Gaussian 09 GINC-KIMIK2031 CBGUSER 000253228 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,3,4,7,6,9,10,5,8,2,1/E:(2,3)/CRV:6.3,7.2,8.3,9.3,11.1/rA:27O1CCCC3CCC3C3C2CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s1s2;s6;s5s9;s7;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-840.inp" -scrdir="/scratch/" chk=000253228.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 000253228 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 16 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 15.9949146 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 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 9 9 11 11 11 8 3 4 5 8 12 13 14 15 16 17 10 18 7 9 19 20 11 21 22 23 10 24 25 26 27 1.209 1.5326 1.5376 1.5142 1.5454 1.0965 1.0939 1.0998 1.0963 1.0954 1.0977 1.304 1.0934 1.5368 1.5013 1.1087 1.1105 1.526 1.1078 1.1082 1.1015 1.3049 1.0937 1.096 1.0961 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 12 12 13 2 2 2 15 15 16 2 2 10 7 7 7 9 9 19 6 6 6 11 11 21 1 1 2 6 6 10 7 7 7 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 11 11 11 11 11 11 4 5 8 5 8 8 12 13 14 13 14 14 15 16 17 16 17 17 10 18 18 9 19 20 19 20 20 11 21 22 21 22 22 2 23 23 10 24 24 25 26 27 26 27 27 111.1716 109.1348 109.9034 109.8461 105.904 110.8574 111.3866 111.8975 110.6826 107.7526 106.8402 108.0702 111.206 111.9441 111.2218 107.2791 106.9064 108.0481 124.5498 114.594 120.8356 111.0623 109.8838 110.0763 111.177 109.0211 105.4688 111.5738 109.9509 109.6726 109.8205 109.9006 105.7581 122.7055 121.8464 115.4302 123.2955 115.7554 120.9489 111.7407 111.7487 111.0842 107.4136 107.3309 107.2802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 5 5 10 10 9 9 23 23 -1 -2 180.4236 estimate D2E/DX2|estimate D2E/DX2 180.2563 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 4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 4 4 8 8 3 3 4 4 5 5 2 2 18 18 9 9 9 19 19 19 20 20 20 7 7 19 19 20 20 6 6 6 21 21 21 22 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 10 18 10 18 10 18 1 23 1 23 1 23 6 24 6 24 11 21 22 11 21 22 11 21 22 10 24 10 24 10 24 25 26 27 25 26 27 25 26 27 174.6158 53.93 -66.6721 53.301 -67.3848 172.0131 -68.4633 170.8508 50.2487 -57.8968 -177.884 61.1344 63.0008 -56.9865 -177.968 -177.235 62.7777 -58.2038 -102.8248 75.528 135.0581 -46.5891 18.3607 -163.2865 -26.9747 154.5398 93.1947 -85.2908 -147.7059 33.8085 -91.6524 88.8633 90.0737 -89.4106 -179.749 58.1491 -57.7381 -56.3175 -178.4193 65.6934 59.4141 -62.6877 -178.575 124.2302 -55.9674 1.5427 -178.6549 -114.313 65.4894 -60.1377 60.2574 -179.9697 62.0393 -177.5657 -57.7927 177.983 -61.622 58.151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4525 LenP2D= 15424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.67D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00268 0.00278 0.00302 0.00422 0.00555 0.00637 0.01506 0.01664 0.02097 0.03544 0.03633 0.03969 0.04186 0.04789 0.04967 0.05056 0.05299 0.05409 0.05523 0.05564 0.05566 0.05596 0.05621 0.05778 0.06264 0.08310 0.09401 0.12149 0.12800 0.13994 0.15051 0.15391 0.15801 0.15981 0.15996 0.16000 0.16003 0.16005 0.16010 0.16026 0.16063 0.16258 0.16390 0.20744 0.21719 0.21991 0.22105 0.22762 0.25610 0.28127 0.28848 0.29171 0.30157 0.31021 0.32546 0.32677 0.32773 0.32833 0.33234 0.33512 0.33686 0.33946 0.34046 0.34092 0.34123 0.34160 0.34187 0.34331 0.34385 0.34430 0.34638 0.65861 0.67290 0.84488 RFO step: Lambda=-1.39750981D-07. 1 2 3 0.00168836 0.00000169 0.00000000 0.00000081 0.00000020 0.00000020 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 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 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 2.36480 2.92446 2.95296 2.90727 2.90339 2.08412 2.08805 2.08736 2.08915 2.08932 2.08746 2.51913 2.08163 2.93289 2.87909 2.09025 2.09832 2.91696 2.09515 2.09269 2.12104 2.51663 2.08312 2.09094 2.09051 2.08848 1.93266 1.93440 1.94351 1.89594 1.85445 1.90049 1.93082 1.92636 1.92987 1.89418 1.88211 1.89941 1.91237 1.94732 1.93462 1.88357 1.88788 1.89640 2.18156 2.01132 2.09010 1.96122 1.91806 1.89507 1.91915 1.90245 1.86517 1.95971 1.90547 1.90389 1.91491 1.92092 1.85596 2.19039 2.11211 1.98020 2.18941 2.02285 2.07078 1.93897 1.93876 1.94159 1.87935 1.88214 1.88035 3.12667 3.13876 -3.11233 1.07417 -1.02844 1.06547 -1.03122 -3.13383 -1.05302 3.13347 1.03087 -1.08893 3.10938 0.99334 1.03917 -1.04570 3.12144 3.08138 0.99650 -1.11954 -1.71930 1.40006 