Gaussian 09 GINC-KIMIK2028 CBGUSER 000103463 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:11,12,8,7,9,6,4,10,3,2,5,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3/rA:30OCC3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s3s5;s2;s3;s5;s9;s10;s10;s2;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31070.inp" -scrdir="/scratch/" chk=000103463.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103463 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 4 5 3 4 7 13 6 8 14 15 6 9 16 17 18 19 20 21 22 23 10 24 11 12 25 26 27 28 29 30 1.427 1.4351 1.5135 1.535 1.5316 1.0971 1.3448 1.4998 1.0952 1.0976 1.5079 1.4951 1.0955 1.0874 1.0954 1.0958 1.0952 1.0941 1.0947 1.0952 1.3464 1.0905 1.5025 1.5063 1.095 1.0947 1.0947 1.096 1.0951 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 7 2 2 6 1 1 1 2 2 14 1 1 1 6 6 9 3 3 5 2 2 2 18 18 19 3 3 3 21 21 22 5 5 10 9 9 11 10 10 10 25 25 26 10 10 10 28 28 29 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 4 7 13 7 13 13 6 8 8 2 14 15 14 15 15 6 9 16 9 16 16 5 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 12 12 25 26 27 26 27 27 28 29 30 29 30 30 112.4478 109.8155 110.5545 109.494 110.804 107.5909 108.5151 120.2597 117.5502 122.1685 109.8494 107.9672 109.4778 110.7092 111.5321 107.2041 112.5568 107.1873 106.0911 111.5812 108.7111 110.5794 122.8594 119.5683 117.5572 110.6004 111.811 111.2035 107.8636 107.3756 107.8037 110.6662 110.2907 112.0151 108.5604 107.5844 107.5904 128.3504 115.0514 116.5825 125.4956 120.3041 114.2003 111.5414 110.4061 110.4829 107.79 107.7934 108.7201 109.7734 109.8995 114.7528 108.0186 106.1648 107.9761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 4 4 7 7 13 13 3 3 3 7 7 7 13 13 13 3 3 3 4 4 4 13 13 13 2 2 8 8 2 2 2 6 6 6 1 1 9 9 16 16 1 1 6 6 16 16 5 5 24 24 9 9 9 12 12 12 9 9 9 11 11 11 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 14 15 6 9 16 6 8 6 8 6 8 1 14 15 1 14 15 1 14 15 18 19 20 18 19 20 18 19 20 5 17 5 17 21 22 23 21 22 23 3 17 3 17 3 17 10 24 10 24 10 24 11 12 11 12 25 26 27 25 26 27 28 29 30 28 29 30 -66.7267 172.4559 56.0639 44.6278 167.6789 -74.1463 -18.7236 159.6204 103.8448 -77.8112 -136.6497 41.6944 51.4243 170.5736 -70.1453 -70.9962 48.1531 167.4342 170.5254 -70.3253 48.9558 -178.7499 -58.5247 62.0393 -56.7607 63.4645 -175.9715 61.1558 -178.619 -58.055 -1.2942 177.2553 -179.5597 -1.0103 63.047 -57.096 -176.9003 -118.6427 121.2142 1.4099 -10.338 171.0851 -130.8953 50.5278 106.8917 -71.6852 146.4326 -35.0738 -89.9154 88.5783 31.2166 -150.2897 -179.9936 -0.0241 1.5324 -178.4982 0.8556 120.6783 -119.0229 -179.1155 -59.2928 61.0061 130.7924 -110.541 11.3513 -49.2349 69.4317 -168.676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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= 5886 NPrTT= 29226 LenC2= 5560 LenP2D= 18883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.55D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00159 0.00299 0.00623 0.00756 0.00773 0.01062 0.01317 0.01391 0.01526 0.01672 0.01893 0.02969 0.04294 0.04584 0.05038 0.05431 0.05486 0.05629 0.06002 0.06126 0.06377 0.06847 0.07066 0.07090 0.07253 0.07292 0.07311 0.08620 0.11027 0.11606 0.13834 0.15635 0.15922 0.15963 0.15999 0.16000 0.16000 0.16000 0.16004 0.16013 0.16026 0.16049 0.16124 0.16183 0.16259 0.16705 0.18234 0.19824 0.21935 0.23148 0.24914 0.25018 0.27749 0.28170 0.29373 0.29957 0.30605 0.32057 0.32288 0.32646 0.33306 0.33690 0.34026 0.34099 0.34159 0.34175 0.34193 0.34217 0.34226 0.34237 0.34257 0.34274 0.34283 0.34320 0.34473 0.34660 0.34863 0.35110 0.35268 0.37104 0.39730 0.55333 0.59505 RFO step: Lambda=-5.09740574D-08. 1 2 3 0.00171819 0.00000325 0.00000000 0.00000293 0.00000005 0.00000005 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 A52 A53 A54 A55 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 2.78299 2.80433 2.89164 2.91886 2.93348 2.10182 2.57248 2.86527 2.08607 2.10197 2.88180 2.86002 2.10438 2.07592 2.09047 2.08670 2.08806 2.09360 2.09434 2.08604 2.57610 2.07648 2.87390 2.87095 2.08510 2.09430 2.09468 2.09470 2.09325 2.08280 1.95164 1.90252 1.95837 1.88614 1.94119 1.88404 1.88930 2.10120 2.04711 2.13475 1.93704 1.82809 1.92067 1.94860 1.92119 1.90621 1.95293 1.85269 1.88687 1.94266 1.89989 1.92796 2.17168 2.10205 2.00942 1.93352 1.91418 1.95061 1.89004 1.88200 1.89189 1.94236 1.93792 1.95047 1.86024 1.88174 1.88747 2.22610 1.97746 2.07955 2.10223 2.18383 1.99712 1.95247 1.93254 1.93945 1.88746 1.88827 1.86027 1.93119 1.92449 1.97870 1.86015 1.88024 1.88443 -1.14857 3.02928 0.98238 0.70822 2.83064 -1.38375 -0.34543 2.77965 1.81269 -1.34541 -2.38881 0.73627 0.92609 2.95854 -1.20455 -1.24220 0.79025 2.91035 2.97080 -1.27993 0.84016 2.99068 -1.20709 0.89150 -1.15617 0.92924 3.02783 0.91085 2.99626 -1.18833 -0.04426 3.10828 3.11470 -0.01595 1.03117 -1.03806 3.13602 -2.12728 2.08667 -0.02242 -0.12362 3.00754 -2.19340 0.93776 1.96069 -1.19133 2.20601 -0.94880 -1.94818 1.18019 0.16456 -2.99026 3.12637 -0.01426 -0.00132 3.14124 -0.02142 2.08530 -2.13399 3.11931 -1.05715 1.00674 2.01357 -2.21611 -0.10101 -1.12711 0.92639 3.04149 0.00004 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00026 0.00025 -0.00005 -0.00003 -0.00005 -0.00002 -0.00001 -0.00002 -0.00002 -0.00007 -0.00010 0.00002 -0.00009 -0.00001 -0.00005 