Gaussian 09 GINC-KIMIK2079 CBGUSER 000299283 EM64L-G09RevD.01 20-Apr-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 212.15929999999992 0 1 AuxInfo=1/0/N:16,12,13,8,10,11,6,7,17,14,5,9,3,4,15,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,17.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3C2C3C3C2HHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;;s9;s9;s10;s11;s3;s1s2s4;s12s13;s9s14;s5;s6;s7;s8;s10;s11;s12;s13;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-723.inp" -scrdir="/scratch/" chk=000299283.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299283 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 R27 R28 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 16 15 27 15 5 6 14 5 7 15 18 8 19 8 20 21 10 11 17 12 22 13 23 16 24 16 25 17 26 1.3806 0.9954 1.2101 1.4059 1.4096 1.4153 1.4021 1.403 1.4791 1.0943 1.3963 1.0909 1.3973 1.0936 1.0902 1.4078 1.4079 1.4172 1.3962 1.0888 1.3962 1.0893 1.399 1.0893 1.399 1.0894 1.2102 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 6 5 5 7 3 3 4 3 3 8 4 4 8 6 6 7 10 10 11 9 9 12 9 9 13 10 10 16 11 11 16 1 1 2 12 12 13 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 27 6 14 14 7 15 15 4 18 18 8 19 19 8 20 20 7 21 21 11 17 17 12 22 22 13 23 23 16 24 24 16 25 25 2 4 4 13 26 26 112.0368 119.8079 119.9972 120.1949 120.6941 118.0101 121.2958 119.4424 120.5155 120.0422 120.1093 119.6093 120.2814 119.6001 119.666 120.7339 120.3462 119.8604 119.7934 119.9661 120.0673 119.9665 119.7295 119.8932 120.3773 119.7285 119.8833 120.3882 120.2555 119.8124 119.9322 120.2561 119.796 119.9479 119.0163 111.5545 129.4292 120.0644 119.9703 119.9653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 3 9 3 9 14 17 14 17 17 14 17 14 18 23 18 23 -1 -1 -2 -2 179.9029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8962 180.003 179.997 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 27 27 6 6 14 14 5 5 14 14 5 5 6 6 7 7 15 15 5 5 15 15 5 5 7 7 3 3 19 19 4 4 20 20 11 11 17 17 10 10 17 17 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 5 5 5 5 6 6 6 6 9 9 9 9 5 5 5 5 7 7 7 7 15 15 15 15 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 2 4 4 18 4 18 8 19 8 19 10 11 10 11 3 18 3 18 8 20 8 20 1 2 1 2 7 21 7 21 6 21 6 21 12 22 12 22 13 23 13 23 16 24 16 24 16 25 16 25 13 26 13 26 12 26 12 26 -0.0022 -179.9983 0.0 179.9989 -179.9984 0.0006 -0.0008 179.9995 179.9976 -0.0022 179.9577 -0.0435 -0.0435 179.9553 0.0006 -179.9983 -179.9997 0.0013 -0.0004 179.9999 179.9999 0.0003 179.9602 -0.0355 -0.0402 179.9642 0.0009 -179.9989 -179.9993 0.0008 -0.0003 179.9995 179.9993 -0.0008 -0.001 179.9986 -179.9994 0.0002 0.001 -179.9982 179.9995 0.0002 0.0001 179.9996 -179.9995 -0.0001 -0.0002 -179.9999 179.9991 -0.0006 0.0007 -179.9998 -179.9987 0.0007 -0.0007 179.9998 179.999 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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= 7503 NPrTT= 39168 LenC2= 6293 LenP2D= 20895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.26D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.01042 0.01299 0.01428 0.01745 0.01754 0.01949 0.01998 0.02002 0.02034 0.02052 0.02054 0.02058 0.02067 0.02089 0.02099 0.02101 0.02108 0.02112 0.02121 0.02123 0.02131 0.03278 0.04407 0.04599 0.07403 0.14791 0.15605 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16066 0.19718 0.21967 0.22026 0.22056 0.23145 0.23471 0.23664 0.24991 0.25190 0.25565 0.26670 0.34318 0.34365 0.34618 0.34773 0.34805 0.34887 0.34904 0.34929 0.34955 0.35690 0.40835 0.41177 0.41484 0.41582 0.42918 0.43220 0.44255 0.44806 0.45004 0.45313 0.45872 0.45897 0.46046 0.47414 0.48988 0.49967 0.79945 0.99636 RFO step: Lambda=-3.25367084D-07. 1 2 3 0.00087626 0.00000141 0.00000000 0.00000102 0.00000049 0.00000049 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 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 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 2.65577 1.87974 2.37078 2.68748 2.69973 2.70476 2.67278 2.68225 2.81283 2.06814 2.66389 2.06926 2.66698 2.06562 2.06925 2.69676 2.69688 2.70647 2.66319 2.06938 2.66301 2.06925 2.67469 2.07035 2.67470 2.07024 2.34268 2.07015 1.89500 2.07008 2.10724 2.10586 2.10286 2.05643 2.12389 2.10155 2.10302 2.07861 2.10588 2.07572 2.10159 2.08298 2.08383 2.11637 2.10301 2.08886 2.09132 2.07407 2.10635 2.10277 2.10116 2.07920 2.10282 2.10120 2.07882 2.10316 2.10049 2.08909 2.09360 2.10050 2.08879 2.09389 2.11960 1.96444 2.19914 2.08894 2.09700 2.09724 3.13913 3.13858 3.14160 3.14159 -0.00117 -3.14035 0.00003 3.14157 -3.14157 -0.00002 -0.00001 3.14159 3.14159 0.00000 3.14158 -0.00001 -0.00002 3.14157 -0.00005 3.14159 3.14152 -0.00002 0.00005 -3.14158 -3.14152 0.00003 3.14030 0.00126 -0.00131 -3.14035 0.00001 -3.14159 -3.14158 