2.43684 -0.72699 0.42432 -2.73951 -0.13635 3.03846 1.96954 -1.13884 -2.27448 0.90033 -1.56941 1.54469 1.59125 -1.57783 3.09797 0.97033 -1.05104 -1.04218 3.11336 1.09199 0.99223 -1.13541 3.12640 2.09980 -1.02340 -0.04262 3.11736 -2.08190 1.07808 -1.04118 1.05040 -3.13818 1.08108 -3.11052 -1.01592 3.11752 -1.07408 1.02052 0.00018 0.00004 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00005 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 -0.00007 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 0.00006 0.00004 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00006 -0.00003 -0.00002 0.00009 -0.00001 -0.00002 -0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00003 0.00005 0.00004 -0.00002 -0.00007 -0.00002 0.00002 0.00005 0.00004 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00005 0.00003 -0.00001 -0.00004 -0.00003 0.00002 0.00004 0.00007 -0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00008 -0.00012 0.00005 0.00002 0.00004 -0.00006 -0.00002 0.00000 0.00007 -0.00003 -0.00001 -0.00001 -0.00032 -0.00029 0.00011 0.00013 0.00015 0.00016 0.00019 0.00020 0.00013 0.00016 0.00017 -0.00036 -0.00036 -0.00035 -0.00040 -0.00040 -0.00039 -0.00034 -0.00033 -0.00033 0.00032 -0.00006 0.00037 -0.00001 0.00030 -0.00008 0.00083 0.00064 0.00081 0.00062 0.00083 0.00063 -0.00008 0.00001 0.00035 0.00043 -0.00005 -0.00010 -0.00005 -0.00008 -0.00012 -0.00008 -0.00006 -0.00011 -0.00006 -0.00011 -0.00045 -0.00010 -0.00043 -0.00013 -0.00047 0.00003 -0.00002 0.00001 0.00004 -0.00001 0.00002 0.00004 -0.00001 0.00002 0.00019 0.00018 -0.00014 0.00010 0.00002 -0.00008 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00011 0.00014 -0.00006 -0.00006 0.00007 -0.00003 -0.00002 -0.00017 0.00005 -0.00005 -0.00003 -0.00003 -0.00001 0.00010 -0.00014 -0.00021 0.00001 0.00032 -0.00007 -0.00001 -0.00008 -0.00009 0.00005 0.00013 0.00000 0.00014 0.00008 0.00012 -0.00009 -0.00012 -0.00014 0.00017 -0.00024 0.00005 -0.00007 -0.00001 -0.00001 -0.00011 0.00006 0.00014 0.00011 -0.00002 -0.00002 0.00000 -0.00008 0.00002 -0.00011 -0.00019 0.00031 -0.00009 0.00018 -0.00010 0.00002 -0.00005 0.00004 -0.00002 -0.00002 0.00002 -0.00011 0.00215 -0.00027 -0.00027 -0.00016 -0.00026 -0.00026 -0.00015 0.00006 0.00006 0.00017 -0.00046 -0.00048 -0.00044 -0.00055 -0.00058 -0.00054 -0.00046 -0.00049 -0.00045 0.00061 -0.00022 0.00056 -0.00026 0.00022 -0.00061 0.00012 -0.00014 0.00033 0.00007 0.00047 0.00022 0.00040 -0.00027 0.00017 -0.00049 0.00006 0.00000 0.00001 -0.00013 -0.00019 -0.00018 0.00003 -0.00003 -0.00002 -0.00258 -0.00126 -0.00245 -0.00113 -0.00259 -0.00128 -0.00003 -0.00006 -0.00005 0.00002 -0.00002 0.00000 -0.00001 -0.00005 -0.00003 0.00026 0.00017 -0.00008 0.00014 0.00003 -0.00011 -0.00003 -0.00007 -0.00001 -0.00003 -0.00001 -0.00005 0.00002 0.00015 0.00020 -0.00009 -0.00008 0.00016 -0.00004 -0.00004 -0.00021 0.00006 -0.00005 -0.00005 -0.00005 -0.00001 0.00008 -0.00014 -0.00024 -0.00002 0.00036 -0.00002 -0.00002 -0.00015 -0.00011 0.00007 0.00018 0.00004 0.00015 0.00010 0.00015 -0.00011 -0.00013 -0.00016 0.00021 -0.00023 0.00000 -0.00004 -0.00002 -0.00005 -0.00014 0.00008 0.00018 0.00018 -0.00007 -0.00006 0.00002 -0.00010 0.00001 -0.00003 -0.00031 0.00036 -0.00007 0.00022 -0.00016 0.00000 -0.00005 0.00011 -0.00005 -0.00003 0.00001 -0.00043 0.00186 -0.00016 -0.00013 -0.00002 -0.00009 -0.00007 0.00005 0.00020 0.00022 0.00034 -0.00082 -0.00084 -0.00080 -0.00096 -0.00098 -0.00093 -0.00080 -0.00082 -0.00078 0.00093 -0.00028 0.00093 -0.00028 0.00052 -0.00068 0.00095 0.00050 0.00114 0.00069 0.00130 0.00085 0.00032 -0.00026 0.00052 -0.00006 0.00001 -0.00010 -0.00004 -0.00021 -0.00031 -0.00026 -0.00003 -0.00014 -0.00008 -0.00270 -0.00171 -0.00254 -0.00156 -0.00273 -0.00175 0.00000 -0.00009 -0.00003 0.00006 -0.00003 0.00002 0.00003 -0.00006 -0.00001 2.36507 2.92463 2.95288 2.90742 2.90341 2.08401 2.08802 2.08730 2.08913 2.08929 2.08745 2.51908 2.08165 2.93304 2.87929 2.09016 2.09825 2.91712 2.09511 2.09265 2.12083 2.51670 2.08307 2.09089 2.09046 2.08847 1.93274 1.93426 1.94328 1.89592 1.85481 1.90046 1.93080 1.92621 1.92976 1.89425 1.88229 1.89945 1.91252 1.94741 1.93477 1.88346 1.88775 1.89624 2.18176 2.01109 2.09010 1.96118 1.91804 1.89502 1.91901 1.90252 1.86535 1.95990 1.90541 1.90383 1.91493 1.92082 1.85597 2.19036 2.11180 1.98056 2.18934 2.02307 2.07062 1.93897 1.93871 1.94170 1.87930 1.88211 1.88036 3.12625 3.14061 -3.11248 1.07404 -1.02846 