Gaussian 09 GINC-KIMIK2023 CBGUSER 000294107 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.12431919999983 0 1 AuxInfo=1/0/N:18,19,16,17,11,21,20,15,14,10,12,13,1,2,3,4,5,6,9,8,7/E:(1,2)(3,4)(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,19.1,20.1/rA:28FFFFFFOO1N1CCCCC3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;;;;;s7;s10;s1s2s3s10;s4s5s6s10;s8s11;s14;s15;s15;s16;s17;s18s19;s9s20;s11;s11;s7;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15572.inp" -scrdir="/scratch/" chk=000294107.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 000294107 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 19 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 5 6 7 7 8 9 10 10 10 11 11 11 14 15 15 16 16 17 17 18 18 19 19 20 12 12 12 13 13 13 10 24 14 21 11 12 13 14 22 23 15 16 17 18 25 19 26 20 27 20 28 21 1.4184 1.4177 1.392 1.4104 1.3921 1.4193 1.4338 1.0152 1.2756 1.2046 1.565 1.5724 1.5636 1.5342 1.1 1.1082 1.4896 1.4221 1.4238 1.4062 1.0941 1.4028 1.0941 1.4223 1.0938 1.4247 1.0939 1.4399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 10 7 7 7 11 11 12 10 10 10 14 14 22 1 1 1 2 2 3 4 4 4 5 5 6 8 8 11 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 24 11 12 13 12 13 13 14 22 23 22 23 23 2 3 10 3 10 10 5 6 10 6 10 10 11 15 15 16 17 17 18 25 25 19 26 26 20 27 27 20 28 28 19 21 21 107.3138 114.7966 108.6646 105.4985 108.8964 107.9793 110.9815 113.7447 109.3196 107.2768 112.1579 106.5445 107.4559 106.0687 107.4935 112.7728 107.4122 108.9248 113.7631 107.5602 106.2785 109.8764 107.5926 113.6419 111.5478 119.4224 120.0878 120.4497 122.8559 117.8173 119.3194 120.411 121.0051 118.5803 120.6181 118.382 120.9997 119.926 120.4819 119.5919 119.7852 120.6122 119.6026 119.9363 119.9613 120.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 9 9 21 21 20 20 27 27 -1 -2 180.0258 estimate D2E/DX2|estimate D2E/DX2 179.9609 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 24 24 24 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 10 10 22 22 23 23 8 8 11 11 14 14 17 17 14 14 16 16 15 15 25 25 15 15 26 26 16 16 27 27 17 17 28 28 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 12 13 14 22 23 14 22 23 14 22 23 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 15 8 15 8 15 16 17 16 17 18 25 18 25 19 26 19 26 20 27 20 27 20 28 20 28 19 21 19 21 18 21 18 21 28.5287 -93.6534 147.2769 -43.9485 -170.1656 73.6073 78.108 -48.1091 -164.3362 -161.2962 72.4867 -43.7403 -178.5789 63.9515 -55.8241 55.7223 -61.7474 178.477 -63.0087 179.5217 59.7461 -62.7282 57.8341 179.6768 60.4712 -178.9665 -57.1237 179.7537 -59.6841 62.1587 34.5214 -147.7814 159.2296 -23.0732 -83.4573 94.2399 169.8222 -9.1768 -7.8596 173.1413 -179.0046 0.2887 -0.0199 179.2733 179.5877 -0.5561 0.552 -179.5917 -0.4657 179.6667 -179.7759 0.3565 -0.5883 179.4388 179.5592 -0.4137 0.4295 -179.6184 -179.7017 0.2504 0.0968 -179.8552 -179.93 0.118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 9870 NPrTT= 52465 LenC2= 8273 LenP2D= 26907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.47D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00256 0.00414 0.00616 0.00803 0.01514 0.01561 0.01564 0.01769 0.01778 0.01843 0.01863 0.01906 0.01908 0.01934 0.01949 0.02458 0.03823 0.04559 0.04943 0.05460 0.05754 0.06945 0.07783 0.07905 0.08578 0.08715 0.09556 0.13399 0.15803 0.15891 0.15999 0.16000 0.16026 0.16354 0.19053 0.21977 0.22912 0.23989 0.24110 0.24401 0.24961 0.25000 0.25000 0.25000 0.25004 0.25352 0.25764 0.26208 0.26344 0.26599 0.27335 0.29525 0.32818 0.33244 0.33736 0.34340 0.34365 0.34376 0.34384 0.38990 0.39598 0.39675 0.40545 0.41926 0.42293 0.42564 0.42745 0.42834 0.43370 0.44023 0.44852 0.45097 0.46921 0.46999 0.66869 0.74438 1.00066 RFO step: Lambda=-1.43256571D-06. 