -0.96689 1.09752 -1.64702 0.48750 2.54437 1.64121 -2.50745 -0.45059 0.13499 -3.00943 3.12865 -0.01577 1.18738 -0.96175 -2.99393 -0.95746 -3.10659 1.14442 -3.08559 1.04846 -0.98371 -3.04545 1.12706 -0.95646 -0.85825 -2.96892 1.23075 1.25667 -0.85400 -2.93752 -3.13811 -0.00407 0.00629 3.14034 -3.13707 0.01065 0.00182 -3.13365 -0.01023 3.13862 3.13881 0.00448 -0.00626 3.14088 3.12918 -0.00687 0.00578 -3.13560 3.14004 -0.00134 0.00247 -3.13933 3.13848 -0.00332 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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0.00000 -0.00004 0.00011 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00004 -0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00009 -0.00007 0.00003 0.00000 0.00007 -0.00002 0.00002 0.00003 0.00003 -0.00014 0.00002 -0.00006 -0.00002 0.00006 -0.00001 0.00002 0.00004 0.00006 0.00002 -0.00008 -0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00027 0.00003 -0.00021 0.00016 0.00024 0.00008 0.00077 0.00073 0.00077 -0.00100 -0.00102 -0.00098 0.00012 0.00017 0.00014 0.00010 0.00015 0.00012 -0.00011 -0.00019 -0.00009 -0.00017 -0.00027 -0.00025 -0.00030 -0.00032 -0.00030 -0.00035 -0.00019 -0.00017 -0.00021 -0.00007 -0.00012 -0.00004 0.00002 -0.00002 0.00006 -0.00001 -0.00006 0.00002 0.00001 0.00011 0.00008 0.00018 -0.00001 0.00000 -0.00008 -0.00007 0.00000 -0.00005 -0.00010 -0.00015 0.00001 0.00003 0.00000 0.00002 -0.00007 0.00002 -0.00002 0.00008 0.00007 -0.00003 0.00005 -0.00005 -0.00003 0.00002 -0.00002 0.00002 -0.00003 -0.00011 -0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00010 0.00010 0.00003 0.00001 0.00007 0.00001 0.00002 0.00007 -0.00009 -0.00004 0.00004 -0.00002 0.00004 0.00001 -0.00006 0.00005 -0.00001 0.00005 -0.00001 0.00003 -0.00003 -0.00002 -0.00002 -0.00005 0.00005 -0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00007 0.00022 -0.00004 -0.00011 0.00027 0.00019 0.00027 0.00056 0.00055 0.00054 -0.00081 -0.00081 -0.00082 0.00038 0.00031 0.00033 -0.00056 -0.00063 -0.00061 -0.00104 -0.00081 -0.00010 0.00014 0.00039 0.00040 0.00042 0.00042 0.00043 0.00045 0.00045 0.00046 0.00049 0.00020 0.00019 0.00026 0.00016 0.00016 0.00023 0.00009 0.00008 0.00015 0.00016 0.00006 -0.00008 -0.00017 -0.00018 -0.00026 0.00005 -0.00004 0.00003 0.00002 0.00012 0.00012 0.00004 -0.00005 0.00012 0.00003 0.00006 -0.00005 0.00006 -0.00004 -0.00009 0.00001 0.00000 0.00010 -0.00012 0.00004 -0.00011 -0.00002 0.00001 -0.00003 -0.00001 -0.00006 0.00012 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00004 0.00008 0.00001 -0.00003 0.00006 0.00008 0.00008 0.00000 0.00009 -0.00005 -0.00001 -0.00010 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00009 0.00005 0.00006 -0.00011 -0.00006 -0.00003 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00008 -0.00001 -0.00001 -0.00004 -0.00005 0.00003 -0.00003 -0.00005 -0.00002 -0.00032 0.00044 0.00042 0.00035 0.00133 0.00128 0.00130 -0.00182 -0.00182 -0.00180 0.00050 0.00048 0.00047 -0.00045 -0.00048 -0.00049 -0.00116 -0.00099 -0.00019 -0.00003 0.00012 0.00015 0.00012 0.00010 0.00013 0.00010 0.00027 0.00030 0.00027 0.00013 0.00008 0.00022 0.00019 0.00014 0.00028 0.00007 0.00002 0.00016 0.00016 0.00017 0.00000 0.00000 -0.00019 -0.00026 -0.00004 -0.00010 0.00003 -0.00003 0.00002 -0.00004 0.00005 -0.00002 0.00012 0.00005 -0.00001 -0.00002 0.00004 0.00003 -0.00002 -0.00001 0.00005 0.00006 2.78409 1.87739 2.78531 2.78817 2.76902 2.65116 1.92715 2.92542 2.91035 2.08595 2.08909 2.08654 2.09732 2.10353 2.69909 2.69998 2.66859 2.06836 2.65982 2.07484 2.67050 2.07201 2.67689 2.07186 2.06861 2.77288 2.10333 2.10176 2.32814 2.03161 1.89662 1.94543 2.20225 2.02748 2.04482 1.96834 1.89190 1.82137 1.96133 1.89630 1.91937 1.98754 1.92242 1.89564 1.89576 1.87777 1.88147 1.87877 1.93840 1.91950 1.91383 1.91596 1.89738 2.13997 2.07793 2.06528 2.09655 2.10450 2.08211 2.10760 2.08255 2.09302 2.11744 2.07384 2.09189 2.10852 2.08052 2.09413 2.07094 2.10664 2.10561 1.91427 1.91867 1.91533 1.91633 1.91915 1.87983 3.16665 3.13813 3.11590 3.15315 -0.91414 1.26900 -2.96912 -3.02376 -0.92853 1.17259 -3.07740 -0.96872 1.09572 -1.64652 0.48798 2.54484 1.64076 -2.50793 -0.45107 0.13383 -3.01043 3.12846 -0.01580 1.18749 -0.96161 -2.99381 -0.95736 -3.10646 1.14452 -3.08532 1.04876 -0.98344 -3.04533 1.12714 -0.95624 -0.85806 -2.96878 1.23103 1.25674 -0.85398 -2.93736 -3.13795 -0.00390 0.00629 3.14034 -3.13726 0.01039 0.00178 -3.13376 -0.01020 3.13859 3.13883 0.00444 -0.00621 3.14086 3.12929 -0.00683 0.00577 -3.13563 3.14009 -0.00131 0.00245 -3.13934 3.13853 -0.00326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.006859 0.001321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.357490e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 15 4 24 6 13 5 7 21 5 6 16 17 18 19 20 8 9 10 22 11 23 12 25 12 26 27 14 28 29 15 30 1.4733 0.9934 1.474 1.4755 1.4653 1.4029 1.0198 1.5481 1.54 1.1038 1.1055 1.1042 1.1098 1.1131 1.4283 1.4288 1.4122 1.0945 1.4075 1.098 1.4132 1.0965 1.4166 1.0964 1.0947 