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00004 -0.00018 0.00003 0.00004 -0.00003 -0.00012 0.00002 0.00006 0.00002 -0.00001 -0.00001 -0.00015 -0.00006 -0.00011 0.00008 0.00020 0.00004 -0.00001 -0.00011 -0.00018 0.00005 0.00019 0.00006 -0.00001 -0.00004 0.00005 0.00011 -0.00011 0.00004 0.00009 0.00001 -0.00014 -0.00004 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00008 -0.00004 -0.00003 0.00000 0.00007 -0.00007 -0.00003 -0.00013 0.00003 0.00004 0.00000 0.00011 -0.00002 0.00000 0.00011 -0.00004 -0.00007 0.00002 -0.00025 -0.00022 -0.00018 0.00021 0.00018 0.00010 0.00008 0.00015 -0.00003 0.00004 0.00006 0.00012 0.00014 0.00002 0.00025 0.00015 0.00003 0.00026 0.00013 0.00001 0.00024 -0.00096 -0.00085 -0.00107 -0.00098 -0.00087 -0.00109 -0.00098 -0.00088 -0.00110 -0.00021 -0.00017 -0.00028 -0.00024 0.00072 0.00072 0.00068 0.00079 0.00079 0.00075 0.00001 -0.00003 0.00013 0.00009 -0.00010 -0.00014 -0.00050 -0.00041 -0.00056 -0.00048 -0.00025 -0.00017 0.00026 0.00018 0.00017 0.00009 -0.00007 -0.00013 -0.00006 0.00000 -0.00006 0.00001 0.00287 0.00280 0.00290 0.00279 0.00273 0.00283 0.00002 0.00008 0.00001 -0.00003 0.00005 -0.00001 0.00004 0.00001 0.00001 0.00001 -0.00006 -0.00010 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00003 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00003 -0.00002 0.00003 0.00004 -0.00005 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00009 0.00003 -0.00004 -0.00005 -0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00004 -0.00008 0.00004 -0.00004 0.00004 0.00001 -0.00002 -0.00003 0.00004 -0.00003 0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00013 0.00002 -0.00015 0.00012 -0.00006 -0.00006 0.00001 0.00009 -0.00008 -0.00005 0.00000 0.00003 -0.00009 0.00004 0.00002 0.00005 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00011 -0.00025 -0.00017 -0.00031 -0.00016 -0.00030 -0.00001 0.00008 -0.00002 0.00000 0.00009 -0.00002 0.00004 0.00013 0.00003 0.00049 0.00047 0.00056 0.00045 0.00043 0.00051 0.00045 0.00042 0.00051 0.00019 -0.00003 0.00034 0.00012 0.00036 0.00032 0.00031 0.00022 0.00018 0.00016 -0.00013 0.00008 -0.00011 0.00010 -0.00013 0.00008 -0.00131 -0.00107 -0.00137 -0.00112 -0.00131 -0.00107 0.00039 -0.00001 0.00013 -0.00027 0.00077 0.00077 0.00082 0.00113 0.00113 0.00118 0.00133 0.00136 0.00138 0.00095 0.00098 0.00100 0.00028 0.00033 -0.00004 -0.00006 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00006 -0.00017 -0.00008 -0.00008 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00006 0.00000 0.00001 -0.00002 -0.00015 0.00001 0.00008 0.00000 -0.00018 0.00006 0.00003 0.00004 -0.00005 0.00001 -0.00013 0.00003 -0.00009 0.00003 0.00015 0.00000 -0.00006 -0.00010 -0.00018 0.00004 0.00024 0.00005 0.00003 -0.00012 0.00009 0.00008 -0.00007 0.00005 0.00006 -0.00002 -0.00010 -0.00007 0.00005 0.00001 0.00005 -0.00004 0.00001 0.00021 -0.00002 -0.00018 0.00013 0.00001 -0.00013 -0.00002 -0.00004 -0.00006 -0.00002 0.00000 0.00014 -0.00011 0.00004 0.00013 0.00001 -0.00007 0.00001 -0.00022 -0.00021 -0.00018 0.00023 0.00017 0.00008 -0.00003 -0.00010 -0.00019 -0.00027 -0.00010 -0.00018 0.00013 0.00010 0.00023 0.00015 0.00012 0.00024 0.00017 0.00014 0.00027 -0.00046 -0.00038 -0.00052 -0.00052 -0.00044 -0.00058 -0.00053 -0.00045 -0.00059 -0.00002 -0.00020 0.00006 -0.00012 0.00109 0.00104 0.00099 0.00101 0.00096 0.00091 -0.00013 0.00004 0.00002 0.00019 -0.00023 -0.00006 -0.00181 -0.00148 -0.00193 -0.00160 -0.00156 -0.00123 0.00065 0.00018 0.00030 -0.00017 0.00070 0.00064 0.00076 0.00113 0.00107 0.00119 0.00419 0.00416 0.00428 0.00374 0.00371 0.00383 2.78327 2.80467 2.89160 2.91880 2.93349 2.10180 2.57251 2.86526 2.08607 2.10191 2.88163 2.85995 2.10430 2.07591 2.09044 2.08670 2.08807 2.09359 2.09432 2.08603 2.57610 2.07651 2.87390 2.87094 2.08510 2.09427 2.09462 2.09469 2.09326 2.08278 1.95149 1.90253 1.95844 1.88615 1.94102 1.88410 1.88933 2.10124 2.04706 2.13476 1.93690 1.82811 1.92058 1.94863 1.92134 1.90621 1.95287 1.85259 1.88668 1.94269 1.90014 1.92801 2.17171 2.10192 2.00951 1.93359 1.91412 1.95066 1.89010 1.88197 1.89179 1.94230 1.93797 1.95048 1.86029 1.88169 1.88748 2.22631 1.97744 2.07937 2.10236 2.18384 1.99698 1.95244 1.93250 1.93939 1.88745 1.88828 1.86041 1.93108 1.92453 1.97882 1.86016 1.88017 1.88444 -1.14879 3.02908 0.98220 0.70844 2.83081 -1.38367 -0.34545 2.77955 1.81250 -1.34568 -2.38891 0.73609 0.92622 2.95864 -1.20432 -1.24205 0.79037 2.91059 2.97097 -1.27979 0.84043 2.99022 -1.20747 0.89098 -1.15669 0.92880 3.02725 0.91032 2.99581 -1.18892 -0.04428 3.10808 3.11475 -0.01607 1.03225 -1.03702 3.13701 -2.12627 2.08764 -0.02151 -0.12375 3.00758 -2.19338 0.93795 1.96046 -1.19139 2.20420 -0.95028 -1.95011 1.17859 0.16299 -2.99149 3.12702 -0.01408 -0.00101 3.14106 -0.02072 2.08594 -2.13323 3.12044 -1.05609 1.00793 2.01776 -2.21195 -0.09673 -1.12337 0.93010 3.04533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.009993 0.001718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.683210e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 4 5 3 4 7 13 6 8 14 15 6 9 16 17 18 19 20 21 22 23 10 24 11 12 25 26 27 28 29 30 1.4727 1.484 1.5302 1.5446 1.5523 1.1122 1.3613 1.5162 1.1039 1.1123 1.525 1.5135 1.1136 1.0985 1.1062 1.1042 1.105 1.1079 1.1083 1.1039 1.3632 1.0988 1.5208 1.5192 1.1034 1.1083 1.1085 1.1085 1.1077 1.1022 