1 2 3 0.00204055 0.00000266 0.00000000 0.00000097 0.00000023 0.00000023 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 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.68048 2.67885 2.63048 2.66524 2.63086 2.68190 2.70999 1.91860 2.41046 2.26023 2.95603 2.97210 2.95454 2.89871 2.07893 2.09427 2.81642 2.68771 2.69125 2.65745 2.06726 2.65050 2.06758 2.68778 2.06699 2.69250 2.06715 2.72079 1.87075 2.00240 1.89887 1.83963 1.90019 1.88579 1.93670 1.98832 1.90758 1.87550 1.95790 1.85668 1.87174 1.85082 1.87642 1.96823 1.87450 1.90175 1.98521 1.87732 1.85466 1.91781 1.87784 1.98310 1.94731 2.08621 2.09467 2.10119 2.14721 2.05441 2.08151 2.10194 2.11316 2.06807 2.10604 2.06520 2.11194 2.09335 2.10254 2.08729 2.09046 2.10503 2.08770 2.09305 2.09391 2.09623 3.14269 3.14095 0.52851 -1.60437 2.60074 -0.76647 -2.97190 1.28562 1.36570 -0.83974 -2.86540 -2.81258 1.26517 -0.76050 -3.11273 1.12035 -0.97013 0.97681 -1.07330 3.11941 -1.09648 3.13660 1.04613 -1.09506 1.00906 3.13569 1.05349 -3.12559 -0.99895 3.13542 -1.04365 1.08298 0.56573 -2.62663 2.74455 -0.44781 -1.49717 1.59365 3.05483 -0.07575 -0.03575 3.11686 -3.13130 0.00432 -0.00089 3.13473 3.13722 -0.00711 0.00621 -3.13811 -0.00445 3.13976 -3.14022 0.00399 -0.00609 3.13567 3.13831 -0.00312 0.00457 -3.13758 -3.13961 0.00142 0.00069 -3.14034 -3.14107 0.00108 0.00005 -0.00006 0.00002 0.00001 -0.00002 0.00000 -0.00009 -0.00002 0.00001 -0.00084 0.00014 0.00004 -0.00005 0.00021 -0.00004 0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00014 0.00008 -0.00004 -0.00001 0.00003 -0.00008 0.00001 0.00042 -0.00019 -0.00008 -0.00009 -0.00013 0.00006 0.00000 -0.00002 -0.00004 -0.00003 0.00004 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00006 0.00018 -0.00018 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00007 0.00001 0.00002 0.00000 -0.00004 0.00003 0.00002 -0.00001 0.00006 0.00001 -0.00003 0.00004 0.00006 0.00006 0.00004 -0.00004 -0.00004 -0.00006 0.00003 0.00003 0.00001 -0.00006 -0.00004 -0.00004 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00005 0.00007 0.00004 0.00007 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00008 -0.00002 0.00001 0.00004 -0.00005 -0.00013 0.00001 0.00005 -0.00060 0.00027 -0.00001 0.00002 0.00029 -0.00001 0.00000 -0.00012 0.00002 -0.00010 0.00000 -0.00002 0.00004 -0.00001 -0.00011 0.00000 -0.00013 0.00001 0.00010 -0.00036 0.00026 0.00008 0.00003 0.00013 -0.00039 -0.00013 0.00055 -0.00045 -0.00010 -0.00011 0.00001 0.00010 -0.00003 0.00005 0.00002 -0.00006 0.00009 -0.00007 0.00012 -0.00010 -0.00005 -0.00005 0.00006 0.00002 0.00023 -0.00019 0.00002 -0.00011 0.00010 0.00000 -0.00001 -0.00009 0.00010 -0.00005 0.00001 0.00004 0.00001 0.00006 -0.00007 0.00006 0.00001 -0.00007 -0.00001 0.00000 0.00001 -0.00031 -0.00006 0.00128 0.00086 0.00096 0.00014 0.00024 0.00041 0.00053 0.00062 0.00079 0.00022 0.00032 0.00048 0.00286 0.00282 0.00289 0.00239 0.00236 0.00243 0.00287 0.00283 0.00290 0.00019 0.00035 0.00034 0.00030 0.00045 0.00045 0.00014 0.00030 0.00029 0.00057 0.00206 0.00031 0.00180 0.00038 0.00187 -0.00034 -0.00032 -0.00185 -0.00183 0.00007 0.00014 0.00005 0.00011 -0.00008 -0.00003 -0.00005 0.00000 -0.00002 -0.00004 -0.00008 -0.00010 0.00002 -0.00007 -0.00003 -0.00012 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00010 0.00008 0.00008 -0.00013 0.00003 0.00001 -0.00006 