1.06537 -1.03129 -3.13378 -1.05282 3.13369 1.03120 -1.08975 3.10854 0.99254 1.03821 -1.04668 3.12051 3.08058 0.99568 -1.12032 -1.71837 1.39978 2.43777 -0.72726 0.42484 -2.74019 -0.13540 3.03896 1.97068 -1.13814 -2.27319 0.90118 -1.56909 1.54444 1.59177 -1.57790 3.09798 0.97023 -1.05108 -1.04239 3.11305 1.09173 0.99220 -1.13555 3.12632 2.09711 -1.02512 -0.04516 3.11580 -2.08463 1.07633 -1.04118 1.05032 -3.13821 1.08114 -3.11055 -1.01590 3.11756 -1.07414 1.02052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000023 0.006186 0.001689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.770770e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 9 9 11 11 11 8 3 4 5 8 12 13 14 15 16 17 10 18 7 9 19 20 11 21 22 23 10 24 25 26 27 1.2514 1.5476 1.5626 1.5385 1.5364 1.1029 1.1049 1.1046 1.1055 1.1056 1.1046 1.3331 1.1016 1.552 1.5236 1.1061 1.1104 1.5436 1.1087 1.1074 1.1224 1.3317 1.1023 1.1065 1.1063 1.1052 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 3 4 4 5 2 2 2 12 12 13 2 2 2 15 15 16 2 2 10 7 7 7 9 9 19 6 6 6 11 11 21 1 1 2 6 6 10 7 7 7 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 11 11 11 11 11 11 4 5 8 5 8 8 12 13 14 13 14 14 15 16 17 16 17 17 10 18 18 9 19 20 19 20 20 11 21 22 21 22 22 2 23 23 10 24 24 25 26 27 26 27 27 110.7334 110.8329 111.3551 108.6292 106.2521 108.89 110.6278 110.3721 110.5732 108.5286 107.8368 108.8282 109.5709 111.5731 110.8454 107.9208 108.1678 108.6559 124.9939 115.2402 119.7538 112.3696 109.8967 108.5794 109.9591 109.0021 106.8664 112.2833 109.1756 109.085 109.7161 110.0609 106.3385 125.5002 121.0149 113.4573 125.4442 115.9008 118.6469 111.0946 111.0829 111.2451 107.6788 107.8385 107.7361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 5 10 9 23 -1 179.145 -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 4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 4 4 8 8 3 3 4 4 5 5 2 2 18 18 9 9 9 19 19 19 20 20 20 7 7 19 19 20 20 6 6 6 21 21 21 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 10 18 10 18 10 18 1 23 1 23 1 23 6 24 6 24 11 21 22 11 21 22 11 21 22 10 24 10 24 10 24 25 26 27 25 26 27 25 26 -178.3231 61.5455 -58.9251 61.0467 -59.0848 -179.5553 -60.3337 179.5349 59.0643 -62.3912 178.1543 56.9142 59.5401 -59.9145 178.8455 176.55 57.0954 -64.1446 -98.5085 80.2173 139.6209 -41.6533 24.3118 -156.9624 -7.8123 174.091 112.8462 -65.2505 -130.3184 51.5849 -89.9206 88.5044 91.1718 -90.4031 177.5007 55.5957 -60.2201 -59.7126 178.3824 62.5666 56.8505 -65.0544 179.1297 120.3097 -58.6367 -2.4419 178.6117 -119.284 61.7696 -59.6552 60.1837 -179.8045 61.9414 -178.2196 -58.2078 178.6209 -61.5401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,3,4,7,6,9,10,5,8,2,1/E:(2,3)/CRV:6.3,7.2,8.3,9.3,11.1/rA:27O1CCCC3CCC3C3C2CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s1s2;s6;s5s9;s7;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422518 0.000000 2.810470 1.532604 0.000000 3.202079 1.537628 2.532863 0.000000 3.600734 1.514160 2.482521 2.497563 0.000000 5.322054 4.655483 5.734514 5.555056 3.654963 0.000000 5.432502 5.438978 6.440200 6.424152 4.744026 1.536819 0.000000 1.208950 1.545353 2.519837 2.460628 2.519329 4.370874 4.739141 0.000000 4.600012 3.688848 4.511340 4.846915 2.608913 1.501328 2.504832 3.664299 0.000000 3.914027 2.496553 3.396536 3.626168 1.304036 2.471368 3.560749 2.856013 1.304901 0.000000 6.560839 6.641048 7.780093 7.422333 5.959985 2.532840 1.526036 5.874838 3.861294 4.848304 0.000000 3.055992 2.185619 1.096537 3.493227 2.691127 5.505806 6.112319 2.847650 4.151535 3.243109 7.547435 0.000000 3.856612 2.189954 1.093870 2.757147 2.810387 6.337951 7.212852 3.483943 5.078457 3.889906 8.542903 1.769293 0.000000 2.522236 2.179271 1.099843 2.842309 3.444439 6.507099 7.046836 2.691935 5.360327 4.308852 8.353407 1.763752 1.775544 0.000000 4.169055 2.187623 2.779070 1.096303 2.783026 6.127344 7.158643 3.441860 5.335453 4.049520 8.175184 3.768910 2.552708 3.206114 0.000000 3.624128 2.196150 3.497072 1.095401 2.746018 5.197581 6.087344 2.734712 4.776694 3.669561 6.903867 4.349198 3.772217 3.847328 1.764986 0.000000 3.028587 2.188846 2.805367 1.097658 3.462057 6.388961 7.092847 2.686155 5.698853 4.528204 8.068313 3.832935 3.100330 2.673271 1.762564 1.774764 0.000000 4.541226 2.205938 2.911033 2.703716 1.093370 4.286866 5.553551 3.488739 3.302292 2.087492 6.694968 3.230640 2.817219 3.927626 2.549995 2.951807 3.751310 0.000000 5.190311 4.428755 5.714894 5.048809 