1.4673 1.113 1.1122 1.232 1.0751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 5 5 7 1 1 1 5 5 6 3 3 3 4 4 17 2 2 2 4 4 19 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 2 2 14 14 28 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 24 13 7 21 21 5 6 16 6 16 16 4 17 18 17 18 18 4 19 20 19 20 20 8 9 9 10 22 22 11 23 23 12 25 25 12 26 26 11 27 27 14 28 29 28 29 29 108.6638 111.4642 126.1809 116.1627 117.1546 112.7729 108.3977 104.3515 112.3793 108.6504 109.9774 113.8781 110.1476 108.6126 108.6193 107.5864 107.8001 107.6404 111.0596 109.9761 109.6608 109.7795 108.7139 122.6133 119.0553 118.3313 120.1242 120.5785 119.2959 120.7562 119.321 119.9219 121.3203 118.8201 119.8583 120.8104 119.2044 119.9845 118.655 120.7024 120.6425 109.6752 109.9321 109.7407 109.8002 109.9623 107.7045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 13 14 13 14 15 14 15 30 15 7 9 7 -1 -1 -2 181.4373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8048 178.5291 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 24 24 24 13 13 13 6 6 6 7 7 7 21 21 21 5 5 21 21 1 1 1 6 6 6 16 16 16 1 1 1 5 5 5 16 16 16 3 3 9 9 3 3 8 8 7 7 22 22 7 7 23 23 8 8 25 25 9 9 26 1 1 1 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 6 6 6 13 13 13 5 5 5 5 5 5 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 6 16 4 19 20 14 28 29 4 17 18 4 17 18 8 9 8 9 3 17 18 3 17 18 3 17 18 2 19 20 2 19 20 2 19 20 10 22 10 22 11 23 11 23 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 -52.4014 72.6842 -170.1381 -173.3247 -53.2738 67.1096 -176.2181 -55.399 62.8832 -94.3675 27.9316 145.7814 94.0344 -143.6666 -25.8167 7.7342 -172.4279 179.2584 -0.9037 68.0316 -55.1045 -171.5395 -54.8584 -177.9945 65.5704 -176.7914 60.0726 -56.3625 -174.4915 64.576 -54.8009 -49.174 -170.1064 70.5167 72.0016 -48.9308 -168.3077 -179.8005 -0.2329 0.3605 179.928 -179.7406 0.61 0.1043 -179.5451 -0.5862 179.8295 179.8408 0.2565 -0.3586 179.9591 179.2887 -0.3937 0.3312 -179.6569 179.9112 -0.0768 0.1417 -179.8703 179.8216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,14,12,10,11,8,9,13,5,6,7,4,3,1,2/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,11.3/rA:30OONCCCC3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s7;s7;s8;s9;s10s11;s2;s13;s14;s4;s5;s5;s6;s6;s3;s8;s9;s1;s10;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.575896 0.000000 2.962663 2.915795 0.000000 1.427841 2.373597 2.470284 0.000000 2.453693 2.651220 1.487689 1.543406 0.000000 2.399464 1.447331 2.950932 1.545811 2.585357 0.000000 4.015829 4.244310 1.421944 3.742211 2.506108 4.371421 0.000000 4.308754 5.261104 2.474710 4.235356 2.964897 5.233285 1.410420 0.000000 5.179367 4.899065 2.435263 4.902071 3.750662 5.210399 1.414398 2.442260 0.000000 5.606651 6.559695 3.736674 5.624653 4.348081 6.586057 2.425138 1.394431 2.801003 0.000000 6.291906 6.275555 3.710047 6.136194 4.911605 6.566871 2.426890 2.801172 1.393344 2.417095 0.000000 6.482616 7.000281 4.225803 6.448376 5.161663 7.166722 2.807998 2.427759 2.427709 1.398284 1.399446 0.000000 4.788795 1.455882 4.139093 3.718156 4.092780 2.422163 5.395027 6.544783 5.781426 7.779486 7.155471 8.053234 0.000000 5.849165 2.303151 4.520818 4.663309 4.600709 3.624234 5.541208 6.736281 5.707285 7.848413 6.994793 7.970202 1.443930 0.000000 6.839910 3.337613 5.133874 5.614082 5.292037 4.730290 5.932278 7.116152 5.917884 8.101211 7.083927 8.096488 2.648630 1.204705 0.000000 1.997862 2.922558 3.442953 1.115420 2.194430 2.204034 4.619512 4.911227 5.855025 6.290613 7.043909 7.239113 4.184507 5.128163 6.065310 0.000000 2.663951 3.736900 2.152264 2.175078 1.114363 3.529489 2.645641 2.523460 4.037959 3.860627 4.973521 4.912984 5.187483 5.667789 6.294344 2.512550 0.000000 3.396403 2.433441 2.163005 2.179290 1.115258 2.891072 3.048023 3.555764 4.124593 4.852073 5.279097 5.588490 3.795380 4.050043 4.607077 2.505759 1.796951 0.000000 2.886173 2.100575 4.035666 2.201645 3.489961 1.101814 5.453109 6.244805 6.311886 7.614556 7.667861 8.246869 2.631224 3.988062 5.155431 2.391291 4.330777 3.687684 0.000000 2.518351 2.090066 2.928326 2.202862 3.074338 1.104336 4.272207 5.250387 4.926636 6.523955 6.267389 6.967111 2.742606 3.936406 5.032814 3.078946 3.995687 3.588369 1.802533 0.000000 3.500067 2.358723 1.029879 2.803521 2.083499 2.733627 2.072865 3.347366 2.567249 4.494841 3.953644 4.744436 3.357775 3.631899 4.237761 3.793524 2.998300 2.388041 3.821626 2.630868 0.000000 3.824719 5.237243 2.721974 3.813117 2.664620 5.054172 2.171861 1.087888 3.430683 2.156329 3.889020 3.411946 6.625353 6.952034 7.427455 4.299475 1.867844 3.319479 5.965146 5.222063 3.708191 0.000000 5.415656 4.572727 2.659531 5.037221 4.058010 5.014955 2.176057 3.429668 1.086047 3.887032 2.152383 3.409481 5.216186 5.059501 5.236801 6.044582 4.596057 4.331243 6.092170 4.632890 2.359808 4.333945 0.000000 0.988575 3.804200 2.541429 2.000763 2.546486 2.752547 3.433830 3.794395 4.490550 5.013057 5.551228 5.780555 4.982371 5.954847 6.891697 2.837639 2.763538 3.609484 3.451508 