0.00003 0.00000 -0.00010 -0.00003 -0.00008 -0.00011 0.00007 -0.00008 0.00004 -0.00008 0.00000 0.00012 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00007 -0.00001 -0.00009 -0.00004 0.00000 -0.00009 -0.00012 0.00002 0.00013 0.00006 -0.00001 -0.00002 -0.00011 0.00019 -0.00002 -0.00004 0.00002 -0.00011 -0.00004 0.00004 -0.00001 0.00010 -0.00003 0.00003 0.00004 0.00005 0.00005 -0.00014 -0.00014 -0.00009 0.00023 0.00026 -0.00019 -0.00007 0.00004 0.00010 -0.00014 0.00007 -0.00005 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00042 -0.00003 -0.00112 -0.00107 -0.00103 -0.00035 -0.00058 -0.00046 -0.00046 -0.00068 -0.00057 -0.00030 -0.00053 -0.00041 -0.00122 -0.00122 -0.00133 -0.00118 -0.00117 -0.00128 -0.00138 -0.00138 -0.00149 -0.00176 -0.00174 -0.00174 -0.00175 -0.00174 -0.00173 -0.00161 -0.00160 -0.00159 0.00125 0.00124 0.00137 0.00136 0.00141 0.00140 0.00002 0.00006 0.00003 0.00007 -0.00007 0.00001 -0.00010 -0.00003 0.00001 0.00001 0.00004 0.00004 0.00009 0.00008 0.00001 0.00000 0.00004 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00006 0.00000 0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00001 -0.00002 -0.00013 -0.00009 0.00001 -0.00068 0.00015 0.00006 -0.00006 0.00033 -0.00008 0.00000 0.00000 0.00003 -0.00007 0.00002 -0.00004 0.00002 0.00000 -0.00008 0.00000 -0.00006 0.00000 0.00002 -0.00040 0.00026 -0.00001 -0.00009 0.00015 -0.00026 -0.00007 0.00054 -0.00047 -0.00021 0.00008 -0.00002 0.00006 -0.00001 -0.00006 -0.00001 -0.00002 0.00008 0.00003 0.00008 -0.00007 -0.00001 0.00001 0.00011 -0.00012 0.00009 -0.00028 0.00025 0.00015 -0.00009 -0.00007 0.00003 0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00002 0.00005 -0.00007 0.00004 0.00004 -0.00008 -0.00004 0.00003 0.00002 -0.00073 -0.00010 0.00016 -0.00021 -0.00008 -0.00021 -0.00035 -0.00006 0.00007 -0.00006 0.00023 -0.00008 -0.00021 0.00008 0.00163 0.00160 0.00156 0.00122 0.00119 0.00114 0.00149 0.00146 0.00141 -0.00157 -0.00139 -0.00140 -0.00145 -0.00128 -0.00128 -0.00147 -0.00130 -0.00130 0.00182 0.00331 0.00168 0.00317 0.00179 0.00327 -0.00032 -0.00026 -0.00182 -0.00176 0.00001 0.00015 -0.00005 0.00009 -0.00007 -0.00002 -0.00001 0.00004 0.00007 0.00003 -0.00007 -0.00010 0.00006 -0.00009 0.00001 -0.00014 -0.00002 0.00000 0.00002 0.00003 -0.00005 -0.00006 0.00010 0.00008 2.68052 2.67881 2.63049 2.66526 2.63084 2.68188 2.70986 1.91851 2.41048 2.25955 2.95619 2.97216 2.95448 2.89904 2.07884 2.09428 2.81642 2.68774 2.69117 2.65747 2.06722 2.65052 2.06758 2.68770 2.06699 2.69244 2.06715 2.72081 1.87035 2.00266 1.89886 1.83954 1.90034 1.88553 1.93663 1.98886 1.90711 1.87529 1.95798 1.85667 1.87180 1.85081 1.87636 1.96822 1.87448 1.90183 1.98524 1.87740 1.85459 1.91780 1.87784 1.98321 1.94719 2.08630 2.09439 2.10144 2.14737 2.05433 2.08144 2.10197 2.11317 2.06803 2.10606 2.06516 2.11196 2.09337 2.10260 2.08722 2.09051 2.10506 2.08762 2.09300 2.09393 2.09625 3.14196 3.14086 0.52867 -1.60458 2.60066 -0.76668 -2.97225 1.28556 1.36577 -0.83980 -2.86518 -2.81266 1.26496 -0.76042 -3.11110 1.12195 -0.96857 0.97802 -1.07211 3.12055 -1.09499 3.13806 1.04754 -1.09662 1.00766 3.13430 1.05203 -3.12687 -1.00024 3.13395 -1.04495 1.08168 0.56755 -2.62332 2.74623 -0.44464 -1.49538 1.59693 3.05451 -0.07601 -0.03757 3.11510 -3.13129 0.00446 -0.00094 3.13482 3.13715 -0.00713 0.00620 -3.13808 -0.00438 3.13979 -3.14028 0.00389 -0.00603 3.13558 3.13832 -0.00326 0.00456 -3.13758 -3.13959 0.00146 0.00064 -3.14041 -3.14097 0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000838 0.000093 0.007413 