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 3 3 3 4 4 7 2 2 6 1 1 1 2 2 14 1 1 1 6 6 9 3 3 5 2 2 2 18 18 19 3 3 3 21 21 22 5 5 10 9 9 11 10 10 10 25 25 26 10 10 10 28 28 29 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 4 7 13 7 13 13 6 8 8 2 14 15 14 15 15 6 9 16 9 16 16 5 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 12 12 25 26 27 26 27 27 28 29 30 29 30 30 111.8208 109.0061 112.2061 108.068 111.2221 107.9475 108.249 120.3899 117.2907 122.3123 110.984 104.7416 110.0462 111.6464 110.0763 109.2178 111.8948 106.1514 108.1094 111.306 108.8558 110.464 124.4279 120.4383 115.1311 110.7825 109.6747 111.7618 108.2912 107.8305 108.3974 111.2893 111.0347 111.7539 106.5841 107.8157 108.1443 127.5464 113.3003 119.1492 120.4492 125.1243 114.4265 111.8682 110.7264 111.1225 108.1438 108.1901 106.5854 110.6489 110.2653 113.3709 106.5787 107.7301 107.9698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 4 4 7 7 13 13 3 3 3 7 7 7 13 13 13 3 3 3 4 4 4 13 13 13 2 2 8 8 2 2 2 6 6 6 1 1 9 9 16 16 1 1 6 6 16 16 5 5 24 24 9 9 9 12 12 12 9 9 9 11 11 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 4 4 4 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 2 14 15 6 9 16 6 8 6 8 6 8 1 14 15 1 14 15 1 14 15 18 19 20 18 19 20 18 19 20 5 17 5 17 21 22 23 21 22 23 3 17 3 17 3 17 10 24 10 24 10 24 11 12 11 12 25 26 27 25 26 27 28 29 30 28 29 -65.808 173.5651 56.2862 40.5777 162.1838 -79.2831 -19.7915 159.2622 103.8598 -77.0865 -136.8686 42.1851 53.0609 169.5116 -69.0158 -71.1725 45.2781 166.7508 170.2145 -73.3348 48.1378 171.3536 -69.1612 51.0791 -66.2436 53.2415 173.4818 52.1881 171.6732 -68.0865 -2.5361 178.0913 178.4589 -0.9136 59.0815 -59.4765 179.681 -121.8843 119.5577 -1.2848 -7.083 172.3195 -125.6727 53.7298 112.3394 -68.2581 126.3952 -54.3623 -111.6226 67.6198 9.4284 -171.3291 179.128 -0.817 -0.0754 179.9797 -1.2272 119.479 -122.2684 178.7233 -60.5705 57.6822 115.3691 -126.9737 -5.7874 -64.5788 53.0784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:11,12,8,7,9,6,4,10,3,2,5,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3/rA:30OCC3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s3s5;s2;s3;s5;s9;s10;s10;s2;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.424903 0.000000 2.803554 1.513542 0.000000 1.426983 1.535033 2.494459 0.000000 1.435126 2.926017 2.506467 2.379036 0.000000 2.448148 2.480012 1.344751 2.758612 1.507861 0.000000 3.028465 1.531588 2.502868 2.524310 3.764501 3.413207 0.000000 4.299154 2.576871 1.499840 3.859286 3.899003 2.491090 3.248785 0.000000 2.358620 4.132943 3.610414 3.650426 1.495128 2.483448 4.583209 4.857164 0.000000 3.604824 5.368196 4.654812 4.863897 2.558538 3.376460 5.895384 5.752587 1.346369 0.000000 4.815633 6.628855 5.930288 6.163604 3.954757 4.707413 6.926677 6.945512 2.533654 1.502503 0.000000 4.290729 5.864393 5.007706 5.320755 3.036794 3.669339 6.698799 5.986758 2.475516 1.506272 2.526232 0.000000 3.345496 1.097147 2.145423 2.139633 3.831617 3.271976 2.148655 2.721462 5.143743 6.331254 7.646775 6.675159 0.000000 2.049405 2.178289 3.447686 1.095244 3.306613 3.816764 2.687942 4.719037 4.405806 5.645176 6.848103 6.200283 2.549906 0.000000 2.070139 2.190381 2.844225 1.097587 2.603396 2.973858 3.479279 4.104478 4.022211 5.059400 6.465637 5.207079 2.425758 1.765043 0.000000 2.032517 3.505686 3.120281 2.702553 1.095471 2.129201 4.590153 4.436192 2.141705 2.772869 4.250834 2.735143 4.214770 3.606370 2.474350 0.000000 3.430931 3.473410 2.105688 3.827151 2.230060 1.087392 4.341654 2.699429 2.777819 3.276072 4.522015 3.335873 4.163198 4.896080 3.921240 2.637796 0.000000 3.416180 2.174032 3.458370 2.749548 4.444206 4.333633 1.095448 4.222289 5.273747 6.616086 7.623600 7.447565 2.497328 2.457138 3.703404 5.180758 5.325515 0.000000 2.775524 2.189480 2.763959 2.821298 3.458873 3.301995 1.095843 3.657161 3.941168 5.244605 6.119510 6.235786 3.076489 3.040372 3.866762 4.432599 4.173672 1.771257 0.000000 4.021569 2.181415 2.782306 3.484243 4.546313 3.878357 1.095195 2.992557 5.318369 6.573331 7.560731 7.349887 2.486252 3.703809 4.328831 5.389425 4.644613 1.765225 1.770378 0.000000 4.739326 2.879402 2.145902 4.327622 4.519669 3.198591 3.009886 1.094113 5.314643 6.279791 7.339445 6.713065 3.046610 5.041263 4.782644 5.220946 3.447415 3.979499 3.392458 2.425173 0.000000 4.813892 2.830546 2.141667 4.083700 4.521233 3.209020 3.693252 1.094730 5.662421 6.557621 7.837078 6.639232 2.537725 4.869643 4.129876 4.874682 3.460963 4.500014 4.338795 3.410947 1.777081 0.000000 4.848086 3.516687 2.163446 4.627599 4.136510 2.629352 4.203555 1.095210 4.914139 5.587481 6.717877 5.678150 3.743931 5.580872 4.775872 4.603263 2.372172 5.227236 4.432432 3.955155 1.766521 1.767087 0.000000 2.511515 4.229315 3.901926 3.848392 2.192142 3.030027 4.302720 5.124328 1.090539 2.077508 2.718278 3.450943 5.310124 4.429399 4.469087 3.045099 3.436623 4.930503 3.462922 5.029161 5.369319 6.005959 5.285078 0.000000 4.790324 6.591608 6.030782 6.177700 4.182388 4.944533 6.648028 7.065048 2.687486 2.159805 1.095013 3.476202 7.660267 6.752582 6.650234 4.689897 4.902472 7.287314 5.731488 7.271331 7.310913 8.013257 6.939028 2.412540 0.000000 5.353195 7.369873 6.764487 6.718758 4.576864 5.512852 7.731105 7.856065 3.241804 2.145447 1.094724 2.785491 8.366089 7.336200 6.931828 4.676409 