3.525598 1.108704 2.179464 4.153607 2.164680 2.618956 2.754192 5.698244 6.290424 6.446527 5.640796 4.507684 5.878655 4.098303 0.000000 6.382446 5.499379 6.528450 6.349234 4.310353 1.110505 2.183282 5.394972 2.138684 3.144692 2.782385 6.264801 7.015776 7.383684 6.794550 5.964829 7.259238 4.734047 1.766130 0.000000 5.899515 5.958307 6.755084 7.106660 5.217575 2.179660 1.107818 5.306960 2.744340 3.958104 2.168525 6.255184 7.521162 7.377265 7.800436 6.896867 7.777233 6.017036 3.097551 2.539151 0.000000 4.545646 4.953676 5.932207 5.948496 4.560946 2.176369 1.108194 4.003739 2.736923 3.524805 2.169832 5.643119 6.811322 6.398237 6.794406 5.666877 6.481426 5.505194 2.551574 3.098720 1.766966 0.000000 2.019963 2.250204 3.479534 2.981116 2.682013 3.565449 3.864221 1.101530 3.197938 2.642536 4.873010 3.708688 4.374066 3.778765 3.973855 2.849144 3.361276 3.681502 3.239692 4.627369 4.576316 3.137953 0.000000 5.052006 4.320405 4.834730 5.635074 3.307353 2.208397 2.800167 4.287016 1.093658 2.089667 4.233417 4.237278 5.393760 5.672523 6.082895 5.705155 6.440971 3.955416 3.118598 2.585141 2.586334 3.086575 3.966439 0.000000 7.465890 7.294383 8.422091 8.068654 6.427838 2.804552 2.183829 6.696701 4.195615 5.268919 1.096023 8.158237 9.101807 9.087492 8.726784 7.529717 8.803406 7.039758 3.110092 2.600429 2.540250 3.094372 5.716317 4.486429 0.000000 6.450508 6.502796 7.780294 7.073627 5.911280 2.805631 2.183959 5.721311 4.193801 4.955333 1.096062 7.701176 8.527861 8.314515 7.844805 6.426235 7.685833 6.612277 2.571961 3.153266 3.093311 2.539109 4.647404 4.794314 1.766818 0.000000 6.922550 7.333767 8.406484 8.158957 6.789462 3.491557 2.175929 6.399312 4.673556 5.679012 1.096399 8.123570 9.243599 8.888142 8.980808 7.674455 8.712651 7.600411 3.768273 3.789750 2.503638 2.507312 5.421459 4.907936 1.766152 1.765608 0.000000 1.8883720 0.4681775 0.4282941 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13248 0.85918 0.97914 0.83542 1.07212 1.08615 1.23530 0.35956 0.20855 0.38744 1.17433 0.81396 0.73573 0.48727 0.86514 0.87455 0.86276 -0.01647 -0.02458 0.00578 1.17422 0.81428 0.72604 0.69663 0.93114 0.89366 0.89764 0.25270 0.16198 0.17973 1.17423 0.81427 0.72616 0.70294 0.87713 0.91537 0.92891 0.16089 0.20711 0.22823 1.17431 0.81405 0.74068 0.48568 0.91480 0.86678 0.86597 0.06321 0.18955 0.22008 1.17429 0.81420 0.72971 0.63022 0.90926 0.88380 0.87683 0.17672 0.13522 0.09119 1.17430 0.81430 0.72706 0.59426 0.89859 0.88500 0.87518 0.14765 0.13387 0.09228 1.17466 0.81381 0.80330 0.48053 0.75578 0.85554 0.87162 0.16275 0.07546 0.14794 1.17432 0.81408 0.74273 0.49578 0.92456 0.85225 0.86382 0.09939 0.17939 0.14131 1.17459 0.81370 0.77486 0.31225 0.97940 0.77757 0.78350 -0.08855 0.19143 0.18611 1.17422 0.81435 0.72627 0.67504 0.91523 0.90617 0.89945 0.21266 0.19635 0.18236 0.51292 0.25171 0.51465 0.27528 0.50903 0.24492 0.51296 0.26154 0.51379 0.25743 0.51221 0.24794 0.51132 0.24925 0.51178 0.27774 0.51041 0.28365 0.51474 0.28498 0.51323 0.27381 0.51797 0.29508 0.51158 0.24926 0.51455 0.27285 0.51486 0.26993 0.51470 0.26186 0.5826 2.4544 -0.8293 2.6554 -61.6495 -78.0068 -68.5593 -3.7830 3.0352 4.1848 7.7557 -8.6016 0.8459 -3.7830 3.0352 4.1848 -52.8539 137.4947 20.6763 -5.5019 37.4602 -0.5540 -22.4199 38.4852 -6.1629 -4.1267 -2349.8472 -839.5633 -757.6884 -329.0300 -352.2141 -372.8493 -50.8563 -339.6544 -91.9520 -536.7370 -518.9576 -259.7606 -28.8720 -103.4696 -127.0203 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 0 136.1064 AuxInfo=1/0/N:11,3,4,7,6,9,10,5,8,2,1/E:(2,3)/CRV:6.3,7.2,8.3,9.3,11.1/rA:27O1CCCC3CCC3C3C2CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s1s2;s6;s5s9;s7;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.481843 0.000000 2.862811 1.547558 0.000000 3.430396 1.562638 2.559102 0.000000 3.563685 1.538463 2.540724 2.518853 0.000000 5.112593 4.760713 5.814321 5.728259 3.756193 0.000000 5.125241 5.500708 6.456776 6.563116 4.820948 1.552017 0.000000 1.251400 1.536406 2.546985 2.479154 2.501583 4.397123 4.738542 0.000000 4.410314 3.758176 4.565301 4.954164 2.664734 1.523551 2.555345 3.701163 0.000000 3.790442 2.548772 3.448708 3.701478 1.333065 2.539293 3.625000 2.873051 1.331745 0.000000 6.328509 6.770704 7.856820 7.650724 6.092340 2.570648 1.543587 5.927907 3.927963 4.953451 0.000000 2.871207 2.194043 1.102871 3.523261 2.803999 5.552637 6.062790 2.806912 4.206951 3.319914 7.540907 0.000000 3.955172 2.192346 1.104948 2.818419 