0.002041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.130122e-06 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 2 3 4 5 6 7 7 8 9 10 10 10 11 11 11 14 15 15 16 16 17 17 18 18 19 19 20 12 12 12 13 13 13 10 24 14 21 11 12 13 14 22 23 15 16 17 18 25 19 26 20 27 20 28 21 1.4185 1.4176 1.392 1.4104 1.3922 1.4192 1.4341 1.0153 1.2756 1.1961 1.5643 1.5728 1.5635 1.5339 1.1001 1.1082 1.4904 1.4223 1.4241 1.4063 1.0939 1.4026 1.0941 1.4223 1.0938 1.4248 1.0939 1.4398 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 10 7 7 7 11 11 12 10 10 10 14 14 22 1 1 1 2 2 3 4 4 4 5 5 6 8 8 11 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 24 11 12 13 12 13 13 14 22 23 22 23 23 2 3 10 3 10 10 5 6 10 6 10 10 11 15 15 16 17 17 18 25 25 19 26 26 20 27 27 20 28 28 19 21 21 107.1861 114.729 108.797 105.4028 108.8727 108.0479 110.9646 113.9225 109.2965 107.4583 112.1795 106.38 107.2427 106.0441 107.5108 112.7712 107.4011 108.9621 113.7444 107.5623 106.264 109.8825 107.5921 113.6232 111.5724 119.5311 120.0158 120.3891 123.0263 117.7093 119.2615 120.4325 121.0752 118.4915 120.6672 118.3272 121.0054 119.9399 120.4669 119.593 119.7748 120.6091 119.6161 119.9227 119.9721 120.1052 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 9 21 20 27 -1 180.0631 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 24 24 24 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 10 10 22 22 23 23 8 8 11 11 14 14 17 17 14 14 16 16 15 15 25 25 15 15 26 26 16 16 27 27 17 17 28 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 12 13 14 22 23 14 22 23 14 22 23 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 15 8 15 8 15 16 17 16 17 18 25 18 25 19 26 19 26 20 27 20 27 20 28 20 28 19 21 19 21 18 21 18 30.2812 -91.9238 149.0113 -43.9153 -170.2775 73.6605 78.2487 -48.1135 -164.1755 -161.1491 72.4887 -43.5733 -178.3463 64.1913 -55.5843 55.9668 -61.4956 178.7288 -62.8235 179.7141 59.9386 -62.7421 57.8147 179.6619 60.3603 -179.0829 -57.2358 179.6465 -59.7967 62.0504 32.414 -150.4947 157.2512 -25.6574 -85.7817 91.3097 175.0288 -4.3401 -2.0485 178.5827 -179.4104 0.2473 -0.0509 179.6068 179.7493 -0.4073 0.3558 -179.8007 -0.2547 179.8949 -179.9211 0.2285 -0.3491 179.6606 179.8117 -0.1787 0.262 -179.7701 -179.8863 0.0816 0.0394 -179.9284 -179.9702 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.12431919999983 AuxInfo=1/0/N:18,19,16,17,11,21,20,15,14,10,12,13,1,2,3,4,5,6,9,8,7/E:(1,2)(3,4)(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,19.1,20.1/rA:28FFFFFFOO1N1CCCCC3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;;;;;s7;s10;s1s2s3s10;s4s5s6s10;s8s11;s14;s15;s15;s16;s17;s18s19;s9s20;s11;s11;s7;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265971 0.000000 2.266362 2.264605 0.000000 4.334617 4.869451 4.322781 0.000000 3.599077 4.313831 2.778090 2.261013 0.000000 2.780588 4.307112 3.574816 2.264063 2.268665 0.000000 3.710115 2.872058 2.871080 2.806380 2.816812 3.659311 0.000000 4.524605 3.065735 4.612347 4.469038 5.213202 5.130466 2.625809 0.000000 8.950881 8.497521 10.570774 10.598895 11.600969 10.144012 9.904588 7.651646 0.000000 2.492113 2.434744 2.484736 2.435971 2.475662 2.467704 1.433769 2.907562 9.261949 0.000000 2.937540 2.925307 3.815373 2.900170 3.797959 2.901689 2.527280 2.429821 7.899297 1.565022 0.000000 1.418368 1.417654 1.391996 3.821200 3.016693 3.016509 2.443560 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13104 0.86122 1.03203 0.90990 1.38620 1.28824 1.23265 0.48795 0.43454 0.39125 1.13103 0.86122 1.03186 0.91108 1.25306 1.24046 1.41463 0.41360 0.40623 0.49277 1.13104 