0.00001 -0.00003 3.14156 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00009 -0.00006 -0.00002 -0.00001 -0.00002 0.00004 0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00002 0.00004 -0.00006 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00010 -0.00011 0.00000 0.00000 0.00007 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00008 -0.00008 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00012 -0.00017 -0.00003 -0.00002 -0.00010 -0.00013 -0.00009 0.00045 0.00007 -0.00009 0.00007 -0.00008 0.00011 0.00002 -0.00006 -0.00005 -0.00009 -0.00016 0.00010 -0.00015 0.00009 0.00002 0.00003 0.00001 0.00003 0.00011 0.00006 -0.00008 0.00004 -0.00006 0.00002 0.00007 -0.00029 0.00022 -0.00004 -0.00006 0.00011 -0.00008 0.00009 -0.00001 -0.00006 0.00007 -0.00001 0.00008 -0.00001 -0.00007 0.00006 -0.00013 0.00006 -0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00003 0.00002 -0.00010 0.00008 -0.00001 -0.00007 0.00008 -0.00002 -0.00011 0.00013 -0.00002 0.00001 0.00001 -0.00106 -0.00113 0.00000 0.00000 0.00066 -0.00073 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00001 0.00004 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00070 -0.00076 0.00071 -0.00076 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00021 0.00021 0.00003 0.00000 0.00021 0.00023 0.00022 -0.00049 -0.00010 0.00013 -0.00010 0.00015 -0.00019 -0.00003 0.00006 0.00007 0.00020 0.00026 -0.00014 0.00024 -0.00013 -0.00002 -0.00004 0.00000 -0.00004 -0.00016 -0.00008 0.00061 -0.00001 0.00015 -0.00014 -0.00027 0.00043 -0.00017 0.00014 0.00007 -0.00021 0.00009 -0.00011 0.00002 0.00020 -0.00013 -0.00007 -0.00015 0.00002 0.00013 -0.00003 0.00010 -0.00007 0.00003 0.00008 -0.00011 0.00001 0.00008 -0.00008 -0.00005 0.00016 -0.00011 -0.00003 0.00014 -0.00011 -0.00011 0.00043 -0.00030 0.00007 -0.00003 -0.00004 0.00085 0.00093 0.00000 0.00000 0.00173 -0.00182 -0.00004 0.00003 -0.00003 0.00004 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 0.00005 0.00008 0.00001 0.00010 0.00004 -0.00008 -0.00002 -0.00011 -0.00005 0.00188 -0.00186 0.00191 -0.00183 -0.00002 -0.00001 -0.00002 -0.00001 0.00005 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00008 0.00004 0.00000 -0.00002 0.00011 0.00010 0.00013 -0.00004 -0.00003 0.00005 -0.00003 0.00006 -0.00008 -0.00001 0.00000 0.00003 0.00011 0.00010 -0.00004 0.00009 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00005 -0.00002 0.00054 0.00002 0.00009 -0.00012 -0.00020 0.00015 0.00005 0.00010 0.00000 -0.00010 0.00001 -0.00001 0.00001 0.00014 -0.00006 -0.00008 -0.00007 0.00001 0.00006 0.00003 -0.00002 -0.00001 -0.00002 0.00008 -0.00007 -0.00001 0.00007 -0.00006 -0.00003 0.00006 -0.00003 -0.00003 0.00007 -0.00003 -0.00014 0.00031 -0.00018 0.00005 -0.00002 -0.00003 -0.00022 -0.00020 -0.00001 0.00000 0.00239 -0.00254 -0.00006 0.00003 -0.00005 0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00011 0.00002 0.00014 0.00005 -0.00011 -0.00002 -0.00014 -0.00005 0.00258 -0.00262 0.00262 -0.00259 -0.00002 -0.00001 -0.00002 -0.00001 0.00006 0.00006 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.65562 1.87966 2.37081 2.68748 2.69971 2.70487 2.67288 2.68239 2.81279 2.06811 2.66393 2.06923 2.66704 2.06554 2.06924 2.69676 2.69690 2.70657 2.66329 2.06934 2.66310 2.06921 2.67469 2.07034 2.67471 2.07023 2.34263 2.07013 1.89554 2.07011 2.10733 2.10575 2.10266 2.05658 2.12394 2.10165 2.10303 2.07851 2.10588 2.07571 2.10159 2.08312 2.08377 2.11629 2.10294 2.08886 2.09138 2.07410 2.10632 2.10276 2.10115 2.07928 2.10276 2.10119 2.07889 2.10310 2.10047 2.08915 2.09357 2.10047 2.08886 2.09386 2.11947 1.96475 2.19896 2.08900 2.09697 2.09722 3.13892 3.13838 3.14159 3.14159 0.00122 3.14029 -0.00003 -3.14158 3.14157 0.00002 0.00001 -3.14158 -3.14159 0.00000 3.14158 -0.00001 0.00000 -3.14159 0.00006 -3.14158 -3.14152 0.00003 -0.00005 3.14158 3.14152 -0.00002 -3.14030 -0.00136 0.00131 3.14024 -0.00001 3.14159 3.14158 0.00000 0.00003 -3.14157 3.14158 -0.00002 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000027 0.006281 0.000876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.209220e-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 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 16 15 27 15 5 6 14 5 7 15 18 8 19 8 20 21 10 11 17 12 22 13 23 16 24 16 25 17 26 1.4054 0.9947 1.2546 1.4222 1.4286 1.4313 1.4144 1.4194 1.4885 1.0944 1.4097 1.095 1.4113 1.0931 1.095 1.4271 1.4271 1.4322 1.4093 1.0951 1.4092 1.095 1.4154 1.0956 1.4154 1.0955 1.2397 1.0955 -DE/DX = -0.0001|-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 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 15 5 5 6 5 5 7 3 3 4 3 3 8 4 4 8 6 6 7 10 10 11 9 9 12 9 9 13 10 10 16 11 11 16 1 1 2 12 12 13 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 