2.785178 6.347007 7.169906 3.506177 5.027067 3.839419 8.572761 1.792131 0.000000 2.765807 2.194636 1.104585 2.799962 3.503623 6.640486 7.134062 2.796699 5.480554 4.406614 8.494559 1.784020 1.796889 0.000000 4.393538 2.195767 2.817261 1.105529 2.747455 6.248816 7.253401 3.451315 5.374512 4.056554 8.364250 3.830852 2.625487 3.172066 0.000000 3.794959 2.221426 3.530158 1.105621 2.781059 5.407953 6.265000 2.709424 4.913171 3.768081 7.178347 4.383705 3.840665 3.812408 1.787959 0.000000 3.378138 2.211458 2.792339 1.104635 3.491283 6.582955 7.254388 2.757690 5.824961 4.618811 8.327729 3.805009 3.147832 2.578595 1.789960 1.795542 0.000000 4.557832 2.241778 3.023456 2.695824 1.101553 4.392323 5.641062 3.471267 3.356002 2.109024 6.834883 3.439478 2.858932 3.998119 2.479825 2.946160 3.749322 0.000000 5.046398 4.550994 5.819039 5.250132 3.622954 1.106112 2.191054 4.176806 2.166838 2.674181 2.818226 5.762086 6.344482 6.590580 5.795718 4.745949 6.108874 4.188879 0.000000 6.185803 5.638790 6.644522 6.562898 4.452419 1.110384 2.177127 5.437282 2.157736 3.233478 2.776580 6.358593 7.059195 7.542706 6.961590 6.222213 7.486342 4.896254 1.780209 0.000000 5.501503 5.958795 6.696742 7.183262 5.251450 2.183663 1.108706 5.262451 2.764862 3.982229 2.183253 6.133002 7.390039 7.397699 7.830030 7.021979 7.866204 6.074571 3.100321 2.535248 0.000000 4.220211 4.982528 5.924532 6.042129 4.606096 2.181522 1.107405 3.985406 2.799165 3.577474 2.186710 5.560221 6.755871 6.469843 6.849372 5.782115 6.604170 5.553930 2.533897 3.090162 1.773797 0.000000 2.067185 2.234558 3.546225 2.806482 2.733712 3.845763 4.184749 1.122408 3.527208 2.870031 5.184158 3.821092 4.396820 3.862520 3.801770 2.570607 3.217212 3.654873 3.414214 4.899249 4.905236 3.452332 0.000000 4.837231 4.363081 4.847907 5.710839 3.338942 2.236872 2.880899 4.340155 1.102340 2.096732 4.310498 4.259622 5.273644 5.773734 6.079629 5.818654 6.533405 3.988924 3.130893 2.588725 2.641513 3.203643 4.360827 0.000000 7.234248 7.432120 8.503297 8.314102 6.565625 2.834200 2.199174 6.751437 4.237148 5.364425 1.106480 8.163846 9.127418 9.229186 8.930172 7.832714 9.076669 7.191717 3.181735 2.584044 2.550410 3.112078 6.026407 4.519623 0.000000 6.310417 6.675017 7.910478 7.349622 6.064988 2.838097 2.198855 5.808217 4.265465 5.075592 1.106252 7.744505 8.624482 8.502939 8.084774 6.741586 8.005127 6.762231 2.635509 3.139618 3.109690 2.552055 4.912109 4.876634 1.786485 0.000000 6.647791 7.437087 8.446377 8.362156 6.906796 3.534952 2.200089 6.437513 4.747754 5.779452 1.105176 8.066322 9.241059 8.998896 9.148424 7.923533 8.946253 7.728138 3.832662 3.794176 2.528062 2.534377 5.739304 5.001258 1.787433 1.786085 0.000000 1.8572094 0.4609351 0.4218869 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= 139 139 139 139 139 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4517 LenP2D= 15342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.69D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.876735121529 -464.982762909794 -0.106027788265 -465.101401848866 -0.118638939071 -464.532294972260 0.569106876605 -465.108116714469 -0.575821742208 -465.169862719815 -0.061746005346 -465.170341363397 -0.000478643582 -465.170407605692 -0.000066242296 -465.170414118907 -0.000006513215 -465.170406791361 0.000007327547 -465.170406672925 0.000000118436 -465.170406921506 -0.000000248581 -465.170406930272 -0.000000008766 -465.170406939180 -0.000000008908 -465.170406939822 -0.000000000642 -465.170406939826 -0.000000000004 -465.170406939834 -0.000000000008 -465.170406940 17 4.632774071984e+02 -2.251173703895e+03 7.379120916001e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.29197887e-01 9.65638043e-01 -3.26289863e-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 8 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 -0.013448370 -0.061021126 0.024475049 0.004609948 -0.002609833 0.002208929 -0.003723296 -0.009553595 -0.000261822 -0.007985680 0.001845708 0.003295969 -0.025652731 0.002703854 -0.003671075 0.003035288 0.007315146 0.003897762 0.001602177 -0.002899414 0.001377731 0.006594082 0.047135312 -0.029136696 0.020484546 0.002544970 0.001881112 0.002419270 -0.001364425 -0.006680477 0.004027113 -0.001361313 0.004900100 0.004803692 -0.001134535 -0.001107183 -0.003205023 0.004656866 -0.005119687 -0.002669987 -0.001661733 0.002176356 -0.000920906 0.002536101 -0.006402402 0.002065692 0.004607528 0.004589559 -0.002756832 -0.003715940 