0.86119 1.03554 0.90426 1.16423 1.34959 1.39519 0.34847 0.45536 0.47106 1.13103 0.86121 1.03286 0.90814 1.41165 1.35054 1.14626 0.49862 0.45609 0.34882 1.13104 0.86119 1.03498 0.90737 1.12101 1.38805 1.39983 0.32013 0.46878 0.48436 1.13104 0.86122 1.03165 0.91229 1.40183 1.23332 1.27213 0.49279 0.39579 0.42368 1.13232 0.85941 0.94354 0.92671 1.17332 1.13837 1.13629 0.38174 0.35415 0.35873 1.13251 0.85917 0.96945 0.89030 1.29957 1.06552 1.00862 0.43698 0.27598 0.31619 1.16051 0.82956 0.95956 0.77793 1.04342 0.81287 0.82363 0.15612 0.21674 0.21715 1.17442 0.81394 0.74013 0.54423 0.88472 0.82598 0.81620 0.08046 0.07089 0.03522 1.17416 0.81409 0.71407 0.71958 0.84520 0.90631 0.96000 0.07927 0.15299 0.25682 1.17491 0.81374 0.81996 0.29380 0.69229 0.73317 0.84692 0.07396 0.08727 0.07632 1.17488 0.81374 0.81475 0.30111 0.79311 0.79741 0.68895 0.07442 0.08619 0.08298 1.17466 0.81369 0.79315 0.37486 0.93259 0.79627 0.71658 0.00572 0.08757 0.10902 1.17436 0.81386 0.75554 0.46839 0.89459 0.90301 0.81017 -0.09143 -0.18837 0.13890 1.17439 0.81396 0.75437 0.57571 0.93186 0.90655 0.77054 0.08058 0.12398 0.18589 1.17440 0.81398 0.75767 0.56224 0.91476 0.92207 0.76683 0.03889 0.16746 0.19755 1.17440 0.81397 0.75403 0.57868 0.90991 0.91158 0.78477 0.07695 0.15461 0.21627 1.17440 0.81398 0.75446 0.58658 0.93480 0.89749 0.77333 0.12060 0.12054 0.18705 1.17436 0.81404 0.76106 0.39554 0.87340 0.91907 0.81841 -0.08447 -0.20526 0.12872 1.17459 0.81365 0.78699 0.33764 0.93881 0.78886 0.79891 0.13671 0.25632 0.21241 0.50746 0.21369 0.49798 0.19875 0.44796 0.16066 0.51510 0.24424 0.50745 0.20182 0.51134 0.21957 0.51114 0.21833 -2.8345 1.4167 1.1212 3.3613 -162.0677 -114.9692 -123.5354 4.8893 -6.3563 -1.5102 -28.5436 18.5549 9.9887 4.8893 -6.3563 -1.5102 209.5290 -3.0977 -6.5425 -28.4598 -34.6082 35.1877 -0.3946 0.3316 -1.1891 7.6183 -10317.7870 -889.5280 -795.4641 174.6220 -416.4910 -75.5064 -4.7170 -39.2594 19.9418 -1401.9553 -1496.5881 -281.9980 -17.5635 -11.1041 -25.9162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.12431919999983 AuxInfo=1/0/N:18,19,16,17,11,21,20,15,14,10,12,13,1,2,3,4,5,6,9,8,7/E:(1,2)(3,4)(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,19.1,20.1/rA:28FFFFFFOO1N1CCCCC3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;;;;;s7;s10;s1s2s3s10;s4s5s6s10;s8s11;s14;s15;s15;s16;s17;s18s19;s9s20;s11;s11;s7;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265618 0.000000 2.266673 2.264384 0.000000 4.332701 4.870169 4.324244 0.000000 3.597508 4.315246 2.780306 2.261047 0.000000 2.777396 4.305533 3.575809 2.263732 2.268623 0.000000 3.712089 2.878026 2.871756 2.804786 2.814425 3.658502 0.000000 4.509640 3.038447 4.590017 4.480672 5.209496 5.131218 2.622997 0.000000 9.034696 8.577724 10.645966 10.559966 11.615658 10.153578 9.911044 7.641716 0.000000 2.492497 2.435589 2.484809 2.435882 2.475299 2.467845 1.434064 2.901711 9.277886 0.000000 2.939339 2.922798 3.814580 2.899943 3.797876 2.904093 2.525925 2.430809 7.892589 1.564266 0.000000 1.418450 1.417588 1.391988 3.821291 3.017178 3.015588 2.446144 3.579237 9.330558 1.572766 2.551886 0.000000 3.047389 3.816559 3.023528 1.410385 1.392190 1.419201 2.385796 4.296430 10.350230 1.563476 2.531165 2.584116 0.000000 3.824223 2.907751 4.513084 4.167793 5.037028 4.421116 2.965499 1.275563 6.961466 2.597278 1.533932 3.254836 3.905568 0.000000 4.529962 3.768121 5.652816 5.396871 6.355729 5.373245 4.447561 2.397977 5.472392 3.928909 2.624345 4.318368 5.147979 1.490385 0.000000 4.605203 4.494662 6.200581 5.709625 6.743871 5.305317 