27 6 14 14 7 15 15 4 18 18 8 19 19 8 20 20 7 21 21 11 17 17 12 22 22 13 23 23 16 24 24 16 25 25 2 4 4 13 26 26 108.5757 118.6071 120.7358 120.6571 120.4853 117.8249 121.6899 120.4101 120.4944 119.0955 120.6578 118.9302 120.412 119.346 119.3948 121.2592 120.4937 119.6827 119.8237 118.8354 120.6848 120.4798 120.3876 119.1295 120.4829 120.3901 119.1078 120.5021 120.3494 119.6961 119.9545 120.3499 119.6789 119.9712 121.4443 112.5539 126.0016 119.6876 120.1492 120.1633 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A41 A42 A43 3 9 3 14 17 14 17 14 17 18 23 18 -1 -1 -2 179.859 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 179.8275 180.0002 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 27 27 6 6 14 14 5 5 14 14 5 5 6 6 7 7 15 15 5 5 15 15 5 5 7 7 3 3 19 19 4 4 20 20 11 11 17 17 10 10 17 17 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 15 15 5 5 5 5 6 6 6 6 9 9 9 9 5 5 5 5 7 7 7 7 15 15 15 15 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 2 4 4 18 4 18 8 19 8 19 10 11 10 11 3 18 3 18 8 20 8 20 1 2 1 2 7 21 7 21 6 21 6 21 12 22 12 22 13 23 13 23 16 24 16 24 16 25 16 25 13 26 13 26 12 26 12 -0.0673 180.0712 0.0015 -180.0011 180.0012 -0.0013 -0.0004 -180.0003 -180.0001 -0.0001 179.9995 -0.0006 -0.001 -180.0011 -0.0029 -180.0004 -180.0039 -0.0014 0.0031 180.0007 180.0042 0.0018 -180.074 0.072 -0.0751 180.071 0.0006 180.0004 180.0005 0.0003 -0.0019 -180.0017 180.0005 0.0007 0.0 180.0 180.0 0.0 0.0 -180.0 -180.0 0.0 0.0 -180.0 180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 180.0 0.0 0.0 -180.0 180.0 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 212.15929999999992 AuxInfo=1/0/N:16,12,13,8,10,11,6,7,17,14,5,9,3,4,15,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,17.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3C2C3C3C2HHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;;s9;s9;s10;s11;s3;s1s2s4;s12s13;s9s14;s5;s6;s7;s8;s10;s11;s12;s13;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234106 0.000000 4.789909 4.324876 0.000000 2.365222 2.434268 2.424957 0.000000 3.654423 2.921885 1.405948 1.402072 0.000000 4.968754 5.116638 1.409567 2.795822 2.435945 0.000000 2.716459 3.662179 2.809400 1.403023 2.437735 2.423556 0.000000 4.113786 4.847909 2.431292 2.420275 2.808933 1.396293 1.397328 0.000000 8.548065 7.353053 4.042627 6.262998 4.897516 4.907006 6.852025 6.268360 0.000000 9.611690 8.598395 4.903571 7.269292 5.970461 5.461166 7.656169 6.857453 1.407809 0.000000 8.992221 7.493630 4.898284 6.846529 5.444489 5.974774 7.651832 7.270371 1.407868 2.438032 0.000000 10.917404 9.778097 6.263593 8.595130 7.263939 6.857368 9.036013 8.253648 2.425063 1.396235 2.803432 0.000000 10.379363 8.828099 6.259464 8.242735 6.840701 7.270698 9.032343 8.597819 2.425087 2.803432 1.396217 2.423997 0.000000 6.065064 5.232986 1.415286 3.720428 2.443231 2.448795 4.224681 3.724675 2.627344 3.549159 3.546109 4.881818 4.879600 0.000000 1.380615 1.210108 3.764802 1.479096 2.470093 4.274634 2.512400 3.785917 7.295094 8.426067 7.660395 9.693966 9.040279 4.912920 0.000000 11.264871 9.881967 6.841949 9.024943 7.639404 7.651609 9.651350 9.032053 2.799328 2.423895 2.423879 1.399047 1.399037 5.426670 9.968472 0.000000 7.196399 6.161821 2.625442 4.880688 3.543383 3.550682 5.434838 4.885018 1.417188 2.447353 2.446162 3.721012 3.720220 1.210157 5.985209 4.216516 0.000000 4.021563 2.632929 2.176406 2.167870 1.094333 3.432013 3.427383 3.903240 4.730444 5.965721 4.995256 7.153955 6.372037 2.684157 2.668752 7.328898 3.533163 0.000000 6.032471 6.189863 2.167165 3.886761 3.422158 1.090946 3.413037 2.162410 4.729198 5.003924 5.960052 6.382086 7.152164 2.674545 5.365510 7.333824 3.527008 4.331435 0.000000 2.351537 3.940476 3.902900 2.164046 3.423910 3.418344 1.093552 2.170302 7.945524 8.739103 8.731446 10.122142 10.115554 5.318186 2.730670 10.744840 6.528342 4.323011 4.321728 0.000000 4.749683 5.793230 3.418908 3.408703 3.899135 2.157310 2.157524 1.090202 7.034445 7.462634 8.131365 8.850614 9.418134 4.603410 4.666823 9.738538 5.701106 4.993440 2.489200 2.497890 0.000000 9.517501 8.748950 4.729166 7.152364 5.958589 5.007489 7.339991 6.384855 2.166851 1.088788 3.423894 2.161584 3.892215 3.528448 8.426138 3.412443 2.675443 6.150703 4.370732 8.394209 6.859929 0.000000 8.375242 6.709748 4.719202 6.369612 4.985708 5.956978 7.331650 7.148775 2.167195 3.424267 1.089270 3.892695 2.162083 3.522859 7.011273 3.412949 2.673509 4.355406 6.138937 8.379736 8.095840 4.322481 0.000000 11.763719 10.734288 7.031008 9.415908 8.125890 7.464316 9.743053 8.851902 3.412700 2.155958 3.892675 1.089250 3.410397 5.698832 10.581904 2.159765 4.600239 8.101985 6.859077 10.814621 9.348263 2.488367 4.981942 0.000000 10.863372 9.154305 7.024368 8.837949 7.444231 8.129883 