2.523167 3.136598 3.498195 4.745134 0.000000 6.123414 7.395809 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7.349283 6.803656 8.638212 8.183374 9.014305 1.110936 2.125929 3.233216 4.242804 5.699293 4.316104 2.501421 3.261217 4.311413 7.300758 6.293739 5.487631 9.482212 8.735161 10.078637 1.818941 0.000000 7.741342 4.298574 5.813343 6.500263 6.019540 5.713052 6.435371 7.585638 6.284209 8.455074 7.323936 8.348070 3.682531 2.238603 1.033906 6.938353 6.958636 5.264985 6.169604 6.008334 4.939542 7.963818 5.598945 7.757711 9.390957 7.510439 9.212079 4.223233 4.225442 0.000000 0.8314555 0.3178641 0.2453309 -9.95015 -9.93649 -9.92635 -9.92189 -9.91111 -9.89435 -9.89429 -9.89093 -9.89001 -9.88492 -0.96590 -0.93655 -0.84582 -0.76306 -0.73401 -0.69155 -0.67210 -0.66221 -0.63814 -0.60857 -0.55470 -0.54443 -0.52095 -0.50327 -0.48154 -0.46354 -0.45493 -0.45214 -0.43664 -0.42571 -0.41696 -0.40444 -0.39424 -0.37837 -0.37718 -0.36971 -0.34188 -0.33030 -0.32549 -0.30685 -0.29360 -0.29070 -0.27343 -0.26402 -0.25714 -0.25281 -0.22626 -0.21963 -0.21747 -0.16799 -0.02686 -0.02351 -0.01312 0.00362 0.05582 0.05945 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0.51696 0.19276 2.3203 -1.1380 -1.1076 2.8117 -80.6293 -93.7570 -85.0950 1.1156 -4.4862 2.0056 5.8645 -7.2632 1.3988 1.1156 -4.4862 2.0056 17.5509 -81.9264 17.0647 11.8342 4.6642 4.0211 3.2191 5.4131 -6.5590 -12.5485 -3884.7720 -1434.9186 -410.8972 49.3411 69.6920 -229.4143 -175.6142 139.9820 -148.1138 -858.7547 -751.6583 -294.5276 -20.3590 78.1330 -9.7217 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 0 190.13389999999993 AuxInfo=1/0/N:15,14,12,10,11,8,9,13,5,6,7,4,3,1,2/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,11.3/rA:30OONCCCC3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s7;s7;s8;s9;s10s11;s2;s13;s14;s4;s5;s5;s6;s6;s3;s8;s9;s1;s10;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.721275 0.000000 3.103442 3.295349 0.000000 1.473341 2.433123 2.525901 0.000000 2.516567 2.833642 1.465294 1.548099 0.000000 2.444308 1.473981 3.011035 1.540025 2.565877 0.000000 3.493130 4.617028 1.402947 3.472425 2.557830 4.083488 0.000000 3.300785 5.478424 2.483596 3.736543 3.042089 4.701050 1.428290 0.000000 4.747054 5.446377 2.440624 4.729568 3.828829 5.037774 1.428776 2.453227 0.000000 4.448851 6.822539 3.761077 5.089222 4.451398 5.988533 2.461465 1.412174 2.815322 0.000000 5.595102 6.793577 3.733914 5.849031 5.017872 6.249971 2.465626 2.826782 1.407513 2.433841 0.000000 5.487712 7.407505 4.266175 6.016181 5.287035 6.674368 2.863760 2.462932 2.455646 1.413168 1.416559 0.000000 4.879434 1.475450 4.480906 3.767712 4.264554 2.437452 5.730672 6.704308 6.331837 7.981029 7.668692 8.421291 0.000000 6.104917 2.405799 5.200188 4.836208 5.002705 3.723892 6.513604 7.601549 7.007334 8.892182 8.390254 9.258367 1.467334 0.000000 7.219969 3.500397 6.040642 5.887132 5.865045 4.894630 7.356381 8.500905 7.764255 9.783754 9.153076 10.092598 2.699006 1.232017 0.000000 2.048265 2.781446 3.450877 1.103824 2.169788 2.179830 4.418075 4.525125 5.733426 5.870247 6.835594 6.911027 4.090946 5.052460 6.040175 0.000000 2.724385 3.864698 2.117807 2.170614 1.105495 3.506352 2.726636 2.736227 4.096119 4.084546 5.091043 5.103780 5.322104 6.024046 6.832641 2.485728 0.000000 3.434288 2.505742 2.097381 2.156083 1.104152 2.826172 3.367167 4.021868 4.467553 5.408497 5.745390 6.154886 3.915910 4.369234 5.086395 2.444591 1.785375 0.000000 2.729324 2.140107 4.074282 2.180265 3.514760 1.109846 5.051013 5.512506 6.014160 6.747885 7.155102 7.492722 2.660519 4.047075 5.250944 2.447562 4.330368 3.766119 0.000000 2.652553 2.129023 2.791060 2.184253 2.902901 1.113136 3.645280 4.392568 4.374910 5.554239 5.535490 6.059106 2.755793 4.061358 5.231914 3.092450 3.866045 3.344262 1.806537 0.000000 3.862513 3.039031 1.019813 3.079585 2.122467 3.113633 2.077074 3.378462 2.584991 4.537993 3.987682 4.799588 4.011397 4.560656 5.320621 3.984929 2.952268 2.312857 4.215470 2.795660 0.000000 2.713243 5.320534 2.751677 3.248416 2.740951 4.473996 2.197401 1.094530 3.454295 2.169075 3.921115 3.445033 6.646897 7.586662 8.515510 3.841264 2.175885 3.758686 5.179222 4.401081 3.759070 0.000000 5.289547 5.239457 2.661460 5.035594 4.120648 5.067185 2.187090 3.449081 1.097964 3.913242 2.174481 3.447837 5.939707 6.464906 7.129634 6.051776 4.597000 4.545264 6.076898 4.353964 2.361417 4.366719 0.000000 0.993449 3.995324 2.728484 2.023482 2.645462 2.718216 2.819820 2.665302 3.950973 3.720904 4.717512 4.639615 5.079165 6.308199 7.422353 2.876868 2.909375 3.673238 3.175839 2.513199 3.495531 2.364237 4.546020 0.000000 4.788262 7.569747 4.644441 5.609431 5.101877 6.643345 3.447493 2.165484 3.911749 1.096465 3.431384 2.177643 8.778542 9.742020 10.662139 6.264677 4.566638 6.088064 7.304410 6.294495 5.499891 2.476324 5.009672 4.169171 0.000000 6.594591 7.523241 4.604624 6.804667 5.966227 7.060851 3.452406 3.923125 2.165424 3.431604 1.096384 2.181985 8.267186 8.911955 9.610204 7.819172 6.109498 