5.340632 3.700982 4.909899 4.498579 3.044669 4.811274 5.449352 2.560221 1.422275 0.000000 5.666385 4.473400 6.562670 6.594431 7.507091 6.730749 5.277082 2.796482 4.907941 5.039528 3.905452 5.323319 6.379043 2.494660 1.424147 2.455850 0.000000 5.764374 5.638091 7.462286 7.075363 8.128655 6.596674 6.707658 4.851665 3.566471 5.890589 4.450904 6.086697 6.834753 3.840021 2.454917 1.406260 2.830853 0.000000 6.641701 5.616404 7.762192 7.808135 8.771407 7.790912 6.654271 4.198522 3.569593 6.312024 5.079198 6.496291 7.596952 3.795178 2.456230 2.834955 1.402583 2.464717 0.000000 6.688323 6.124508 8.165465 8.022245 9.051298 7.738262 7.277879 5.055466 2.635843 6.676999 5.304078 6.829573 7.798983 4.325814 2.836551 2.448886 2.445834 1.422312 1.424807 0.000000 7.947211 7.448970 9.509863 9.401608 10.447443 9.042029 8.715993 6.463331 1.196064 8.094759 6.713307 8.185020 9.186450 5.765476 4.276329 3.763706 3.761881 2.478311 2.482130 1.439780 0.000000 2.489006 3.129724 4.000704 3.421434 4.132452 2.679984 3.439503 3.316740 7.558159 2.189644 1.100120 2.676986 2.859674 2.199389 2.763455 2.682121 4.156659 4.026591 5.129854 5.081354 6.418325 0.000000 3.852899 3.982499 4.618613 2.391052 3.934583 2.986882 2.876249 2.883613 8.188402 2.171478 1.108242 3.485141 2.592317 2.130716 3.099667 3.400662 4.350331 4.755985 5.477462 5.648586 7.027048 1.777992 0.000000 4.123117 2.834329 3.510855 3.478313 3.812698 4.374890 1.015277 1.717237 9.251867 1.986892 2.506779 2.876775 3.215440 2.387028 3.837500 4.921002 4.477612 6.224237 5.876271 6.631934 8.061808 3.517853 2.894104 0.000000 4.098767 4.505104 5.878881 5.111612 6.153992 4.474181 5.192619 4.078308 5.713039 4.140633 2.702630 4.502453 4.833474 2.816632 2.196767 1.093949 3.456644 2.154527 3.928750 3.431085 4.630878 2.047702 2.975777 4.974414 0.000000 5.975069 4.422769 6.493414 6.697131 7.514072 7.064632 5.022349 2.428284 5.742836 5.080083 4.190244 5.384792 6.502791 2.660310 2.168877 3.437860 1.094119 3.924685 2.178378 3.446343 4.656756 4.664928 4.641236 4.108836 4.351785 0.000000 6.171118 6.381922 8.062710 7.552947 8.620221 6.875978 7.485546 5.827811 3.540374 6.535324 5.094948 6.695753 7.313656 4.732013 3.448800 2.175730 3.924605 1.093803 3.453207 2.180808 2.698053 4.493310 5.332567 7.096149 2.482780 5.018478 0.000000 7.569394 6.347505 8.547744 8.736120 9.669327 8.810538 7.401327 4.850792 3.545276 7.196884 6.044594 7.343710 8.539368 4.668122 3.450763 3.928793 2.173997 3.453048 1.093889 2.183375 2.703666 6.166923 6.440844 6.551794 5.022521 2.523173 4.352464 0.000000 0.6772710 0.1368899 0.1348669 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= 216 216 216 216 216 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9870 NPrTT= 52465 LenC2= 8263 LenP2D= 26868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.46D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1263.98738159569 -1263.81091157268 0.176470023017 -1264.27234550891 -0.461433936235 -1264.27857070391 -0.006225194994 -1264.34891384043 -0.070343136522 -1264.35421905989 -0.005305219458 -1264.35593575506 -0.001716695169 -1264.35619023014 -0.000254475089 -1264.35620250468 -0.000012274534 -1264.35630456986 -0.000102065184 -1264.35630448169 0.000000088170 -1264.35630488811 -0.000000406423 -1264.35630490942 -0.000000021305 -1264.35630499335 -0.000000083929 -1264.35630499763 -0.000000004281 -1264.35630499784 -0.000000000205 -1264.35630499792 -0.000000000080 -1264.35630499793 -0.000000000015 -1264.35630500 18 1.258767386405e+03 -6.468764548592e+03 2.199966876246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11516651e+00 