9.736874 9.416152 3.412753 3.892817 2.155882 3.410637 1.089390 5.695379 9.497610 2.160040 4.599058 6.843974 8.097704 10.803523 10.286786 4.981602 2.488571 4.309001 0.000000 12.331551 10.901345 7.930758 10.104766 8.715737 8.728533 10.740158 10.112304 3.888138 3.409272 3.409218 2.159808 2.159745 6.515479 11.025185 1.088810 5.305326 8.374613 8.380894 11.833646 10.803425 4.310617 4.311067 2.486472 2.486708 0.000000 0.995414 2.344990 5.660393 3.249756 4.433172 5.934683 3.711682 5.109000 9.276942 10.400908 9.612538 11.675219 10.982859 6.873853 1.981973 11.940435 7.963617 4.618871 7.006718 3.294607 5.732033 10.368087 8.917260 12.556832 11.392277 12.991839 0.000000 1.3062801 0.1628821 0.1448238 -9.93299 -9.92349 -9.92295 -9.92041 -9.91943 -9.91304 -9.91262 -9.91164 -9.91133 -9.91131 -9.91105 -9.90885 -1.03509 -0.94601 -0.80951 -0.79669 -0.73679 -0.71570 -0.70613 -0.68827 -0.66268 -0.61596 -0.58873 -0.56217 -0.55739 -0.54573 -0.51087 -0.49040 -0.45023 -0.43807 -0.42910 -0.42201 -0.41716 -0.41301 -0.40455 -0.39744 -0.39346 -0.38487 -0.35756 -0.34620 -0.34530 -0.33579 -0.32233 -0.31950 -0.31414 -0.29493 -0.27896 -0.25624 -0.24806 -0.24694 -0.23746 -0.23659 -0.20130 -0.09149 -0.07777 -0.04311 -0.03496 0.00247 0.01685 0.03974 0.06714 0.08450 0.09195 0.10353 0.11372 0.12685 0.12845 0.13983 0.14519 0.14533 0.14765 0.15786 0.16977 0.17849 0.18352 0.18993 0.19048 0.20702 0.21029 0.22688 0.24343 0.24672 0.25624 0.25997 0.27214 0.27880 0.28042 0.29247 0.29708 0.30768 0.31052 0.32514 0.33221 0.33574 0.34146 0.35263 0.35755 0.36170 0.36407 0.36787 0.37293 0.37705 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177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85946 0.94748 0.88096 1.00858 1.19218 1.26835 0.22564 0.41147 0.52180 1.13244 0.85923 0.97201 0.83914 1.30430 1.08408 1.02336 0.44748 0.19382 0.36588 1.17428 0.81391 0.75944 0.38709 0.90859 0.93952 0.79937 -0.08599 -0.31854 0.21441 1.17430 0.81394 0.75560 0.42160 0.92170 0.90940 0.80502 -0.12249 -0.15425 0.23725 1.17436 0.81385 0.75117 0.60622 0.92287 0.95692 0.73928 0.13018 0.22250 0.21142 1.17439 0.81396 0.75607 0.55653 0.94129 0.93006 0.74362 0.12016 0.13983 0.22863 1.17437 0.81399 0.75416 0.57200 0.96687 0.91580 0.73585 0.17059 0.01885 0.21588 1.17437 0.81411 0.75508 0.51707 0.92467 0.94737 0.75466 -0.04411 0.12458 0.24178 1.17429 0.81392 0.75934 0.39545 0.90191 0.94048 0.80258 -0.09447 -0.29181 0.21166 1.17437 0.81399 0.75374 0.54739 0.92541 0.93921 0.75791 0.06395 0.19485 0.23722 1.17437 0.81398 0.75386 0.54980 0.93862 0.92676 0.75660 0.11368 0.14380 0.23528 1.17438 0.81413 0.75591 0.51404 0.93228 0.93565 0.75474 0.04902 0.05484 0.24147 1.17438 0.81413 0.75599 0.51442 0.92416 0.94414 0.75420 -0.01936 0.12291 0.24105 1.17440 0.81367 0.75115 0.30082 0.96808 0.82304 0.81425 -0.01107 0.25297 0.19424 1.17455 0.81381 0.80811 0.19517 0.82775 0.91573 0.73845 0.11220 0.13852 0.16590 1.17439 0.81414 0.75619 0.52366 0.94612 0.91884 0.75334 0.14402 -0.02463 0.23865 1.17443 0.81365 0.75450 0.30554 0.97131 0.81790 0.80425 -0.02441 0.24969 0.19162 0.50945 0.20306 0.51594 0.22701 0.51084 0.20656 0.51740 0.24461 0.51754 0.23018 0.51695 0.22790 0.51867 0.24759 0.51849 0.24695 0.51874 0.24594 0.46982 0.14544 -0.5760 1.8752 -0.0013 1.9617 -71.6049 -90.2646 -102.8711 4.0832 -0.0044 0.0090 16.6420 -2.0178 -14.6242 4.0832 -0.0044 0.0090 23.1835 32.7075 0.0189 -19.5288 -19.6627 0.0008 15.2001 -4.8977 -0.0239 0.0000 -6408.8198 -1063.1593 -109.8831 -237.0760 -0.0983 118.7696 0.0891 -0.0316 0.0254 -1347.9758 -1461.1453 -216.6960 0.2047 -0.0970 -23.5255 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 0 212.15929999999992 AuxInfo=1/0/N:16,12,13,8,10,11,6,7,17,14,5,9,3,4,15,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,17.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3C2C3C3C2HHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;;s9;s9;s10;s11;s3;s1s2s4;s12s13;s9s14;s5;s6;s7;s8;s10;s11;s12;s13;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321322 0.000000 4.868901 4.317259 0.000000 2.407353 2.446393 2.461569 0.000000 3.704023 2.895737 1.422156 1.414373 0.000000 5.043858 5.130270 1.428637 2.822335 2.451353 0.000000 2.774617 3.710869 2.854329 1.419386 2.460087 2.449086 0.000000 4.185886 4.887357 2.466168 2.443334 2.828598 1.409668 1.411302 0.000000 8.677697 7.364838 4.103179 6.359265 4.979624 4.988168 6.957505 6.363254 0.000000 9.768599 8.637220 4.987708 7.389159 6.074272 5.566603 7.785374 6.976266 1.427064 0.000000 9.134469 7.514116 4.978433 6.961567 5.547195 6.075202 7.776974 7.385065 1.427127 2.457170 0.000000 11.085826 9.825980 6.361045 8.728325 7.382023 6.975870 9.178385 8.385526 2.461162 1.409300 2.828461 0.000000 10.533430 8.858842 6.353725 8.370769 6.956397 7.386454 9.171206 8.727188 