5.370054 8.349352 6.943772 8.443547 8.308995 8.693083 7.649156 3.484822 1.769173 0.000000 5.589689 7.153528 6.262936 6.867074 4.571396 5.035138 7.457470 7.086414 3.233973 2.146397 1.094706 2.799741 8.148382 7.635972 7.147062 4.874024 4.623265 8.249830 6.661435 7.971481 7.462751 8.009079 6.700366 3.456738 1.769197 1.779338 0.000000 5.217501 6.572409 5.532155 6.210404 3.883655 4.204609 7.373263 6.300918 3.242919 2.141722 2.703862 1.095973 7.367285 7.142009 6.108659 3.676215 3.605887 8.205493 6.889592 7.912835 7.005233 6.987710 5.811544 4.119348 3.730543 3.011582 2.530109 0.000000 4.741511 6.550106 5.853168 5.788393 3.673141 4.545232 7.416786 6.922095 3.129940 2.142626 2.858576 1.095053 7.333872 6.568282 5.582529 3.168833 4.334749 8.067185 6.959210 8.156730 7.677671 7.509074 6.674089 4.048040 3.833446 2.683434 3.276651 1.772786 0.000000 3.960583 5.248785 4.356734 4.751853 2.635772 3.074681 6.272109 5.293816 2.656817 2.199597 3.489870 1.091854 5.944452 5.702680 4.485237 2.112209 2.750591 7.030943 5.977413 6.898168 6.131784 5.824775 5.004361 3.736519 4.334604 3.834126 3.753834 1.749171 1.768978 0.000000 1.6824675 0.4918663 0.4471457 -9.89799 -9.88325 -9.88283 -9.88093 -9.87914 -9.87812 -9.87395 -0.94661 -0.74693 -0.74043 -0.70101 -0.65561 -0.62229 -0.62144 -0.60153 -0.55029 -0.54484 -0.46686 -0.44811 -0.43565 -0.43375 -0.41119 -0.40332 -0.38405 -0.37546 -0.37285 -0.36276 -0.35461 -0.34151 -0.34025 -0.33230 -0.32107 -0.31667 -0.30861 -0.30812 -0.28954 -0.28182 -0.24601 -0.21012 -0.19834 -0.18780 -0.01379 0.00866 0.07812 0.09158 0.10046 0.10536 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0.27142 0.14249 -0.66332 -0.80299 -0.27862 -0.75659 -0.23912 0.35040 -0.12849 0.64850 -0.51136 0.12293 0.06240 0.39032 -0.38793 -0.54451 0.25861 0.29078 -0.33303 -0.75237 0.35328 1.77158 0.85283 0.11217 0.67025 1.19993 -0.53794 -0.96177 -0.45130 -0.96672 -0.36140 -0.31447 -0.03286 -1.22229 -0.26372 -0.06526 -0.03546 -0.02335 0.00507 -0.09339 0.02335 -0.07126 0.09177 0.00273 -0.00712 0.08629 -0.05054 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 H 1S|2S|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 1.13229 0.85941 0.93914 0.90801 1.02806 1.12424 1.29659 0.19540 0.33007 0.43838 1.17426 0.81407 0.72523 0.59268 0.90105 0.87321 0.87752 0.12300 0.03074 0.06293 1.17441 0.81402 0.75426 0.34889 0.92272 0.88316 0.76708 -0.11419 -0.17369 0.18050 1.17435 0.81410 0.74405 0.61331 0.75968 0.94644 0.90852 0.06641 0.19240 0.15880 1.17433 0.81399 0.74680 0.56560 0.86940 0.78532 0.94923 0.02901 0.02684 0.14174 1.17437 0.81395 0.74764 0.52071 0.92743 0.90118 0.79238 0.09150 0.21076 0.25550 1.17423 0.81429 0.72735 0.68105 0.93085 0.91471 0.87534 0.24337 0.21360 0.14591 1.17417 0.81428 0.72640 0.71672 0.92658 0.89489 0.92674 0.24742 0.17577 0.22712 1.17438 0.81398 0.75149 0.48610 0.90311 0.82614 0.88826 0.04292 0.24797 0.22339 1.17443 0.81409 0.75522 0.35416 0.91377 0.79700 0.85443 -0.04954 0.11935 -0.10961 1.17418 0.81430 0.72701 0.71236 0.90566 0.92808 0.91067 0.19494 0.22618 0.19644 1.17417 0.81427 0.72554 0.71990 0.93221 0.91382 0.90047 0.25002 0.20679 0.17205 0.51892 0.28209 0.52055 0.25927 0.52223 0.28594 0.52234 0.26609 0.51897 0.23888 0.51576 0.27042 0.51144 0.24235 0.51625 0.27106 0.51349 0.25727 0.51329 0.26489 0.51432 0.25570 0.51696 0.22700 0.51425 0.25208 0.51201 0.26655 0.51285 0.26711 0.51290 0.26985 0.51231 0.25957 0.51836 0.24658 -0.4949 -1.5701 0.6403 1.7664 -65.3148 -76.5463 -73.3957 -1.9814 -1.0298 0.2141 6.4374 -4.7940 -1.6434 -1.9814 -1.0298 0.2141 4.3046 -2.2492 4.0359 -5.8837 3.5946 2.9416 0.4573 6.5935 0.5571 -3.3937 -2635.7481 -644.4958 -384.8412 2.5083 -20.0693 -16.5912 8.5857 -16.1505 8.6387 -544.6058 -512.9257 -174.7059 11.2547 -10.0721 8.5505 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 0 148.1171 AuxInfo=1/0/N:11,12,8,7,9,6,4,10,3,2,5,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3/rA:30OCC3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s3s5;s2;s3;s5;s9;s10;s10;s2;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.486719 0.000000 2.863438 1.530192 0.000000 1.472693 1.544592 2.503338 0.000000 1.483989 2.998757 2.554617 2.448621 0.000000 2.493110 2.510413 1.361299 2.773636 1.524982 0.000000 3.104484 1.552333 2.558654 2.555656 3.853401 3.481951 0.000000 4.375171 2.601547 1.516237 3.882439 3.956236 2.521651 3.305061 0.000000 2.396315 4.165127 3.631371 3.712295 1.513460 2.508654 4.607399 4.879351 0.000000 3.553791 5.464253 4.827529 4.892481 2.581376 3.566319 5.970301 5.986505 1.363211 0.000000 4.752393 6.636632 6.000480 6.160960 3.955417 4.808680 6.881238 7.055985 2.504486 1.520804 0.000000 4.241478 6.150094 5.464532 5.412070 3.159954 4.135738 6.943003 6.592329 2.559220 1.519242 2.555742 0.000000 3.421789 1.112238 2.152732 2.163700 3.916015 3.298839 2.174430 2.725610 5.195693 6.453555 7.685481 7.005263 0.000000 2.052994 2.205062 3.473962 1.103903 3.357760 3.836406 2.715878 4.765104 4.440031 5.597590 6.771423 6.159579 2.610471 0.000000 2.128163 2.191470 2.825151 1.112315 2.679290 2.966576 3.510035 4.093324 4.120639 5.131038 6.533524 5.339935 2.425837 1.806707 0.000000 2.114153 3.648399 3.212060 2.846743 1.113590 2.159475 4.736505 4.533871 2.170051 2.739361 4.249042 2.735398 4.378144 3.733702 2.641989 0.000000 3.475043 3.519187 2.138949 3.853025 2.226040 