5.57377047e-01 4.41122664e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 9 9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.000044264 0.000006750 -0.000006065 -0.000035596 0.000026827 -0.000013933 -0.000018260 -0.000047190 0.000023757 -0.000011512 0.000011550 -0.000010441 -0.000000003 -0.000008013 0.000015725 0.000010552 -0.000012945 -0.000015406 0.000071751 0.000190128 0.000169145 0.000037299 -0.000192639 -0.000280820 0.016523257 -0.001902435 0.004109109 0.000008222 -0.000047998 0.000003862 -0.000029919 0.000084827 0.000259450 -0.000058293 -0.000023026 0.000004451 -0.000009874 0.000018050 -0.000074427 0.000022664 -0.000011270 -0.000097857 0.000003776 0.000092957 0.000205125 -0.000015284 -0.000052030 -0.000207826 -0.000111481 0.000071946 0.000187119 0.000177498 0.000189143 -0.000058763 0.000088895 -0.000220713 0.000112272 -0.000352574 0.000036199 -0.000093338 -0.016341748 0.001890675 -0.004052735 0.000065457 0.000004603 -0.000020862 -0.000073565 0.000016665 -0.000003663 0.000007795 -0.000115702 -0.000121932 -0.000008805 -0.000005256 -0.000026304 -0.000003493 -0.000004629 -0.000010683 0.000006147 -0.000011911 -0.000009694 0.000002829 0.000015436 0.000014734 0.016523257 0.002630707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1264.35647561830 -1264.35651532650 -0.000039708197 -1264.35651297181 0.000002354685 -1264.35651591599 -0.000002944177 -1264.35651598339 -0.000000067402 -1264.35651601286 -0.000000029470 -1264.35651601759 -0.000000004727 -1264.35651601833 -0.000000000744 -1264.35651601840 -0.000000000061 -1264.35651601840 -0.000000000005 -1264.35651602 10 1.258797639943e+03 -6.466561581518e+03 2.198851986442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.331343 -24.331323 -24.330574 -24.330471 -24.329827 -24.329814 -18.819040 -18.799539 -14.050913 -10.181279 -10.179418 -10.058442 -10.055515 -9.999737 -9.981090 -9.979030 -9.974986 -9.973228 -9.971406 -9.969300 -9.964889 -1.222108 -1.217050 -1.144654 -1.141342 -1.140810 -1.137829 -1.018763 -0.984556 -0.871888 -0.843124 -0.796379 -0.765692 -0.739962 -0.716024 -0.674211 -0.655504 -0.614768 -0.605773 -0.571732 -0.566586 -0.553718 -0.549297 -0.542586 -0.539422 -0.529178 -0.506210 -0.486538 -0.479621 -0.467063 -0.456664 -0.440397 -0.433825 -0.431212 -0.420617 -0.416832 -0.414138 -0.410884 -0.405203 -0.397204 -0.393975 -0.390903 -0.382520 -0.380980 -0.377351 -0.375754 -0.371245 -0.367866 -0.365231 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13104 0.86122 1.03201 0.90986 1.38772 1.28365 1.23574 0.48906 0.43200 0.39302 1.13103 0.86122 1.03190 0.91106 1.25680 1.23739 1.41397 0.41548 0.40441 0.49221 1.13104 0.86119 1.03552 0.90431 1.15843 1.35317 1.39741 0.34519 0.45760 0.47220 1.13103 0.86121 1.03286 0.90817 1.41136 1.35502 1.14207 0.49865 0.45835 0.34646 1.13104 0.86119 1.03497 0.90741 1.11647 1.39093 1.40148 0.31766 0.47027 0.48540 1.13104 0.86122 1.03165 0.91227 1.40210 1.22909 1.27612 0.49310 0.39326 0.42597 1.13232 0.85940 0.94355 0.92718 1.17523 1.12809 1.14446 0.38255 0.34363 0.36856 1.13251 0.85918 0.96924 0.89025 1.29990 1.06761 1.00669 0.43813 0.27041 0.32190 1.16049 0.82957 0.95816 0.77284 1.05085 0.81489 0.82292 0.15356 0.21386 0.21472 1.17442 0.81394 0.74006 0.54392 0.88608 0.82483 0.81638 0.07887 0.07066 0.03607 1.17416 0.81409 0.71398 0.71896 0.84393 0.90731 0.96057 0.07729 0.15387 0.25673 1.17491 0.81374 0.81994 0.29458 0.69232 0.72986 0.85017 0.07379 0.08743 0.07704 1.17488 0.81374 0.81478 0.30068 0.79007 0.79940 0.69010 0.07428 0.08623 0.08337 1.17466 0.81368 