6.614954 7.967256 6.266161 4.676402 5.017492 2.490168 5.692662 4.344166 0.000000 6.425511 8.486950 5.360793 7.053242 6.361430 7.715546 3.958423 3.454777 3.448282 2.185179 2.187602 1.094663 9.476550 10.324718 11.155625 7.929960 6.123237 7.236154 8.495546 7.070786 5.876020 4.345989 4.352119 5.571455 2.517982 2.522436 0.000000 5.011876 2.129672 4.453054 4.111450 4.572007 2.660615 5.545458 6.599054 5.943684 7.769477 7.220390 8.058323 1.113039 2.120940 3.242880 4.665678 5.667896 4.407731 2.934104 2.508503 3.896864 6.694108 5.473511 5.010790 8.620246 7.722156 9.073912 0.000000 5.055446 2.126614 5.278366 4.069581 4.880950 2.717142 6.496382 7.330093 7.192527 8.610927 8.489709 9.144035 1.112202 2.122352 3.244754 4.201069 5.873714 4.598028 2.465600 3.189405 4.945548 7.158138 6.885325 5.388285 9.329164 9.129471 10.186843 1.796879 0.000000 8.216993 4.510926 6.867341 6.849632 6.707319 5.934384 8.169457 9.343883 8.513422 10.613882 9.894017 10.879552 3.774080 2.307095 1.075104 6.961117 7.625438 5.847908 6.308928 6.271669 6.107522 9.378661 7.821054 8.418700 11.508819 10.299909 11.934720 4.273751 4.274514 0.000000 1.1472813 0.2528835 0.2211294 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6513 LenP2D= 21503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.78D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.233957631428 -670.307812177202 -0.073854545773 -670.453612710852 -0.145800533651 -670.467365459528 -0.013752748676 -670.475816608881 -0.008451149354 -670.478251822735 -0.002435213854 -670.478357124904 -0.000105302169 -670.478369374469 -0.000012249565 -670.478333094902 0.000036279567 -670.478333208918 -0.000000114015 -670.478333444285 -0.000000235368 -670.478333498344 -0.000000054059 -670.478333512281 -0.000000013936 -670.478333512888 -0.000000000608 -670.478333512955 -0.000000000067 -670.478333512959 -0.000000000004 -670.478333513 16 6.677066366018e+02 -3.432289012632e+03 1.159697906309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.12865899e-01 -4.47735881e-01 -4.35765042e-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 8 8 7 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 -0.013291173 0.027285667 -0.004582699 -0.003008838 -0.006836320 0.004407387 -0.000330531 -0.002147607 0.014300356 0.006044632 0.001988044 0.008559284 0.006744427 -0.002106671 0.003366239 -0.002687511 -0.002935984 0.008658998 0.014546041 0.006738549 -0.009841329 0.003801758 0.003209922 0.002909995 0.001286066 0.001141544 0.001279667 -0.006866023 0.002432063 0.007041346 -0.003096171 -0.008089655 -0.006878163 -0.010795023 -0.003304661 -0.000126675 0.000414595 0.008007214 0.002305741 0.008917604 0.033825971 -0.010303004 -0.000216446 -0.019785726 0.002044479 -0.000780620 -0.008470578 -0.004227675 0.007413394 -0.000762757 -0.007951165 -0.003333086 0.002245752 -0.002584095 0.002466359 0.005629582 -0.000345699 -0.003014514 0.004200529 -0.002889789 -0.001487722 0.001568890 0.000562085 -0.001738364 0.002783466 0.002390588 0.005781391 -0.001630048 -0.004494446 -0.001291719 -0.005257247 -0.002061282 -0.002704237 0.001626131 0.002958556 -0.001113741 -0.003151945 -0.002930990 -0.006120498 -0.002035356 -0.000138794 0.003347985 -0.000748187 -0.001940129 0.002748865 -0.001491608 -0.004378235 -0.001636900 -0.033928978 0.004889449 0.033928978 0.007993175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.492577489420 -670.492583903581 -0.000006414161 -670.492583847559 0.000000056022 -670.492583938573 -0.000000091013 -670.492583940643 -0.000000002070 -670.492583942278 -0.000000001635 -670.492583942359 -0.000000000081 -670.492583942370 -0.000000000011 -670.492583942 8 6.670555771527e+02 -3.404020854818e+03 1.145869364711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.781416 -18.762591 -14.012468 -9.983310 -9.957150 -9.952229 -9.947201 -9.933572 -9.927297 -9.918438 -9.900437 -9.899410 -9.896755 -9.893958 -9.889553 -0.950127 -0.930447 -0.853117 -0.759442 -0.726635 -0.695702 -0.668880 -0.662054 -0.637549 -0.611634 -0.556195 -0.548306 -0.520590 -0.495128 -0.479948 -0.464456 -0.455529 -0.443237 -0.441609 -0.424554 -0.422854 -0.403655 -0.391665 -0.379048 -0.370376 -0.366139 -0.347233 -0.338299 -0.324517 -0.310051 -0.294144 -0.291725 -0.283885 -0.261499 -0.257768 -0.252291 -0.227470 -0.222313 -0.218732 -0.165690 -0.033654 -0.029414 -0.014386 -0.000615 0.043622 0.053707 0.081720 0.089648 0.093393 0.102218 0.107392 0.108654 0.115604 0.127473 0.132036 0.138583 0.140553 0.143725 0.148765 0.162566 0.164491 0.173508 0.180520 0.188537 0.191260 0.204291 0.216015 0.225388 0.230195 0.234130 0.241243 0.251451 0.259697 0.277879 0.283414 0.288807 0.293835 0.309920 0.316520 0.320403 0.330898 0.341443 0.345050 0.356040 0.364590 0.373788 0.380544 0.382841 0.392499 0.393544 0.400778 0.405464 0.413726 0.420884 0.426206 0.436297 0.446607 0.455820 0.463713 0.478243 0.490701 0.498559 0.510706 0.544159 0.575848 0.589937 0.624542 0.634055 0.642946 0.650610 0.677933 0.695510 0.716252 0.718674 0.772762 0.805031 0.817475 0.847247 0.848481 