1.098530 4.425359 2.748769 2.788714 3.532463 4.679178 3.971078 4.204599 4.926107 3.921867 2.617701 0.000000 3.614537 2.202750 3.512865 2.865808 4.634771 4.446035 1.106231 4.224322 5.426682 6.774309 7.682047 7.713427 2.470709 2.594320 3.796226 5.429450 5.443200 0.000000 2.736718 2.187074 2.881360 2.743866 3.504721 3.414371 1.104231 3.828740 3.933328 5.276356 6.035567 6.399015 3.087737 2.898201 3.813064 4.506249 4.326268 1.791598 0.000000 4.045867 2.214161 2.772469 3.523960 4.541759 3.850444 1.104952 2.996041 5.204877 6.553007 7.379374 7.574491 2.587892 3.782735 4.373573 5.460900 4.619868 1.786960 1.791759 0.000000 4.829087 2.887409 2.178574 4.348607 4.600771 3.262816 3.047757 1.107884 5.352522 6.529823 7.450200 7.320513 3.019352 5.078249 4.771804 5.339203 3.539751 3.937936 3.595589 2.394536 0.000000 4.912450 2.886511 2.175677 4.129538 4.601108 3.247522 3.777327 1.108278 5.714455 6.802773 7.973866 7.252012 2.568983 4.948210 4.130538 5.002404 3.508957 4.504508 4.510445 3.499432 1.776682 0.000000 4.919381 3.548205 2.181327 4.659979 4.180556 2.656085 4.252855 1.103884 4.921822 5.856739 6.856874 6.386705 3.766123 5.631054 4.783626 4.680505 2.416414 5.238921 4.603505 3.919019 1.787266 1.791315 0.000000 2.635879 4.137605 3.715162 3.914984 2.193994 2.864645 4.200727 4.878380 1.098828 2.127208 2.692168 3.540750 5.234878 4.521223 4.570406 3.106830 3.218515 5.026646 3.355085 4.712977 5.125299 5.815330 4.988915 0.000000 4.751193 6.472611 5.907144 6.148226 4.138238 4.868763 6.473115 6.912460 2.627085 2.186402 1.103387 3.513959 7.562687 6.692819 6.692207 4.686157 4.824968 7.264788 5.540588 6.898328 7.146226 7.900700 6.771646 2.340807 0.000000 5.217653 7.333604 6.846542 6.670445 4.605340 5.661366 7.566753 7.999082 3.230243 2.175787 1.108257 2.834933 8.379723 7.164454 7.016113 4.769262 5.624520 8.271419 6.685461 8.159763 8.408471 8.880085 7.861650 3.455164 1.790890 0.000000 5.611829 7.312712 6.484555 6.955155 4.616565 5.245237 7.619011 7.378498 3.250457 2.180935 1.108456 2.819232 8.329635 7.658543 7.255088 4.830288 4.884116 8.494394 6.822905 8.016003 7.798740 8.305237 7.016250 3.484984 1.791576 1.777138 0.000000 5.115960 6.774141 5.878115 6.207644 3.860771 4.518706 7.602238 6.815420 3.251185 2.173594 2.864750 1.108466 7.593812 7.044511 6.087545 3.449167 4.081237 8.454059 7.094177 8.121307 7.570317 7.480981 6.432159 4.160632 3.858169 3.265275 2.682171 0.000000 4.826144 6.956223 6.420121 6.052893 3.982711 5.127163 7.694384 7.620865 3.307251 2.168149 2.771002 1.107699 7.818296 6.668900 5.976407 3.512290 5.051577 8.381072 7.089768 8.401756 8.329599 8.265308 7.466448 4.197650 3.799928 2.596802 3.089925 1.776620 0.000000 3.835123 5.630335 5.009021 4.804101 2.769603 3.742824 6.615728 6.167522 2.744819 2.202576 3.523186 1.102172 6.375034 5.581880 4.546302 2.009898 3.686242 7.338410 6.221535 7.296048 6.995442 6.690936 6.037427 3.834992 4.370155 3.822915 3.860389 1.785382 1.787484 0.000000 1.6626172 0.4636432 0.4323461 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= 154 155 155 155 155 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 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= 5886 NPrTT= 29226 LenC2= 5533 LenP2D= 18717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.80D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.151993179205 -504.254837232985 -0.102844053780 -504.443993287199 -0.189156054214 -504.445143020666 -0.001149733468 -504.450042650023 -0.004899629357 -504.450174472297 -0.000131822274 -504.450194254453 -0.000019782156 -504.450196057641 -0.000001803188 -504.450369059287 -0.000173001646 -504.450369095965 -0.000000036678 -504.450369261866 -0.000000165901 -504.450369375649 -0.000000113784 -504.450369380673 -0.000000005024 -504.450369380966 -0.000000000293 -504.450369380998 -0.000000000031 -504.450369381005 -0.000000000008 -504.450369381 16 5.024808265416e+02 -2.616771149775e+03 8.881104975942e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94697652e-01 -6.17721536e-01 2.51900195e-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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007775196 0.025917613 -0.016132072 0.001725552 0.003048692 0.000835581 -0.007275710 -0.002073451 0.003793925 -0.013195337 -0.002979727 0.003353906 0.007861379 -0.009657275 0.002940698 0.003817841 -0.002835429 0.001925269 -0.005000117 0.001941511 -0.005273282 0.002618206 -0.001583261 -0.000267653 0.004045865 0.009671620 -0.019928797 -0.000578284 -0.008805455 0.016298007 -0.008842350 0.004653895 -0.005336054 0.003874720 -0.004162330 0.001701747 -0.007823859 -0.002912519 0.003975637 0.000153168 0.006388683 -0.003027551 -0.001487454 -0.005408662 0.010397046 0.006766921 -0.003513117 0.012035528 0.006078549 -0.004251106 -0.000552495 -0.004099732 0.006195077 -0.000143446 0.005298154 0.000936746 -0.000702514 -0.003825393 -0.004341418 -0.003723589 -0.006432802 -0.000946833 -0.006338611 -0.007831721 -0.001585681 0.003705852 0.004059822 -0.004361965 -0.000435737 -0.006245044 0.004312099 -0.003853047 -0.001156542 0.003403513 -0.005368728 0.007556101 0.002048491 0.003097850 0.005198245 -0.006436162 -0.001574474 0.006349046 -0.005806522 -0.000062849 0.006814676 0.002273708 0.005841064 -0.006199098 0.000869265 0.002818791 0.025917613 0.006553564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -504.459884931815 -504.459929384267 -0.000044452452 -504.460094721210 -0.000165336943 -504.460093288207 0.000001433003 -504.460095412983 -0.000002124776 -504.460095378668 0.000000034316 -504.460095426086 -0.000000047418 -504.460095427605 -0.000000001519 -504.460095427650 -0.000000000045 -504.460095427691 -0.000000000041 -504.460095427673 0.000000000019 -504.460095428 11 5.017449024508e+02 -2.592338899375e+03 8.763995765350e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.748535 -9.944244 -9.930795 -9.907835 -9.904955 -9.903480 -9.889341 -9.888109 -9.887472 -9.885141 -9.884345 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1.186554 1.271856 1.543323 1.365864 1.397235 1.401800 1.342421 1.475865 1.183202 1.599754 1.447600 1.473785 1.309985 1.651002 1.263350 1.793709 2.034143 1.992420 1.710686 1.898275 2.025221 1.616519 1.624755 1.834217 1.986492 1.851133 1.850658 1.947877 1.984624 2.668844 1.826097 2.316533 2.264482 1.807428 1.663812 2.471386 3.203440 1.960333 2.067360 1.973579 2.106564 2.359996 2.581750 2.845299 2.961869 2.963902 3.062412 2.898079 3.102663 2.970970 2.988506 2.845114 2.752610 2.890437 2.835889 2.741889 2.792753 2.718751 2.667749 2.594100 2.601542 2.623432 2.629672 2.728629 2.698402 2.906402 2.560778 2.691076 2.795384 2.636123 2.892606 2.895088 2.955450 5.177014 57.410204 57.409046 57.398575 57.407721 57.383083 57.388797 57.396071 57.397548 57.385942 57.390582 57.402451 105.844298 5.017449024508D+02 PT1605.100S 2017-07-29T19:53:45.000+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 O 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 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.74854 -9.94424 -9.93080 -9.90783 -9.90495 -9.90348 -9.88934 -9.88811 -9.88747 -9.88514 -9.88434 -9.87844 -0.91919 -0.73979 -0.73386 -0.69409 -0.65109 -0.62068 -0.61655 -0.59704 -0.54396 -0.54213 -0.46488 -0.44255 -0.42817 -0.42421 -0.40719 -0.40292 -0.37903 -0.37014 -0.36939 -0.35824 -0.35062 -0.33771 -0.33598 -0.33021 -0.32288 -0.31373 -0.30743 -0.30587 -0.29230 -0.28049 -0.24615 -0.21247 -0.19781 -0.19011 -0.01999 0.00167 0.07395 0.08750 0.09675 0.10182 0.11063 0.11503 0.11794 0.13018 0.13316 0.13481 0.14369 0.15351 0.15361 0.15831 0.16787 0.17735 0.17938 0.18446 0.18687 0.18909 0.20152 0.20564 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 H 1S|2S|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 1.13243 0.85929 0.94798 0.92478 1.01282 1.08177 1.30273 0.22488 0.32416 0.45702 1.17432 0.81409 0.72365 0.60945 0.89388 0.86419 0.86879 0.11669 0.02989 0.06365 1.17446 0.81408 0.75468 0.36834 0.91058 0.87396 0.76591 -0.10098 -0.17767 0.17512 1.17443 0.81412 0.74318 0.63416 0.73228 0.94600 0.90174 0.06044 0.19949 0.15492 1.17442 0.81397 0.74400 0.60175 0.86908 0.75401 0.93765 0.06212 0.02236 0.13917 1.17441 0.81401 0.74693 0.53743 0.91387 0.89569 0.78848 0.08142 0.21747 0.26070 1.17426 0.81432 0.72587 0.69272 0.92824 0.90427 0.86819 0.24300 0.21170 0.15039 1.17421 0.81431 0.72430 0.73084 0.91612 0.89233 0.91677 0.24309 0.18428 0.22460 1.17442 0.81400 0.75215 0.49254 0.90165 0.79445 0.89831 0.02372 0.26297 0.20001 1.17449 0.81410 0.75773 0.38108 0.91383 0.75795 0.86704 -0.05059 0.19597 -0.17974 1.17423 0.81432 0.72559 0.72624 0.90606 0.91697 0.89740 0.21347 0.21976 0.19063 1.17421 0.81431 0.72364 0.73003 0.92234 0.91564 0.88758 0.24216 0.21457 0.16799 0.51270 0.29688 0.51619 0.26944 0.51514 0.29676 0.51508 0.28795 0.51435 0.24523 0.51149 0.27588 0.50781 0.25017 0.51207 0.27860 0.50831 0.26831 0.50802 0.27129 0.51068 0.26049 0.51407 0.23691 0.51148 0.25624 0.50728 0.27339 0.50765 0.27851 0.50716 0.27110 0.50763 0.27138 0.51311 0.25962 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.267873 -0.158590 0.441525 -0.360739 -0.118534 -0.430408 -0.712979 -0.820849 -0.314221 0.368135 -0.784652 -0.792450 0.190419 0.214363 0.188103 0.196971 0.240417 0.212633 0.242014 0.209327 0.223385 0.220692 0.228827 0.249020 0.232280 0.219329 0.213840 0.221748 0.220989 0.227277 0.00000 -1.71535310e-01 -6.16953887e-01 1.80046591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4360 -1.5681 0.4576 1.6907 -64.2779 -76.8018 -73.2787 -1.9254 -0.4135 -0.0194 7.1749 -5.3490 -1.8259 -1.9254 -0.4135 -0.0194 8.7031 5.9837 1.2066 -6.2059 5.7038 3.4833 0.7522 7.4152 -0.4853 -4.1252 -2748.8574 -609.1141 -429.2306 -12.4767 -39.9369 -32.3838 -6.7284 -43.2739 -7.6706 -561.9817 -546.6467 -182.2655 3.6151 -14.9166 -0.7974 0 -504.4600954 1.827E-9 2.4E-5 5.3343466,-3.9768147,-1.3575318,-1.4314521,-0.3074639,-0.0143884 C01[X(C11H18O1)] -0.1715353 -0.6169539 0.1800466 @ 0.000010944 0.000054307 -0.000020224 -0.000004686 -0.000028100 0.000020927 -0.000007769 -0.000003351 -0.000004158 -0.000049347 -0.000006789 0.000015377 0.000023811 -0.000090623 -0.000010321 0.000055601 0.000045031 -0.000003814 0.000004052 0.000019958 0.000014014 -0.000015469 0.000000945 0.000011421 -0.000045912 -0.000026206 0.000088410 0.000017974 0.000023477 -0.000098896 0.000036598 -0.000002966 0.000030906 0.000014361 0.000042245 0.000009877 0.000004350 -0.000003206 -0.000010001 -0.000006548 -0.000005113 0.000009931 0.000006173 0.000006719 -0.000005843 -0.000006661 0.000011812 -0.000016339 -0.000012705 -0.000004920 -0.000001127 -0.000002144 -0.000010208 0.000000388 -0.000005809 -0.000006428 0.000001928 -0.000003823 -0.000002189 -0.000002511 0.000011723 -0.000003681 0.000001247 0.000010087 -0.000004849 -0.000000798 -0.000000111 -0.000004434 0.000000581 0.000006236 -0.000002848 -0.000015852 -0.000002761 0.000015768 -0.000004241 -0.000012343 -0.000003403 -0.000003744 -0.000027114 0.000006993 -0.000008495 0.000004280 -0.000004871 -0.000002360 -0.000009741 0.000003116 0.000003113 0.000006751 -0.000016185 0.000000609 148.1171 AuxInfo=1/0/N:11,12,8,7,9,6,4,10,3,2,5,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3/rA:30OCC3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s3s5;s2;s3;s5;s9;s10;s10;s2;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000103463 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:11,12,8,7,9,6,4,10,3,2,5,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3/rA:30OCC3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s3s5;s2;s3;s5;s9;s10;s10;s2;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31722.inp" -scrdir="/scratch/" chk=000103463-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 000103463 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000263 0.000055 0.123982 0.031560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.363486e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 709.7342929503 156 360 156 46 46 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 0 148.1171 AuxInfo=1/0/N:11,12,8,7,9,6,4,10,3,2,5,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3/rA:30OCC3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s3s5;s2;s3;s5;s9;s10;s10;s2;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.486720 0.000000 2.863439 1.530191 0.000000 1.472693 1.544593 2.503338 0.000000 1.483989 2.998757 2.554617 2.448621 0.000000 2.493110 2.510413 1.361299 2.773637 1.524983 0.000000 3.104485 1.552333 2.558653 2.555656 3.853402 3.481952 0.000000 4.375172 2.601547 1.516237 3.882439 3.956237 2.521651 3.305062 0.000000 2.396314 4.165126 3.631371 3.712295 1.513459 2.508654 4.607399 4.879351 0.000000 3.553791 5.464253 4.827529 4.892480 2.581376 3.566319 5.970301 5.986505 1.363211 0.000000 4.752393 6.636632 6.000480 6.160960 3.955417 4.808681 6.881238 7.055986 2.504487 1.520805 0.000000 4.241478 6.150094 5.464532 5.412070 3.159953 4.135738 6.943003 6.592330 2.559220 1.519242 2.555742 0.000000 3.421790 1.112238 2.152732 2.163701 3.916016 3.298840 2.174430 2.725610 5.195693 6.453555 7.685482 7.005263 0.000000 2.052994 2.205063 3.473962 1.103903 3.357760 3.836406 2.715878 4.765104 4.440031 5.597590 6.771424 6.159580 2.610471 0.000000 2.128164 2.191470 2.825151 1.112316 2.679290 2.966576 3.510036 4.093325 4.120639 5.131038 6.533525 5.339935 2.425838 1.806708 0.000000 2.114152 3.648399 3.212060 2.846743 1.113590 2.159475 4.736506 4.533872 2.170050 2.739361 4.249043 2.735398 4.378145 3.733702 2.641990 0.000000 3.475044 3.519187 2.138949 3.853026 2.226041 1.098530 4.425359 2.748770 2.788714 3.532463 4.679179 3.971078 4.204599 4.926107 3.921867 2.617701 0.000000 3.614537 2.202750 3.512864 2.865808 4.634771 4.446035 1.106231 4.224322 5.426681 6.774308 7.682047 7.713426 2.470709 2.594319 3.796226 5.429450 5.443200 0.000000 2.736719 2.187073 2.881360 2.743866 3.504721 3.414371 1.104231 3.828741 3.933328 5.276356 6.035568 6.399015 3.087736 2.898200 3.813064 4.506249 4.326268 1.791597 0.000000 4.045867 2.214161 2.772469 3.523960 4.541759 3.850444 1.104951 2.996041 5.204877 6.553006 7.379374 7.574490 2.587892 3.782735 4.373573 5.460900 4.619868 1.786959 1.791759 0.000000 4.829088 2.887408 2.178574 4.348608 4.600771 3.262815 3.047757 1.107883 5.352522 6.529822 7.450200 7.320513 3.019352 5.078249 4.771805 5.339203 3.539750 3.937936 3.595590 2.394537 0.000000 4.912450 2.886511 2.175677 4.129538 4.601109 3.247522 3.777327 1.108278 5.714454 6.802773 7.973866 7.252012 2.568982 4.948210 4.130538 5.002403 3.508957 4.504509 4.510445 3.499433 1.776682 0.000000 4.919381 3.548205 2.181327 4.659980 4.180557 2.656085 4.252855 1.103884 4.921822 5.856738 6.856874 6.386705 3.766122 5.631054 4.783626 4.680504 2.416414 5.238921 4.603505 3.919019 1.787266 1.791314 0.000000 2.635879 4.137605 3.715163 3.914984 2.193994 2.864645 4.200727 4.878381 1.098829 2.127208 2.692168 3.540750 5.234879 4.521223 4.570407 3.106830 3.218516 5.026646 3.355086 4.712977 5.125299 5.815331 4.988916 0.000000 4.751193 6.472611 5.907144 6.148225 4.138238 4.868762 6.473115 6.912461 2.627085 2.186402 1.103387 3.513958 7.562687 6.692818 6.692206 4.686156 4.824968 7.264788 5.540588 6.898328 7.146226 7.900700 6.771646 2.340806 0.000000 5.217653 7.333604 6.846542 6.670445 4.605340 5.661367 7.566754 7.999082 3.230244 2.175788 1.108257 2.834933 8.379724 7.164455 7.016114 4.769262 5.624520 8.271419 6.685461 8.159763 8.408471 8.880085 7.861650 3.455164 1.790890 0.000000 5.611829 7.312713 6.484555 6.955155 4.616565 5.245237 7.619012 7.378499 3.250458 2.180935 1.108456 2.819231 8.329636 7.658543 7.255088 4.830288 4.884116 8.494394 6.822906 8.016004 7.798740 8.305238 7.016250 3.484985 1.791577 1.777138 0.000000 5.115960 6.774141 5.878115 6.207644 3.860770 4.518706 7.602238 6.815420 3.251185 2.173594 2.864751 1.108466 7.593812 7.044511 6.087544 3.449167 4.081237 8.454059 7.094177 8.121306 7.570317 7.480981 6.432158 4.160632 3.858169 3.265276 2.682171 0.000000 4.826144 6.956223 6.420121 6.052892 3.982711 5.127163 7.694384 7.620865 