2.461162 2.828496 1.409202 2.447654 0.000000 6.156155 5.221226 1.431297 3.773232 2.480277 2.484934 4.285616 3.775074 2.671890 3.616114 3.610375 4.962652 4.958417 0.000000 1.405374 1.254560 3.803901 1.488483 2.486240 4.310290 2.539678 3.821397 7.388161 8.543268 7.770244 9.824014 9.162305 4.965670 0.000000 11.437277 9.930840 6.949508 9.167239 7.768081 7.780691 9.803837 9.174580 2.846347 2.450545 2.450471 1.415384 1.415390 5.518230 10.105747 0.000000 7.313483 6.165897 2.670987 4.962282 3.609983 3.615811 5.525308 4.964421 1.432200 2.484696 2.482216 3.772435 3.770747 1.239693 6.064486 4.278546 0.000000 4.047355 2.562760 2.190865 2.168773 1.094411 3.451352 3.443984 3.922848 4.819813 6.074822 5.107105 7.279256 6.496732 2.724209 2.665760 7.465843 3.604123 0.000000 6.113047 6.203446 2.180260 3.917321 3.440370 1.095003 3.442467 2.179213 4.802706 5.103540 6.052067 6.495219 7.261353 2.701970 5.405153 7.457010 3.582070 4.355079 0.000000 2.406139 4.009702 3.947284 2.175434 3.444034 3.446063 1.093081 2.188062 8.050453 8.868892 8.855276 10.264893 10.253091 5.378580 2.755799 10.896760 6.618269 4.335181 4.355134 0.000000 4.829500 5.848726 3.455145 3.437205 3.923590 2.171391 2.174380 1.095000 7.128635 7.580523 8.245661 8.981641 9.547471 4.653966 4.709891 9.880559 5.779608 5.017847 2.506222 2.523141 0.000000 9.672668 8.789964 4.806379 7.265965 6.053880 5.107102 7.463110 6.498149 2.181083 1.095071 3.447299 2.179694 3.923548 3.586313 8.538644 3.445285 2.705027 6.249209 4.466854 8.519310 6.973076 0.000000 8.505398 6.720024 4.788893 6.475351 5.079918 6.046097 7.447183 7.253214 2.180843 3.447071 1.094998 3.923437 2.179749 3.575617 7.112452 3.445280 2.700559 4.460954 6.218741 8.493802 8.200309 4.348085 0.000000 11.936497 10.787867 7.129942 9.551000 8.245213 7.583968 9.886739 8.984961 3.451684 2.171687 3.924043 1.095583 3.441100 5.780872 10.714868 2.179942 4.653692 8.228559 6.974407 10.959426 9.480627 2.507572 5.019018 0.000000 11.011897 9.180196 7.118083 8.964221 7.559083 8.245393 9.874624 9.545128 3.451514 3.924019 2.171364 3.441156 1.095523 5.774171 9.617072 2.180078 4.651042 6.968362 8.207219 10.939509 10.416287 5.019068 2.507440 4.347479 0.000000 12.509751 10.955437 8.044980 10.253602 8.851122 8.864562 10.899308 10.261708 3.941822 3.442445 3.442458 2.181944 2.182101 6.613704 11.168804 1.095475 5.374021 8.518746 8.511678 11.992226 10.952537 4.350300 4.350475 2.512628 2.513113 0.000000 0.994718 2.380127 5.699890 3.260302 4.437522 5.988338 3.765533 5.176195 9.349214 10.504753 9.689617 11.787306 11.069838 6.917137 1.963464 12.049802 8.027449 4.587028 7.067854 3.369478 5.820684 10.476831 8.979296 12.676440 11.469853 13.105664 0.000000 1.2731337 0.1586349 0.1410587 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= 182 182 182 182 182 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 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= 7503 NPrTT= 39168 LenC2= 6266 LenP2D= 20770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.88D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.786688275526 -726.811279651373 -0.024591375847 -726.960685474438 -0.149405823065 -726.460601823300 0.500083651138 -727.007918201468 -0.547316378168 -727.050630462933 -0.042712261465 -727.051694241606 -0.001063778673 -727.051755157211 -0.000060915604 -727.051781150822 -0.000025993611 -727.051786152672 -0.000005001850 -727.051751989397 0.000034163275 -727.051751937002 0.000000052395 -727.051752088723 -0.000000151722 -727.051752107941 -0.000000019218 -727.051752118886 -0.000000010944 -727.051752119160 -0.000000000275 -727.051752119176 -0.000000000015 -727.051752119160 0.000000000016 -727.051752119 18 7.242363800980e+02 -3.629974822396e+03 1.210694241915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.26606943e-01 7.37773030e-01 -5.26351130e-04 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.026096267 0.016497250 -0.000020814 -0.028762369 -0.065416572 0.000054475 -0.007852444 -0.002693356 0.000003696 -0.000205877 -0.009546969 0.000004530 0.001091526 -0.007730826 0.000004973 -0.001639179 0.009281005 -0.000001734 0.013251597 0.005134287 -0.000002594 0.002761194 0.009527290 -0.000002042 0.009544110 0.001691303 0.000004010 -0.002785669 0.007994680 0.000003026 0.000406561 -0.008723463 -0.000003455 -0.005052662 0.009070839 0.000005051 -0.001545583 -0.010401907 -0.000005499 0.040667354 0.007767728 -0.000003728 0.017520061 0.044205389 -0.000040949 -0.011666680 -0.002133867 -0.000000002 -0.041487184 -0.007389238 -0.000001266 0.000721324 -0.000071040 0.000000310 -0.002324837 0.001272575 0.000000117 -0.000568856 -0.001033591 -0.000000368 0.001131577 0.003071987 -0.000000890 0.002193976 0.003374536 0.000001389 0.003015476 -0.002106321 -0.000001759 -0.002865844 0.003259382 0.000001479 -0.001488309 -0.003934526 -0.000002102 -0.004577697 -0.000814646 0.000000059 -0.005577833 -0.000151931 0.000004088 0.065416572 0.012746667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.061281193581 -727.061332149211 -0.000050955630 -727.061331359259 0.000000789952 -727.061332342077 -0.000000982817 -727.061332348408 -0.000000006331 -727.061332362175 -0.000000013767 -727.061332363163 -0.000000000988 -727.061332363200 -0.000000000037 -727.061332363178 0.000000000022 -727.061332363 9 7.233558102268e+02 -3.604631507196e+03 1.198526461671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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109.7939 -0.0321 -0.0413 -0.0234 -1367.8288 -1510.5055 -222.9016 0.1211 -0.0414 -27.3070 0 -727.0613324 7.486E-9 5.229E-5 12.8686424,-1.4153148,-11.4533276,3.1150559,-0.0023889,0.0000262 C01 [X(C15H10O2)] -0.2474616 0.7590661 -0.0000495 @ -0.000075974 -0.000098108 0.000084527 -0.000021582 0.000029796 0.000113455 0.000081209 -0.000079520 -0.000007995 0.000031141 -0.000083008 0.000086957 -0.000018351 0.000052003 0.000012669 -0.000055400 -0.000014051 0.000001581 -0.000026043 0.000025985 0.000013183 0.000023245 0.000029689 -0.000007884 -0.000066819 -0.000075583 0.000000119 0.000076705 0.000007178 0.000000053 0.000028355 0.000010774 0.000000053 -0.000020894 0.000005899 0.000000011 -0.000025200 -0.000033103 -0.000000077 -0.000061759 0.000066505 -0.000001004 0.000124552 0.000026388 -0.000300041 0.000014902 -0.000004570 0.000000038 0.000036109 0.000080222 0.000000164 0.000002419 -0.000002483 0.000000017 -0.000000483 0.000002874 0.000001218 -0.000004972 0.000006223 0.000000100 -0.000004656 -0.000000692 -0.000000995 -0.000015358 -0.000001004 -0.000000034 -0.000009286 -0.000005499 -0.000000058 -0.000000854 -0.000006526 0.000000007 -0.000002790 -0.000000790 0.000000007 -0.000001058 -0.000005519 -0.000000018 -0.000007161 0.000066919 0.000003947 212.15929999999992 AuxInfo=1/0/N:16,12,13,8,10,11,6,7,17,14,5,9,3,4,15,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,17.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3C2C3C3C2HHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;;s9;s9;s10;s11;s3;s1s2s4;s12s13;s9s14;s5;s6;s7;s8;s10;s11;s12;s13;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000299283 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,12,13,8,10,11,6,7,17,14,5,9,3,4,15,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,17.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3C2C3C3C2HHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;;s9;s9;s10;s11;s3;s1s2s4;s12s13;s9s14;s5;s6;s7;s8;s10;s11;s12;s13;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1163.inp" -scrdir="/scratch/" chk=000299283-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299283 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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| 0.000300 0.000053 0.012300 0.005167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.424762e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.6878892740 190 448 190 58 58 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 0 212.15929999999992 AuxInfo=1/0/N:16,12,13,8,10,11,6,7,17,14,5,9,3,4,15,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,17.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3C2C3C3C2HHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;;s9;s9;s10;s11;s3;s1s2s4;s12s13;s9s14;s5;s6;s7;s8;s10;s11;s12;s13;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321322 0.000000 4.868902 4.317259 0.000000 2.407354 2.446393 2.461569 0.000000 3.704023 2.895736 1.422156 1.414372 0.000000 5.043858 5.130269 1.428637 2.822334 2.451354 0.000000 2.774617 3.710869 2.854329 1.419386 2.460086 2.449085 0.000000 4.185886 4.887357 2.466169 2.443334 2.828599 1.409668 1.411303 0.000000 8.677698 7.364837 4.103179 6.359265 4.979624 4.988168 6.957505 6.363255 0.000000 9.768600 8.637220 4.987709 7.389159 6.074273 5.566603 7.785374 6.976267 1.427064 0.000000 9.134470 7.514116 4.978433 6.961567 5.547196 6.075202 7.776974 7.385066 1.427127 2.457171 0.000000 11.085826 9.825980 6.361044 8.728324 7.382023 6.975870 9.178385 8.385526 2.461161 1.409299 2.828460 0.000000 10.533431 8.858842 6.353726 8.370769 6.956398 7.386455 9.171205 8.727188 2.461162 2.828496 1.409202 2.447653 0.000000 6.156156 5.221226 1.431297 3.773232 2.480277 2.484934 4.285616 3.775075 2.671890 3.616114 3.610375 4.962651 4.958417 0.000000 1.405374 1.254560 3.803901 1.488484 2.486240 4.310290 2.539678 3.821397 7.388162 8.543268 7.770245 9.824014 9.162305 4.965671 0.000000 11.437278 9.930840 6.949508 9.167239 7.768082 7.780691 9.803836 9.174581 2.846347 2.450545 2.450471 1.415384 1.415390 5.518230 10.105747 0.000000 7.313483 6.165897 2.670987 4.962282 