0.860371 0.878670 0.898760 0.915572 0.918123 0.932074 0.939013 0.954917 0.981483 0.989057 1.002159 1.014304 1.019910 1.053486 1.091446 1.114990 1.118848 1.142198 1.149941 1.162584 1.195242 1.247270 1.250245 1.282177 1.309578 1.325441 1.364985 1.496599 1.569959 1.668251 1.754323 22.296652 22.347859 22.474297 22.553500 22.558003 22.565200 22.593040 22.628428 22.642071 22.682374 22.740205 22.778625 31.542297 41.493371 41.518469 29.118070 29.118589 22.046516 15.959446 15.959407 15.958242 15.957625 15.957825 15.952148 15.956206 15.956329 15.956155 15.955183 15.955083 15.956317 2.440411 2.524007 1.864241 1.529128 1.667376 1.734528 1.594000 1.710008 1.735932 1.601417 1.521405 1.468761 1.565350 1.337443 1.199605 1.432946 1.205637 1.255002 1.313292 1.360642 1.520868 1.386981 1.242519 1.411717 1.310119 1.234383 1.439648 1.248715 1.173821 1.407325 1.413555 2.106859 1.981539 1.350363 1.274433 1.237646 2.130298 2.083758 1.194747 1.554224 1.407097 1.550306 1.534678 1.309461 1.821728 1.288019 1.409491 1.597244 1.351201 1.329689 1.344216 1.563965 1.596067 1.587052 1.378627 1.338850 1.661341 1.277533 1.263199 1.208098 1.324086 1.348054 1.637249 1.542947 1.096379 1.687809 1.292609 1.587879 1.340595 1.394718 1.350312 1.596286 1.177924 1.569876 1.359893 1.372763 1.380560 1.771085 1.858764 1.521435 1.605532 1.585935 1.648313 1.485376 1.629811 1.741313 1.589801 1.953820 1.795469 1.795180 1.943968 2.097496 1.787132 1.852337 1.759790 2.091989 1.981089 1.919605 2.082026 2.066001 1.838369 1.781666 1.513913 2.023607 1.780657 2.134838 2.759361 2.743709 1.995512 1.872582 2.383014 2.341105 2.974111 2.290107 2.498993 2.742214 2.992042 2.850394 3.173328 2.848550 2.821834 2.949652 2.920275 2.982037 2.966739 3.065594 2.928798 2.927991 2.980235 2.686225 2.816291 2.859107 2.863311 2.818095 2.776203 2.718211 2.659677 2.677318 2.784126 2.579574 2.781605 2.969810 2.971418 3.186673 2.776709 3.170437 2.909533 3.823038 4.887607 5.071217 57.410266 57.376548 57.411700 57.402482 57.393176 57.402534 57.391076 57.376880 57.391016 57.396687 57.439332 57.380716 80.070468 105.850451 105.845871 6.670555771527D+02 PT3268.300S 2017-11-19T11:47:30.000+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 O O N 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 -0.440110 -0.280682 -0.440776 -0.069465 -0.438153 -0.329708 0.473394 -0.369755 -0.450100 -0.228603 -0.199733 -0.272836 -0.333976 0.204844 -0.462600 0.229289 0.224672 0.240918 0.216852 0.213706 0.303628 0.222934 0.227341 0.349719 0.224370 0.223880 0.229307 0.214464 0.226895 0.290282 0.00000 -9.95223 -9.94720 -9.93357 -9.92730 -9.91844 -9.90044 -9.89941 -9.89676 -9.89396 -9.88955 -0.95013 -0.93045 -0.85312 -0.75944 -0.72663 -0.69570 -0.66888 -0.66205 -0.63755 -0.61163 -0.55619 -0.54831 -0.52059 -0.49513 -0.47995 -0.46446 -0.45553 -0.44324 -0.44161 -0.42455 -0.42285 -0.40366 -0.39166 -0.37905 -0.37038 -0.36614 -0.34723 -0.33830 -0.32452 -0.31005 -0.29414 -0.29173 -0.28388 -0.26150 -0.25777 -0.25229 -0.22747 -0.22231 -0.21873 -0.16569 -0.03365 -0.02941 -0.01439 -0.00061 0.04362 0.05371 0.08172 0.08965 0.09339 0.10222 0.10739 0.10865 0.11560 0.12747 0.13204 0.13858 0.14055 0.14373 0.14876 0.16257 0.16449 0.17351 0.18052 0.18854 0.19126 0.20429 0.21602 0.22539 0.23019 0.23413 0.24124 0.25145 0.25970 0.27788 0.28341 0.28881 0.29383 0.30992 0.31652 0.32040 0.33090 0.34144 0.34505 0.35604 0.36459 0.37379 0.38054 0.38284 0.39250 0.39354 0.40078 0.40546 0.41373 0.42088 0.42621 0.43630 0.44661 0.45582 0.46371 0.47824 0.49070 0.49856 0.51071 0.54416 0.57585 0.58994 0.62454 0.63406 0.64295 0.65061 0.67793 0.69551 0.71625 0.71867 0.77276 0.80503 0.81748 0.84725 0.84848 0.86037 0.87867 0.89876 0.91557 0.91812 0.93207 0.93901 0.95492 0.98148 0.98906 1.00216 1.01430 1.01991 1.05349 1.09145 1.11499 1.11885 1.14220 1.14994 1.16258 1.19524 1.24727 1.25024 1.28218 1.30958 1.32544 1.36499 1.49660 1.56996 1.66825 1.75432 22.29665 22.34786 22.47430 22.55350 22.55800 22.56520 22.59304 22.62843 22.64207 22.68237 22.74021 22.77862 31.54230 41.49337 41.51847 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 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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 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 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 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 1.13236 0.85947 0.94639 0.91452 1.08309 1.12607 1.22464 0.31545 0.41514 0.42589 1.13244 0.85932 0.94707 0.92489 1.10498 1.15166 1.13955 0.29023 0.35597 0.38023 1.15904 0.83128 0.80718 0.74225 0.95825 1.07856 1.09231 0.12577 0.32195 0.30906 1.17449 0.81402 0.74791 0.53705 0.81358 0.81809 0.90290 0.06602 0.08564 0.12517 1.17429 0.81426 0.73093 0.64103 0.90970 0.88296 0.85567 0.17072 0.14321 0.12968 1.17445 0.81413 0.74942 0.60802 0.85380 0.80708 0.91905 0.11878 0.11537 0.14350 1.17444 0.81413 0.76918 0.29638 0.82893 0.88171 0.84975 -0.05308 -0.03454 0.03002 1.17431 0.81417 0.74534 0.52087 0.91051 0.87219 0.85570 0.06119 0.19882 