3.307251 2.168149 2.771002 1.107698 7.818296 6.668900 5.976407 3.512289 5.051577 8.381071 7.089768 8.401756 8.329598 8.265308 7.466448 4.197650 3.799928 2.596803 3.089924 1.776620 0.000000 3.835123 5.630335 5.009022 4.804100 2.769603 3.742824 6.615729 6.167522 2.744819 2.202576 3.523187 1.102173 6.375034 5.581880 4.546301 2.009898 3.686242 7.338410 6.221536 7.296048 6.995442 6.690935 6.037427 3.834992 4.370155 3.822916 3.860389 1.785382 1.787484 0.000000 C11H18O 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 0 148.1171 AuxInfo=1/0/N:11,12,8,7,9,6,4,10,3,2,5,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3/rA:30OCC3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s3s5;s2;s3;s5;s9;s10;s10;s2;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6626169 0.4636431 0.4323461 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= 5886 NPrTT= 29226 LenC2= 5533 LenP2D= 18717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.80D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.181351958997 -504.274841346570 -0.093489387573 -504.451172094956 -0.176330748386 -504.453727057386 -0.002554962430 -504.459908691351 -0.006181633966 -504.460061962407 -0.000153271056 -504.460090303697 -0.000028341290 -504.460092997944 -0.000002694247 -504.460076185074 0.000016812870 -504.460076169338 0.000000015736 -504.460076356963 -0.000000187624 -504.460076426228 -0.000000069265 -504.460076435753 -0.000000009525 -504.460076436274 -0.000000000521 -504.460076436307 -0.000000000033 -504.460076436317 -0.000000000011 -504.460076436 16 5.017448624001e+02 -2.592338792920e+03 8.763995611335e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931978. 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= 12246 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= 5.44D-15 1.08D-09 XBig12= 2.56D+02 1.06D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.44D-15 1.08D-09 XBig12= 6.67D+01 1.83D+00. 90 vectors produced by pass 2 Test12= 5.44D-15 1.08D-09 XBig12= 1.24D-01 3.22D-02. 90 vectors produced by pass 3 Test12= 5.44D-15 1.08D-09 XBig12= 1.68D-05 5.05D-04. 39 vectors produced by pass 4 Test12= 5.44D-15 1.08D-09 XBig12= 1.76D-09 4.15D-06. 3 vectors produced by pass 5 Test12= 5.44D-15 1.08D-09 XBig12= 4.34D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.312 4.593 102.651 -4.798 -0.735 98.696 284.262 13.619 161.905 -14.361 -3.298 157.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1259.800S 2017-07-29T19:59:30.000+02:00 -18.74855 -9.94425 -9.93080 -9.90783 -9.90495 -9.90348 -9.88935 -9.88811 -9.88747 -9.88514 -9.88434 -9.87844 -0.91920 -0.73979 -0.73386 -0.69409 -0.65109 -0.62068 -0.61655 -0.59704 -0.54396 -0.54213 -0.46488 -0.44255 -0.42817 -0.42421 -0.40719 -0.40292 -0.37903 -0.37014 -0.36939 -0.35825 -0.35062 -0.33771 -0.33598 -0.33021 -0.32288 -0.31372 -0.30743 -0.30587 -0.29229 -0.28049 -0.24616 -0.21246 -0.19780 -0.19012 -0.01999 0.00168 0.07394 0.08750 0.09675 0.10181 0.11063 0.11504 0.11794 0.13018 0.13317 0.13481 0.14369 0.15349 0.15362 0.15831 0.16785 0.17735 0.17939 0.18446 0.18686 0.18909 0.20152 0.20564 0.21240 0.22409 0.22624 0.23362 0.23777 0.24492 0.25091 0.26446 0.27958 0.29215 0.29410 0.30033 0.31859 0.32170 0.33374 0.34361 0.34420 0.36217 0.36327 0.37565 0.38542 0.39684 0.40542 0.41217 0.42444 0.44199 0.45691 0.46675 0.48652 0.49685 0.50761 0.50859 0.53802 0.54281 0.56124 0.58618 0.59792 0.61562 0.66826 0.69183 0.72368 0.77705 0.83585 0.85480 0.87566 0.89402 0.90867 0.93659 0.94707 0.95268 0.96634 1.00428 1.02202 1.03728 1.05409 1.06567 1.07474 1.09218 1.10005 1.11472 1.11976 1.13250 1.15409 1.15979 1.18719 1.20885 1.23213 1.29611 1.31943 1.33204 1.39208 1.39310 1.41038 1.80693 22.37755 22.44391 22.55980 22.59974 22.60837 22.62701 22.64436 22.65852 22.68577 22.74239 22.75819 41.57224 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.267737 -0.158649 0.441613 -0.360800 -0.118908 -0.430200 -0.712970 -0.820889 -0.314072 0.368091 -0.784648 -0.792306 0.190400 0.214381 0.188103 0.196963 0.240364 0.212613 0.242004 0.209314 0.223397 0.220700 0.228840 0.249043 0.232277 0.219329 0.213835 0.221716 0.220949 0.227246 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.267737 0.031752 0.441613 0.041684 0.078055 -0.189836 -0.049038 -0.147952 -0.065029 0.368091 -0.119207 -0.122395 0.00000 -1.71954452e-01 5.90226545e-01 -2.54016293e-01 1.75311557e+02 4.59317089e+00 1.02650530e+02 -4.79828844e+00 -7.35310373e-01 9.86960311e+01 -19.3997 -8.8730 -0.0003 -0.0002 0.0006 4.7694 23.4581 43.9353 75.8360 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 21.9587 43.6860 75.7776 112.1133 122.8828 163.8971 175.7981 203.7286 212.1547 237.0418 246.4062 296.1499 315.8450 361.2296 398.8666 418.8139 434.1748 473.4202 501.3557 576.2349 606.2904 700.5513 761.3519 807.9758 823.0591 846.8521 873.0454 887.8947 946.0518 948.5444 961.4022 990.9797 995.0855 1022.0605 1031.0562 1045.5921 1081.8497 1084.9323 1109.7855 1112.8223 1147.4777 1169.5654 1197.0110 1231.2307 1256.4708 1269.7394 1291.1667 1300.2839 1335.2996 1352.6835 1366.3043 1384.9375 1388.3229 1393.0153 1399.3245 1454.9226 1457.0060 1459.4196 1463.9554 1469.8130 1471.7697 1472.8353 1475.2100 1480.4952 1681.9144 1694.7085 2917.5891 2938.6474 2957.0170 2959.7217 2960.3998 2966.0684 2979.9291 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