3.609984 3.615810 5.525308 4.964421 1.432201 2.484696 2.482217 3.772435 3.770748 1.239692 6.064486 4.278546 0.000000 4.047356 2.562759 2.190865 2.168773 1.094411 3.451352 3.443983 3.922848 4.819814 6.074823 5.107106 7.279256 6.496733 2.724210 2.665759 7.465844 3.604124 0.000000 6.113047 6.203446 2.180261 3.917320 3.440370 1.095003 3.442467 2.179213 4.802707 5.103541 6.052068 6.495218 7.261354 2.701970 5.405153 7.457010 3.582070 4.355080 0.000000 2.406139 4.009702 3.947284 2.175434 3.444034 3.446062 1.093081 2.188062 8.050453 8.868892 8.855276 10.264893 10.253091 5.378580 2.755798 10.896760 6.618268 4.335180 4.355134 0.000000 4.829500 5.848726 3.455145 3.437206 3.923591 2.171392 2.174381 1.094999 7.128635 7.580523 8.245661 8.981641 9.547471 4.653966 4.709891 9.880560 5.779608 5.017847 2.506222 2.523142 0.000000 9.672669 8.789964 4.806379 7.265965 6.053881 5.107102 7.463110 6.498150 2.181083 1.095071 3.447299 2.179693 3.923547 3.586313 8.538644 3.445285 2.705027 6.249210 4.466854 8.519310 6.973076 0.000000 8.505399 6.720024 4.788893 6.475351 5.079918 6.046097 7.447183 7.253215 2.180843 3.447072 1.094998 3.923437 2.179749 3.575617 7.112453 3.445280 2.700559 4.460955 6.218742 8.493802 8.200309 4.348085 0.000000 11.936498 10.787867 7.129942 9.551000 8.245214 7.583968 9.886739 8.984961 3.451684 2.171687 3.924044 1.095584 3.441100 5.780872 10.714868 2.179943 4.653692 8.228559 6.974407 10.959426 9.480627 2.507572 5.019018 0.000000 11.011897 9.180195 7.118082 8.964220 7.559083 8.245393 9.874623 9.545128 3.451513 3.924019 2.171364 3.441156 1.095523 5.774171 9.617072 2.180078 4.651042 6.968362 8.207219 10.939508 10.416287 5.019068 2.507439 4.347480 0.000000 12.509751 10.955436 8.044979 10.253602 8.851123 8.864561 10.899308 10.261708 3.941821 3.442444 3.442458 2.181944 2.182101 6.613704 11.168804 1.095475 5.374021 8.518746 8.511678 11.992225 10.952537 4.350299 4.350474 2.512628 2.513114 0.000000 0.994718 2.380127 5.699890 3.260302 4.437521 5.988338 3.765533 5.176196 9.349214 10.504753 9.689617 11.787306 11.069838 6.917137 1.963464 12.049802 8.027448 4.587028 7.067854 3.369477 5.820684 10.476831 8.979296 12.676440 11.469852 13.105664 0.000000 C15H10O2 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 0 212.15929999999992 AuxInfo=1/0/N:16,12,13,8,10,11,6,7,17,14,5,9,3,4,15,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,17.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3C2C3C3C2HHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;;s9;s9;s10;s11;s3;s1s2s4;s12s13;s9s14;s5;s6;s7;s8;s10;s11;s12;s13;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2731337 0.1586349 0.1410587 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= 7503 NPrTT= 39168 LenC2= 6266 LenP2D= 20770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.88D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.807733306872 -726.791490876616 0.016242430255 -726.946836064475 -0.155345187859 -726.948464764008 -0.001628699533 -727.047813041260 -0.099348277252 -727.059997948051 -0.012184906791 -727.060950425172 -0.000952477121 -727.061288380317 -0.000337955145 -727.061345860697 -0.000057480379 -727.061348098681 -0.000002237984 -727.061337635719 0.000010462962 -727.061337582121 0.000000053597 -727.061337739554 -0.000000157433 -727.061337758768 -0.000000019214 -727.061337768861 -0.000000010093 -727.061337769673 -0.000000000812 -727.061337769706 -0.000000000033 -727.061337769715 -0.000000000009 -727.061337770 18 7.233557685933e+02 -3.604631399730e+03 1.198526404093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121636. 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= 18145 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= 9.11D-15 1.19D-09 XBig12= 1.10D+03 2.35D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.11D-15 1.19D-09 XBig12= 2.65D+02 5.69D+00. 81 vectors produced by pass 2 Test12= 9.11D-15 1.19D-09 XBig12= 1.63D+00 1.45D-01. 81 vectors produced by pass 3 Test12= 9.11D-15 1.19D-09 XBig12= 1.38D-03 4.18D-03. 71 vectors produced by pass 4 Test12= 9.11D-15 1.19D-09 XBig12= 4.86D-07 7.10D-05. 16 vectors produced by pass 5 Test12= 9.11D-15 1.19D-09 XBig12= 3.60D-11 5.38D-07. 2 vectors produced by pass 6 Test12= 9.11D-15 1.19D-09 XBig12= 3.41D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 413 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.870 -16.091 176.273 0.001 0.000 63.336 674.995 -54.143 386.792 0.014 -0.005 91.