0.002392140 -0.000878607 0.004104483 -0.003794087 -0.000429695 -0.002211893 -0.001065539 0.002521245 -0.000990637 0.001117384 0.000249892 0.000178963 -0.001243240 -0.000983712 0.000611440 -0.000555296 0.006192371 0.009559184 0.006279843 0.002118286 -0.003647045 -0.003151087 0.003810702 0.004449474 -0.003514533 -0.005279682 0.002980185 0.002822609 0.003400219 -0.003057726 0.004288583 0.061021126 0.010957571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -465.178957045609 -465.178995253358 -0.000038207749 -465.178993463430 0.000001789928 -465.178995663832 -0.000002200401 -465.178995695444 -0.000000031612 -465.178995710762 -0.000000015319 -465.178995712608 -0.000000001846 -465.178995712645 -0.000000000037 -465.178995712634 0.000000000011 -465.178995713 9 4.626400297249e+02 -2.236687309380e+03 7.310764288213e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -18.766830 -9.985039 -9.934167 -9.918986 -9.918236 -9.916532 -9.903906 -9.901833 -9.895477 -9.885811 -9.884127 -0.958599 -0.761707 -0.731879 -0.692001 -0.647917 -0.625608 -0.593862 -0.578140 -0.526529 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0.201357 0.198680 0.217846 0.168148 0.229300 0.208256 0.211763 0.221642 0.00000 -1.42002834e-02 1.03739778e+00 -3.30808514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0361 2.6368 -0.8408 2.7679 -59.5764 -78.8714 -68.5895 -1.8489 2.4296 4.2942 9.4361 -9.8590 0.4229 -1.8489 2.4296 4.2942 -58.2978 136.8222 21.7815 -13.0019 31.5638 1.0723 -23.9410 37.9223 -5.3109 -1.9924 -2403.4275 -848.2810 -768.7216 -308.3091 -372.9493 -349.7696 -50.1230 -358.2738 -88.8853 -532.2130 -528.7335 -262.3871 -33.2536 -115.0195 -124.4046 0 -465.1789957 4.644E-9 4.193E-5 7.0154806,-7.3299199,0.3144393,-1.3746339,1.8063292,3.1926308 C01 [X(C10H16O1)] -0.0142003 1.0373978 -0.3308085 @ 0.000023046 -0.000164735 0.000057209 -0.000050443 0.000069394 0.000047832 0.000014515 -0.000095587 -0.000036867 0.000037292 -0.000017630 -0.000030566 0.000058082 0.000006300 0.000044810 -0.000009356 0.000067404 0.000010564 -0.000001656 -0.000020146 -0.000005368 -0.000007215 0.000227257 -0.000036576 0.000031035 0.000006136 -0.000012710 -0.000046294 -0.000051868 -0.000067783 0.000023084 0.000005684 0.000034006 -0.000021472 0.000022399 0.000005274 0.000002705 0.000004376 0.000016032 0.000009291 0.000022255 0.000002729 -0.000009497 0.000006083 0.000017993 -0.000016649 -0.000005472 0.000000104 -0.000009956 0.000014544 0.000001294 -0.000011425 -0.000006919 -0.000004710 0.000009595 -0.000014423 -0.000020583 0.000004323 -0.000024690 0.000011245 -0.000009486 0.000006371 0.000000990 0.000006073 0.000011344 -0.000001816 -0.000005116 -0.000075202 -0.000016985 -0.000027265 0.000011688 -0.000009451 -0.000009525 -0.000008790 0.000005901 0.000011338 -0.000006457 -0.000012809 0.000004976 0.000010685 0.000000238 136.1064 AuxInfo=1/0/N:11,3,4,7,6,9,10,5,8,2,1/E:(2,3)/CRV:6.3,7.2,8.3,9.3,11.1/rA:27O1CCCC3CCC3C3C2CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s1s2;s6;s5s9;s7;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000253228 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,3,4,7,6,9,10,5,8,2,1/E:(2,3)/CRV:6.3,7.2,8.3,9.3,11.1/rA:27O1CCCC3CCC3C3C2CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s1s2;s6;s5s9;s7;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31587.inp" -scrdir="/scratch/" chk=000253228-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 000253228 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 16 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 15.9949146 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 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 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| 0.000253 0.000078 0.070715 0.026920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.795067e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 577.7918594010 142 328 142 42 42 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 27 27 27 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 0 136.1064 AuxInfo=1/0/N:11,3,4,7,6,9,10,5,8,2,1/E:(2,3)/CRV:6.3,7.2,8.3,9.3,11.1/rA:27O1CCCC3CCC3C3C2CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s1s2;s6;s5s9;s7;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.481843 0.000000 2.862811 1.547559 0.000000 3.430396 1.562638 2.559102 0.000000 3.563686 1.538463 2.540724 2.518853 0.000000 5.112593 4.760712 5.814320 5.728258 3.756192 0.000000 5.125242 5.500708 