0.23907 1.17432 0.81416 0.74454 0.53956 0.91527 0.86823 0.84836 0.13845 0.19026 0.20464 1.17443 0.81412 0.75580 0.53317 0.91263 0.86217 0.82239 0.04076 0.15590 0.15582 1.17444 0.81415 0.75760 0.51367 0.90920 0.86087 0.82786 -0.00284 0.14244 0.19573 1.17437 0.81423 0.74957 0.52469 0.92522 0.85561 0.83629 0.15499 0.09030 0.15160 1.17436 0.81425 0.74526 0.63377 0.84900 0.91799 0.84750 0.09121 0.12969 0.11124 1.17456 0.81396 0.76242 0.26907 0.84030 0.88887 0.80541 0.09817 -0.00201 0.16387 1.17455 0.81411 0.74436 0.55153 0.84671 0.91767 0.78053 0.21199 0.17891 0.23282 0.51750 0.24729 0.51266 0.25201 0.50998 0.23681 0.51378 0.26585 0.51225 0.28443 0.49787 0.20317 0.51497 0.22323 0.51568 0.26929 0.48294 0.16396 0.51662 0.26209 0.51661 0.26306 0.51598 0.25802 0.50827 0.27543 0.50815 0.26745 0.49773 0.22493 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 O O N 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 -0.443008 -0.286325 -0.425649 -0.084870 -0.452451 -0.303590 0.443079 -0.392157 -0.437798 -0.227181 -0.193120 -0.276871 -0.314248 0.185394 -0.453173 0.235203 0.235330 0.253202 0.220374 0.203319 0.298962 0.261798 0.215029 0.353101 0.221287 0.220330 0.226002 0.216303 0.224392 0.277336 0.00000 7.47082178e-01 -4.76015491e-01 -6.20909796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8989 -1.2099 -1.5782 2.7496 -84.2029 -91.1247 -86.8458 -2.2794 -2.1121 1.1990 3.1882 -3.7335 0.5453 -2.2794 -2.1121 1.1990 5.9027 -56.1309 14.2498 24.4655 -12.3200 -14.3879 4.1563 0.6853 -5.2617 -17.8129 -4845.0006 -996.8709 -444.3704 -51.8351 157.4116 56.3728 -157.1450 137.6784 -135.3608 -822.0505 -967.2550 -233.6827 -18.3573 63.5555 81.6418 0 -670.4925839 8.613E-9 1.337E-5 2.3703656,-2.7757862,0.4054206,-1.6946846,-1.5702774,0.8914315 C01 [X(C12H15N1O2)] 0.7470822 -0.4760155 -0.6209098 @ 0.000040323 -0.000024852 0.000006050 -0.000034703 0.000007521 -0.000028581 -0.000000849 -0.000008520 -0.000010730 -0.000045164 0.000043382 0.000003599 0.000011659 0.000005672 -0.000001781 0.000037296 -0.000033007 0.000012749 0.000014185 0.000005978 -0.000007647 0.000003066 -0.000006712 0.000007391 -0.000005664 0.000001833 0.000004106 0.000009279 0.000004411 0.000005730 -0.000007166 -0.000001115 0.000002099 0.000000739 0.000002678 -0.000004753 -0.000000878 0.000005142 0.000013183 0.000029961 -0.000031184 -0.000002710 -0.000012311 0.000007487 0.000006076 0.000016119 -0.000005294 0.000005141 -0.000000471 0.000005705 0.000003210 -0.000005883 -0.000001572 -0.000002935 -0.000003033 0.000004595 -0.000000184 -0.000007330 0.000001636 0.000002458 -0.000007457 -0.000000699 0.000006703 0.000000493 0.000003227 0.000002157 -0.000003732 0.000006118 -0.000003756 -0.000019839 -0.000001217 -0.000006781 0.000001741 -0.000000361 0.000000377 -0.000000929 0.000005139 0.000001955 0.000001355 0.000003046 0.000004111 -0.000000433 -0.000009451 0.000002727 0.000001298 -0.000000838 -0.000005504 -0.000011673 0.000011255 -0.000014462 190.13389999999993 AuxInfo=1/0/N:15,14,12,10,11,8,9,13,5,6,7,4,3,1,2/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,11.3/rA:30OONCCCC3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s7;s7;s8;s9;s10s11;s2;s13;s14;s4;s5;s5;s6;s6;s3;s8;s9;s1;s10;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000211596 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,12,10,11,8,9,13,5,6,7,4,3,1,2/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,11.3/rA:30OONCCCC3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s7;s7;s8;s9;s10s11;s2;s13;s14;s4;s5;s5;s6;s6;s3;s8;s9;s1;s10;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10951.inp" -scrdir="/scratch/" chk=000211596-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 000211596 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 16 16 14 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 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 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 0 0 2 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 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| 0.000171 0.000048 0.101106 0.031592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.533760e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 920.6033235938 180 420 180 55 55 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 30 30 30 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 0 190.13389999999993 AuxInfo=1/0/N:15,14,12,10,11,8,9,13,5,6,7,4,3,1,2/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,11.3/rA:30OONCCCC3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s7;s7;s8;s9;s10s11;s2;s13;s14;s4;s5;s5;s6;s6;s3;s8;s9;s1;s10;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.721275 0.000000 3.103442 3.295349 0.000000 1.473341 2.433123 2.525901 0.000000 2.516567 2.833642 1.465294 1.548099 0.000000 2.444308 1.473982 3.011035 1.540025 2.565877 0.000000 3.493131 4.617029 1.402948 3.472426 2.557830 4.083489 0.000000 3.300785 5.478424 2.483596 3.736543 3.042089 4.701050 1.428289 0.000000 4.747055 5.446377 2.440624 