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1177.900S 2018-04-20T04:48:34.000+02:00 -18.81416 -18.76882 -10.04226 -9.94853 -9.94067 -9.93829 -9.92866 -9.92677 -9.92572 -9.92452 -9.92031 -9.91823 -9.91806 -9.91754 -9.91681 -9.91627 -9.91595 -1.01915 -0.93826 -0.80308 -0.78968 -0.73244 -0.71187 -0.70299 -0.68496 -0.65924 -0.61286 -0.58799 -0.56058 -0.55502 -0.54294 -0.50694 -0.48652 -0.45195 -0.43918 -0.42846 -0.42026 -0.41409 -0.40815 -0.40339 -0.39694 -0.39321 -0.38311 -0.35272 -0.34900 -0.34111 -0.33756 -0.32353 -0.32148 -0.31363 -0.29235 -0.27984 -0.25529 -0.24666 -0.24536 -0.23795 -0.23648 -0.20109 -0.09808 -0.08350 -0.04630 -0.03992 -0.00749 0.00411 0.03629 0.05669 0.08151 0.09295 0.09506 0.11182 0.12357 0.12485 0.13535 0.13616 0.13922 0.14515 0.14730 0.16360 0.16849 0.16936 0.18478 0.18852 0.20272 0.20621 0.22050 0.24241 0.24501 0.25253 0.26130 0.26249 0.26805 0.28131 0.28716 0.29746 0.29960 0.30275 0.32579 0.32966 0.32990 0.33375 0.34506 0.35269 0.35707 0.36130 0.36216 0.37114 0.37344 0.38026 0.38505 0.38669 0.39405 0.39968 0.40419 0.41692 0.41867 0.42776 0.43598 0.44924 0.46206 0.46379 0.47165 0.48036 0.50107 0.50808 0.52681 0.54673 0.57840 0.58623 0.58706 0.59638 0.60428 0.61354 0.62046 0.63731 0.65217 0.65568 0.67073 0.69423 0.70343 0.71684 0.76450 0.78424 0.79087 0.82518 0.83039 0.84893 0.87570 0.90621 0.90772 0.91904 0.93172 0.93885 0.95666 0.96571 0.96791 1.03650 1.04008 1.05375 1.07461 1.09064 1.12076 1.13853 1.14771 1.16691 1.22563 1.26092 1.29168 1.29254 1.31020 1.45065 1.47358 1.57524 1.71541 22.22586 22.38506 22.43677 22.48178 22.54192 22.54686 22.57528 22.59945 22.64259 22.66981 22.68920 22.70282 22.75766 22.76426 22.84312 41.45578 41.53923 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 O C C C C C C C C C C C C C C C H H H H H H H H H H -0.440068 -0.247701 0.395172 0.245153 -0.508643 -0.392918 -0.335345 -0.206843 0.374164 -0.396469 -0.395024 -0.221252 -0.220896 -0.085335 0.108360 -0.241192 -0.063339 0.288166 0.253283 0.278344 0.235370 0.247101 0.250548 0.230378 0.231328 0.232210 0.385448 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.054620 -0.247701 0.395172 0.245153 -0.220476 -0.139635 -0.057002 0.028527 0.374164 -0.149367 -0.144477 0.009126 0.010432 -0.085335 0.108360 -0.008982 -0.063339 0.00000 2.53266811e-01 7.57138778e-01 4.89015135e-05 3.62869686e+02 -1.60913568e+01 1.76272803e+02 1.30657567e-03 -4.09308248e-04 6.33360569e+01 -5.8498 -0.0010 0.0009 0.0013 3.3846 10.9272 23.2621 30.4694 43.4749 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 23.1653 30.4229 43.4491 68.4482 113.2320 135.8813 164.5737 209.7476 237.5093 281.3948 364.9144 401.1863 402.1590 422.5587 443.0767 496.4731 523.8119 536.8195 549.7704 561.0926 595.0873 613.4038 617.7415 680.1517 693.8242 696.0152 731.9455 760.1893 775.1335 827.2476 853.3002 886.5463 928.4033 942.8322 955.3196 981.1571 985.5028 985.8121 999.4270 1002.1924 1023.6354 1038.7814 1079.4862 1092.6062 1121.2238 1164.1040 1173.8174 1184.5844 1188.6207 1286.4297 1312.3815 1314.8669 1336.1519 1368.6685 1374.7035 1429.6667 1433.6775 1465.5514 1491.1486 1572.5762 1575.6608 1601.9706 1614.2494 1645.2243 2241.5732 3129.1829 3137.4725 3141.3385 3150.3984 3159.1397 3161.9630 3165.9321 3170.5647 3183.5785 3532.0375 4.0689 6.0306 6.9134 7.3353 6.1652 5.0726 4.5040 6.1095 6.9229 5.0151 7.6379 4.2319 2.8896 3.3340 9.0516 6.8671 2.9984 7.9375 6.8548 3.0120 4.7089 1.5731 6.6194 6.4328 2.2326 1.8301 4.0384 6.3660 1.7650 1.5817 1.2477 5.8157 1.4400 1.4242 1.4934 1.3816 6.1952 6.2617 1.3221 1.3610 2.3228 2.8384 1.6049 1.7566 1.7763 2.2387 1.0558 1.1148 1.1385 1.5638 1.4674 1.8261 2.9323 5.3381 7.1608 3.7435 2.4161 2.3196 2.9303 5.6626 5.8208 6.0111 6.3005 8.7378 11.9954 1.0848 1.0880 1.0873 1.0929 1.0970 1.0948 1.0928 1.1017 1.0968 1.0642 0.0013 0.0033 0.0077 0.0202 0.0466 0.0552 0.0719 0.1584 0.2301 0.2340 0.5992 0.4013 0.2753 0.3507 1.0470 0.9973 0.4847 1.3477 1.2207 0.5587 0.9825 0.3487 1.4883 1.7533 0.6332 0.5224 1.2747 2.1675 0.6248 0.6377 0.5353 2.6931 0.7313 0.7459 0.8030 0.7837 3.5451 3.5854 0.7781 0.8054 1.4340 1.8046 1.1018 1.2355 1.3157 1.7875 0.8571 0.9217 0.9477 1.5248 1.4891 1.8601 3.0844 5.8916 7.9732 4.5081 2.9260 2.9354 3.8389 8.2507 8.5145 9.0890 9.6731 13.9348 35.5117 6.2585 6.3104 6.3218 6.3906 6.4507 6.4493 6.4533 6.5252 6.5496 7.8218 0.0557 0.6431 2.4982 0.0022 0.1257 0.0501 0.5418 0.3128 0.2388 0.0130 9.7998 0.2279 0.0260 8.3191 6.6163 9.1897 0.3416 19.3811 1.1793 40.7387 59.6280 116.4470 0.2102 5.3305 2.4089 48.5765 67.7804 0.0915 67.3461 30.4585 0.0005 50.6836 6.0286 2.2639 16.8130 0.0015 1.4968 0.5189 0.2070 0.5412 43.3661 264.6706 8.4334 10.9824 58.3916 77.0574 0.0016 1.8030 0.0579 31.7115 5.5235 28.7373 50.1775 0.7596 17.1543 31.7169 8.0955 1.7991 64.2782 1.7451 31.2512 8.9061 33.5805 221.7714 15.9680 2.6301 2.9805 9.6003 17.8664 28.3771 12.1222 2.2182 24.5414 4.6998 51.6227 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.06 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.15 0.00 0.00 0.06 0.00 0.00 0.16 0.00 0.00 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