6.456776 6.563116 4.820949 1.552018 0.000000 1.251400 1.536406 2.546985 2.479153 2.501583 4.397123 4.738543 0.000000 4.410315 3.758175 4.565300 4.954164 2.664733 1.523551 2.555346 3.701163 0.000000 3.790442 2.548771 3.448708 3.701478 1.333065 2.539292 3.625000 2.873051 1.331745 0.000000 6.328509 6.770703 7.856819 7.650723 6.092340 2.570648 1.543586 5.927906 3.927963 4.953451 0.000000 2.871207 2.194043 1.102871 3.523261 2.803999 5.552636 6.062789 2.806912 4.206950 3.319913 7.540906 0.000000 3.955172 2.192346 1.104948 2.818419 2.785178 6.347006 7.169906 3.506177 5.027067 3.839419 8.572760 1.792131 0.000000 2.765807 2.194637 1.104585 2.799961 3.503623 6.640485 7.134062 2.796700 5.480554 4.406614 8.494559 1.784020 1.796889 0.000000 4.393538 2.195767 2.817261 1.105529 2.747456 6.248816 7.253401 3.451314 5.374512 4.056554 8.364250 3.830852 2.625487 3.172065 0.000000 3.794959 2.221426 3.530158 1.105620 2.781060 5.407953 6.265001 2.709424 4.913171 3.768081 7.178347 4.383705 3.840665 3.812408 1.787959 0.000000 3.378138 2.211458 2.792339 1.104635 3.491283 6.582955 7.254389 2.757689 5.824961 4.618811 8.327729 3.805010 3.147832 2.578595 1.789960 1.795542 0.000000 4.557832 2.241778 3.023456 2.695823 1.101553 4.392323 5.641062 3.471267 3.356002 2.109024 6.834883 3.439478 2.858932 3.998119 2.479825 2.946160 3.749322 0.000000 5.046398 4.550994 5.819039 5.250132 3.622954 1.106111 2.191054 4.176805 2.166838 2.674181 2.818226 5.762085 6.344481 6.590579 5.795718 4.745950 6.108874 4.188879 0.000000 6.185803 5.638790 6.644521 6.562897 4.452419 1.110384 2.177127 5.437282 2.157736 3.233478 2.776581 6.358592 7.059194 7.542705 6.961590 6.222213 7.486342 4.896254 1.780209 0.000000 5.501503 5.958795 6.696742 7.183262 5.251449 2.183664 1.108706 5.262451 2.764863 3.982229 2.183253 6.133001 7.390038 7.397699 7.830030 7.021979 7.866204 6.074571 3.100321 2.535248 0.000000 4.220211 4.982527 5.924532 6.042129 4.606096 2.181522 1.107406 3.985406 2.799166 3.577474 2.186709 5.560221 6.755871 6.469844 6.849372 5.782115 6.604170 5.553930 2.533897 3.090162 1.773798 0.000000 2.067185 2.234558 3.546226 2.806481 2.733712 3.845762 4.184750 1.122408 3.527208 2.870031 5.184158 3.821092 4.396820 3.862520 3.801770 2.570607 3.217212 3.654873 3.414213 4.899248 4.905236 3.452332 0.000000 4.837232 4.363081 4.847907 5.710839 3.338942 2.236872 2.880899 4.340155 1.102341 2.096733 4.310498 4.259621 5.273644 5.773734 6.079630 5.818654 6.533405 3.988925 3.130894 2.588726 2.641513 3.203643 4.360827 0.000000 7.234249 7.432119 8.503296 8.314102 6.565624 2.834201 2.199174 6.751437 4.237148 5.364425 1.106480 8.163845 9.127418 9.229186 8.930172 7.832714 9.076669 7.191717 3.181735 2.584044 2.550410 3.112078 6.026407 4.519623 0.000000 6.310417 6.675016 7.910477 7.349621 6.064988 2.838097 2.198855 5.808217 4.265466 5.075592 1.106252 7.744504 8.624481 8.502938 8.084773 6.741586 8.005126 6.762230 2.635508 3.139618 3.109691 2.552054 4.912108 4.876634 1.786485 0.000000 6.647791 7.437086 8.446376 8.362155 6.906796 3.534952 2.200089 6.437512 4.747754 5.779452 1.105176 8.066321 9.241058 8.998895 9.148424 7.923533 8.946253 7.728138 3.832662 3.794176 2.528063 2.534376 5.739303 5.001258 1.787433 1.786085 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:11,3,4,7,6,9,10,5,8,2,1/E:(2,3)/CRV:6.3,7.2,8.3,9.3,11.1/rA:27O1CCCC3CCC3C3C2CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s1s2;s6;s5s9;s7;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8572092 0.4609351 0.4218870 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= 4851 NPrTT= 24150 LenC2= 4517 LenP2D= 15342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.69D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.899475269921 -464.997114000285 -0.097638730364 -465.083553488048 -0.086439487764 -464.539868452684 0.543685035364 -465.128086487564 -0.588218034880 -465.177063734214 -0.048977246650 -465.178758769828 -0.001695035613 -465.178886694648 -0.000127924821 -465.178896042786 -0.000009348138 -465.179015466949 -0.000119424163 -465.179014847395 0.000000619554 -465.179015719679 -0.000000872284 -465.179015697970 0.000000021708 -465.179015729757 -0.000000031787 -465.179015730034 -0.000000000276 -465.179015730047 -0.000000000013 -465.179015730046 0.000000000000 -465.179015730 17 4.626399467699e+02 -2.236687074404e+03 7.310762525028e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016718. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 2.21D+02 8.33D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 4.62D+01 1.22D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 9.96D-02 4.01D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 2.66D-05 6.66D-04. 36 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 8.98D-10 2.89D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 3.36D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.657 -2.778 96.001 7.314 -2.957 91.920 248.708 -3.462 161.915 26.708 -15.821 155.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT900S 2018-02-15T08:06:29.000+01:00 -18.76683 -9.98504 -9.93417 -9.91899 -9.91825 -9.91654 -9.90391 -9.90183 -9.89548 -9.88580 -9.88413 -0.95860 -0.76171 -0.73188 -0.69201 -0.64792 -0.62560 -0.59386 -0.57814 -0.52653 -0.49792 -0.46305 -0.43809 -0.41373 -0.40453 -0.39241 -0.38967 -0.38732 -0.36059 -0.35541 -0.35023 -0.33164 -0.33021 -0.32437 -0.31740 -0.31191 -0.30576 -0.29948 -0.28619 -0.22577 -0.22348 -0.20228 -0.07321 -0.02142 -0.01981 0.08381 0.09114 0.09952 0.11127 0.11261 0.11555 0.12590 0.13056 0.13985 0.14901 0.15295 0.16099 0.16720 0.17390 0.17593 0.18390 0.18901 0.19374 0.19763 0.20769 0.21600 0.21651 0.22651 0.24565 0.25003 0.25593 0.27358 0.28308 0.29337 0.30073 0.30705 0.31551 0.32362 0.33059 0.33439 0.34564 0.35697 0.36641 0.38549 0.39748 0.40495 0.41598 0.41735 0.43063 0.45417 0.46946 0.47944 0.48567 0.49749 0.52185 0.53272 0.54776 0.57544 0.59090 0.61221 0.67523 0.73776 0.78857 0.82811 0.83767 0.85154 0.86295 0.87904 0.93290 0.95000 0.96745 0.97763 1.00207 1.01332 1.04168 1.04706 1.07026 1.09099 1.10255 1.10536 1.12582 1.13415 1.15792 1.19999 1.20724 1.25693 1.26772 1.33042 1.35673 1.37987 1.66137 22.34939 22.47087 22.52787 22.56429 22.62000 22.62769 22.65390 22.66380 22.67815 22.76728 41.51432 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 O 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 -0.178118 0.211646 -0.697003 -0.714913 -0.317763 -0.415840 -0.342455 -0.124170 -0.270064 0.088127 -0.689247 0.237590 0.205824 0.228795 0.224326 0.223766 0.231801 0.230397 0.210237 0.201365 0.198707 0.217894 0.168119 0.229320 0.208269 0.211756 0.221631 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.178118 0.211646 -0.024793 -0.035020 -0.087366 -0.004237 0.074147 0.043949 -0.040745 0.088127 -0.047591 0.00000 -1.93291441e-01 -8.93711684e-01 5.91707800e-01 1.57656637e+02 -2.77750671e+00 9.60009836e+01 7.31371636e+00 -2.95701201e+00 9.19201563e+01 -7.1915 -0.0008 -0.0005 -0.0004 6.9698 10.4202 23.4649 27.5313 58.4430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2698 25.9567 58.3667 75.7699 101.9360 135.4692 175.4098 192.4003 225.2150 229.7440 252.7404 273.0770 292.8330 324.1926 349.9671 372.1293 439.1226 520.6498 559.7791 602.7514 740.7105 746.3329 759.2780 852.5041 884.6616 892.8592 895.6054 905.4636 937.6171 967.1605 985.7126 1011.5719 1055.4359 1094.4327 1098.6514 1133.4497 1148.0476 1201.9856 1214.8208 1224.6120 1258.2168 1282.7212 1290.3321 1339.1251 1370.6856 1379.5529 1388.4424 1391.2728 1404.3799 1459.4042 1460.2102 1461.5994 1473.7066 1475.1700 1477.8214 1481.3864 1485.7745 1642.5462 1998.6523 2856.3956 2963.6087 2973.8753 2977.6204 2978.4336 2990.0657 3020.6836 3044.5452 3066.2193 3067.5358 3073.0760 3075.1108 3075.7057 3083.9954 3088.4294 3100.3098 3.1196 4.0545 4.7704 1.7434 2.8436 2.8351 1.7032 1.4156 1.1013 1.1817 2.6129 2.3907 2.8417 2.5142 3.7560 2.5064 2.9867 3.5993 3.1228 4.2891 1.2431 1.6198 3.1537 1.4920 1.5343 1.6740 1.8172 1.6317 1.4007 2.1761 1.9337 1.3583 2.6249 1.9185 1.5690 1.7939 2.7236 2.5382 1.6822 1.8404 1.3570 1.1245 1.3429 1.4790 1.1968 1.1851 1.4677 1.2617 1.8072 1.0504 1.0481 1.0827 1.0565 1.0559 1.0432 1.0630 1.0797 8.7807 10.7022 1.0848 1.0625 1.0359 1.0342 1.0618 1.0352 1.0964 1.0992 1.0907 1.0884 1.1000 1.0991 1.0998 1.1008 1.1000 1.0999 0.0009 0.0016 0.0096 0.0059 0.0174 0.0307 0.0309 0.0309 0.0329 0.0368 0.0983 0.1050 0.1436 0.1557 0.2710 0.2045 0.3393 0.5749 0.5765 0.9181 0.4018 0.5316 1.0712 0.6389 0.7075 0.7863 0.8588 0.7882 0.7255 1.1993 1.1070 0.8189 1.7227 1.3539 1.1158 1.3579 2.1150 2.1606 1.4627 1.6261 1.2657 1.0901 1.3174 1.5626 1.3248 1.3289 1.6670 1.4389 2.1000 1.3181 1.3167 1.3627 1.3519 1.3538 1.3423 1.3744 1.4043 13.9578 25.1882 5.2149 5.4984 5.3975 5.4025 5.5496 5.4533 5.8942 6.0030 6.0419 6.0341 6.1204 6.1238 6.1299 6.1688 6.1817 6.2287 0.6518 0.9712 3.4566 0.3562 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