4.729569 3.828829 5.037775 1.428777 2.453227 0.000000 4.448852 6.822539 3.761078 5.089223 4.451399 5.988533 2.461465 1.412175 2.815323 0.000000 5.595102 6.793577 3.733914 5.849031 5.017871 6.249970 2.465625 2.826782 1.407512 2.433841 0.000000 5.487712 7.407505 4.266175 6.016182 5.287036 6.674368 2.863760 2.462932 2.455647 1.413167 1.416560 0.000000 4.879434 1.475450 4.480905 3.767712 4.264553 2.437452 5.730673 6.704308 6.331837 7.981029 7.668692 8.421291 0.000000 6.104917 2.405798 5.200188 4.836208 5.002704 3.723892 6.513604 7.601548 7.007334 8.892182 8.390253 9.258367 1.467334 0.000000 7.219968 3.500397 6.040641 5.887132 5.865044 4.894630 7.356380 8.500904 7.764255 9.783754 9.153075 10.092598 2.699006 1.232017 0.000000 2.048265 2.781446 3.450877 1.103824 2.169788 2.179829 4.418076 4.525125 5.733426 5.870248 6.835594 6.911027 4.090945 5.052459 6.040174 0.000000 2.724385 3.864697 2.117807 2.170613 1.105495 3.506351 2.726636 2.736227 4.096119 4.084547 5.091043 5.103780 5.322103 6.024045 6.832640 2.485728 0.000000 3.434288 2.505742 2.097381 2.156082 1.104152 2.826171 3.367167 4.021868 4.467554 5.408498 5.745389 6.154886 3.915909 4.369233 5.086394 2.444591 1.785375 0.000000 2.729324 2.140108 4.074282 2.180265 3.514760 1.109846 5.051014 5.512505 6.014161 6.747885 7.155102 7.492722 2.660519 4.047075 5.250944 2.447561 4.330367 3.766118 0.000000 2.652553 2.129023 2.791060 2.184253 2.902901 1.113135 3.645281 4.392567 4.374911 5.554240 5.535490 6.059107 2.755792 4.061357 5.231913 3.092449 3.866044 3.344261 1.806536 0.000000 3.862513 3.039032 1.019812 3.079585 2.122467 3.113632 2.077074 3.378461 2.584991 4.537993 3.987682 4.799588 4.011397 4.560656 5.320621 3.984929 2.952268 2.312857 4.215469 2.795660 0.000000 2.713243 5.320534 2.751677 3.248416 2.740951 4.473996 2.197401 1.094530 3.454295 2.169075 3.921115 3.445032 6.646896 7.586662 8.515509 3.841264 2.175885 3.758687 5.179221 4.401080 3.759069 0.000000 5.289547 5.239458 2.661460 5.035595 4.120648 5.067185 2.187090 3.449081 1.097964 3.913242 2.174480 3.447838 5.939707 6.464906 7.129634 6.051776 4.597000 4.545265 6.076898 4.353965 2.361417 4.366719 0.000000 0.993449 3.995324 2.728484 2.023483 2.645462 2.718215 2.819821 2.665302 3.950974 3.720905 4.717512 4.639616 5.079165 6.308198 7.422353 2.876868 2.909375 3.673238 3.175839 2.513199 3.495531 2.364237 4.546021 0.000000 4.788262 7.569747 4.644441 5.609431 5.101877 6.643345 3.447493 2.165484 3.911749 1.096465 3.431384 2.177642 8.778542 9.742019 10.662139 6.264677 4.566638 6.088064 7.304409 6.294495 5.499891 2.476324 5.009672 4.169171 0.000000 6.594591 7.523242 4.604624 6.804668 5.966227 7.060851 3.452405 3.923125 2.165424 3.431603 1.096384 2.181986 8.267187 8.911955 9.610204 7.819172 6.109498 6.614954 7.967256 6.266161 4.676402 5.017492 2.490168 5.692662 4.344166 0.000000 6.425511 8.486951 5.360794 7.053243 6.361431 7.715547 3.958423 3.454778 3.448283 2.185178 2.187603 1.094663 9.476550 10.324718 11.155625 7.929961 6.123237 7.236155 8.495546 7.070787 5.876020 4.345989 4.352119 5.571456 2.517983 2.522436 0.000000 5.011876 2.129672 4.453054 4.111450 4.572007 2.660615 5.545458 6.599054 5.943684 7.769477 7.220390 8.058323 1.113039 2.120940 3.242880 4.665678 5.667896 4.407730 2.934104 2.508503 3.896864 6.694108 5.473510 5.010790 8.620246 7.722156 9.073912 0.000000 5.055446 2.126614 5.278366 4.069581 4.880950 2.717142 6.496383 7.330093 7.192527 8.610927 8.489709 9.144036 1.112202 2.122352 3.244753 4.201069 5.873714 4.598028 2.465600 3.189405 4.945548 7.158138 6.885325 5.388285 9.329164 9.129472 10.186844 1.796880 0.000000 8.216993 4.510926 6.867341 6.849631 6.707318 5.934384 8.169457 9.343882 8.513422 10.613882 9.894016 10.879552 3.774080 2.307095 1.075104 6.961116 7.625437 5.847908 6.308928 6.271668 6.107522 9.378660 7.821054 8.418700 11.508819 10.299910 11.934720 4.273750 4.274514 0.000000 C12H15NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,14,12,10,11,8,9,13,5,6,7,4,3,1,2/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,11.3/rA:30OONCCCC3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s7;s7;s8;s9;s10s11;s2;s13;s14;s4;s5;s5;s6;s6;s3;s8;s9;s1;s10;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1472812 0.2528835 0.2211294 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6513 LenP2D= 21503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.78D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.261553835192 -670.327640846692 -0.066087011499 -670.463182945544 -0.135542098853 -670.478385242173 -0.015202296629 -670.489394506627 -0.011009264454 -670.492350161060 -0.002955654433 -670.492517747854 -0.000167586794 -670.492532164760 -0.000014416906 -670.492577379722 -0.000045214962 -670.492577404972 -0.000000025250 -670.492577642194 -0.000000237222 -670.492577679180 -0.000000036986 -670.492577702457 -0.000000023277 -670.492577703259 -0.000000000802 -670.492577703403 -0.000000000144 -670.492577703437 -0.000000000034 -670.492577703 16 6.670556847388e+02 -3.404021117702e+03 1.145869531666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663885. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.39D-15 1.08D-09 XBig12= 3.30D+02 1.24D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 9.56D+01 1.66D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 6.04D-01 1.28D-01. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 1.41D-04 1.19D-03. 56 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 2.21D-08 1.96D-05. 4 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 1.22D-12 1.07D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 4.41D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 422 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.688 -9.951 137.759 21.251 3.876 92.262 324.372 -31.158 260.036 54.331 9.178 157.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1473.800S 2017-11-19T11:53:52.000+01:00 -18.78139 -18.76258 -14.01247 -9.98330 -9.95714 -9.95223 -9.94720 -9.93357 -9.92729 -9.91843 -9.90044 -9.89942 -9.89676 -9.89396 -9.88956 -0.95012 -0.93044 -0.85312 -0.75945 -0.72663 -0.69570 -0.66888 -0.66205 -0.63755 -0.61163 -0.55619 -0.54831 -0.52059 -0.49513 -0.47995 -0.46445 -0.45553 -0.44323 -0.44161 -0.42455 -0.42286 -0.40365 -0.39167 -0.37905 -0.37037 -0.36614 -0.34723 -0.33830 -0.32452 -0.31005 -0.29415 -0.29172 -0.28388 -0.26150 -0.25777 -0.25229 -0.22746 -0.22230 -0.21873 -0.16569 -0.03365 -0.02941 -0.01439 -0.00061 0.04362 0.05373 0.08172 0.08965 0.09340 0.10222 0.10739 0.10865 0.11561 0.12748 0.13203 0.13858 0.14056 0.14373 0.14876 0.16257 0.16449 0.17351 0.18053 0.18855 0.19127 0.20430 0.21602 0.22540 0.23021 0.23414 0.24126 0.25146 0.25975 0.27789 0.28341 0.28880 0.29382 0.30994 0.31653 0.32042 0.33089 0.34146 0.34507 0.35606 0.36457 0.37379 0.38055 0.38284 0.39252 0.39356 0.40079 0.40548 0.41373 0.42090 0.42619 0.43629 0.44661 0.45581 0.46368 0.47825 0.49071 0.49856 0.51068 0.54417 0.57586 0.58992 0.62456 0.63405 0.64289 0.65067 0.67794 0.69552 0.71626 0.71867 0.77277 0.80504 0.81749 0.84727 0.84849 0.86038 0.87867 0.89876 0.91557 0.91813 0.93209 0.93901 0.95492 0.98148 0.98906 1.00216 1.01431 1.01994 1.05350 1.09144 1.11501 1.11886 1.14220 1.14993 1.16261 1.19526 1.24727 1.25025 1.28218 1.30959 1.32546 1.36500 1.49660 1.56995 1.66825 1.75433 22.29665 22.34786 22.47430 22.55350 22.55801 22.56520 22.59305 22.62843 22.64207 22.68237 22.74021 22.77862 31.54230 41.49338 41.51849 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 O O N 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 -0.442973 -0.286360 -0.425633 -0.085059 -0.452325 -0.303529 0.443226 -0.392165 -0.437847 -0.227290 -0.193146 -0.276836 -0.314184 0.185353 -0.453148 0.235223 0.235319 0.253177 0.220387 0.203298 0.298929 0.261797 0.215045 0.353095 0.221323 0.220335 0.225980 0.216297 0.224382 0.277331 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 O N C C C C C C C C C C C C -0.089878 -0.286360 -0.126704 0.150164 0.036170 0.120156 0.443226 -0.130368 -0.222802 -0.005966 0.027189 -0.050856 0.126494 0.185353 -0.175817 0.00000 8.17747719e-01 -6.04537837e-01 -3.68827041e-01 1.96688384e+02 -9.95074345e+00 1.37759426e+02 2.12513896e+01 3.87567802e+00 9.22619292e+01 -7.4247 -0.0009 -0.0006 -0.0004 2.9308 11.7096 13.9672 32.3119 55.9573 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5433 31.7097 55.8453 62.5026 86.2296 88.6227 130.8236 178.3717 194.5656 219.7405 262.5446 317.3439 319.0642 372.2178 395.5049 404.6229 427.6894 434.4629 493.7334 509.2347 543.2461 555.2426 612.9364 635.2371 649.3522 679.3409 695.9771 752.3694 766.5567 812.2644 823.2578 874.9775 902.9303 922.8551 956.5210 958.0562 974.9116 975.8058 979.3006 1000.7973 1013.6801 1026.8001 1034.2268 1077.1014 1118.8876 1138.3714 1169.4630 1181.8523 1192.3046 1201.4263 1223.8920 1261.7352 1291.4196 1315.7382 1328.9305 1343.2171 1360.9010 1367.3723 1384.2871 1395.7623 1432.9744 1454.9067 1460.4317 1473.0822 1482.2092 1508.6341 1587.7270 1622.8987 2153.2155 2921.8919 2932.6816 2965.5619 2999.6015 3007.2872 3059.9195 3071.7757 3107.7501 3124.7374 3136.7701 3152.5300 3166.9869 3425.2095 3523.1925 3565.0583 5.5313 4.0383 3.8621 3.6509 4.4191 4.2797 4.3635 3.2035 4.8189 4.5123 4.1627 3.1947 3.5117 4.1207 2.0701 3.1965 1.8347 1.8906 1.1547 2.5615 6.2309 4.0934 6.0572 1.2297 2.7121 1.2533 1.9093 1.7557 4.0053 3.4308 1.2966 1.4527 4.7341 3.4677 1.3743 3.6501 1.4133 3.6095 1.7674 1.7035 2.9205 3.8093 2.7537 1.8152 2.0753 2.4397 1.0510 1.1381 1.1147 1.0844 1.4025 1.1757 1.8558 1.2721 1.4399 1.3375 1.2970 1.2103 4.0153 1.4664 2.1135 1.1350 1.0915 1.0916 1.7801 2.4608 5.0679 6.1659 6.0112 1.0551 1.0582 1.1036 1.1019 1.0609 1.0884 1.1026 1.0874 1.0860 1.0927 1.0934 1.1007 1.1607 1.0660 1.0766 0.0004 0.0024 0.0071 0.0084 0.0194 0.0198 0.0440 0.0601 0.1075 0.1284 0.1691 0.1896 0.2106 0.3364 0.1908 0.3083 0.1977 0.2103 0.1658 0.3914 1.0834 0.7435 1.3408 0.2924 0.6738 0.3408 0.5449 0.5856 1.3867 1.3337 0.5178 0.6553 2.2740 1.7400 0.7408 1.9739 0.7914 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