0.79325 0.37307 0.93304 0.80349 0.70871 0.00398 0.07924 0.11653 1.17436 0.81385 0.75521 0.47118 0.89544 0.89783 0.81408 -0.09410 -0.16885 0.12539 1.17439 0.81395 0.75441 0.57611 0.93398 0.89783 0.77692 0.08175 0.12573 0.18144 1.17440 0.81398 0.75762 0.56212 0.91690 0.91316 0.77363 0.03413 0.16994 0.19851 1.17440 0.81397 0.75399 0.57881 0.91094 0.90448 0.79098 0.07464 0.15951 0.21450 1.17440 0.81398 0.75434 0.58695 0.93771 0.88962 0.77840 0.12104 0.12357 0.18383 1.17436 0.81404 0.76098 0.39664 0.87472 0.91328 0.82261 -0.08601 -0.18653 0.11295 1.17458 0.81364 0.78636 0.33143 0.94196 0.79260 0.80040 0.13948 0.25247 0.21378 0.50761 0.21469 0.49782 0.19795 0.44797 0.16016 0.51516 0.24645 0.50735 0.20085 0.51135 0.21962 0.51118 0.21837 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F F F F O O N C C C C C C C C C C C C H H H H H H H -0.155315 -0.155466 -0.116070 -0.145177 -0.116822 -0.155823 -0.404990 -0.255821 0.008144 0.014773 -0.620877 0.386227 0.372468 0.200341 0.315611 -0.316512 -0.314386 -0.376229 -0.363848 0.402973 -0.246688 0.277708 0.304235 0.391869 0.238393 0.291805 0.269026 0.270450 0.00000 -1.14485519e+00 5.27993817e-01 4.16667437e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9099 1.3420 1.0591 3.3750 -162.1547 -115.6395 -122.8789 5.0722 -6.2699 -2.0466 -28.5970 17.9182 10.6788 5.0722 -6.2699 -2.0466 208.8912 -4.6545 -7.3419 -27.1362 -37.8204 32.2541 -3.8748 -0.6993 -1.8344 8.7926 -10386.0553 -892.5211 -791.4104 196.9318 -386.2377 -74.9738 -3.0363 -28.1412 19.7219 -1415.2475 -1493.5453 -279.1673 -21.3642 -7.9256 -24.5155 0 -1264.356516 4.447E-9 1.364E-4 -21.2611884,13.3217292,7.9394592,3.7710508,-4.6615476,-1.5215895 C01[X(C12H7F6N1O2)] -1.1448552 0.5279938 0.4166674 @ 0.000008795 0.000037476 -0.000032365 0.000038433 0.000044110 -0.000019725 0.000003814 -0.000017153 -0.000026617 -0.000025220 0.000020925 -0.000005154 -0.000008352 0.000017763 0.000006230 -0.000018176 -0.000018171 -0.000020954 0.000159161 0.000058186 -0.000028680 -0.000145546 -0.000040768 0.000024562 0.000813021 -0.000084302 0.000184675 -0.000010558 0.000004017 0.000036050 0.000035270 0.000015324 -0.000055977 -0.000021546 -0.000106272 0.000050159 0.000033294 -0.000073409 0.000009232 -0.000113964 0.000098331 0.000150009 0.000021620 -0.000078497 -0.000025848 0.000009327 0.000001973 0.000012437 0.000021829 0.000017039 -0.000017282 -0.000015764 -0.000026832 0.000009449 0.000005016 0.000026291 0.000009552 0.000007133 0.000032281 -0.000011064 -0.000815701 0.000077158 -0.000176488 0.000045405 -0.000017079 0.000016845 0.000011786 -0.000002350 0.000009301 -0.000016785 0.000013734 -0.000090628 -0.000010820 -0.000012914 -0.000009624 0.000005748 0.000005768 0.000005189 -0.000008844 -0.000003758 -0.000000072 -0.000008377 0.000011130 -0.000003214 304.12431919999983 AuxInfo=1/0/N:18,19,16,17,11,21,20,15,14,10,12,13,1,2,3,4,5,6,9,8,7/E:(1,2)(3,4)(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,19.1,20.1/rA:28FFFFFFOO1N1CCCCC3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;;;;;s7;s10;s1s2s3s10;s4s5s6s10;s8s11;s14;s15;s15;s16;s17;s18s19;s9s20;s11;s11;s7;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000294107 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H7F6NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.12431919999983 0 1 AuxInfo=1/0/N:18,19,16,17,11,21,20,15,14,10,12,13,1,2,3,4,5,6,9,8,7/E:(1,2)(3,4)(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,19.1,20.1/rA:28FFFFFFOO1N1CCCCC3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;;;;;s7;s10;s1s2s3s10;s4s5s6s10;s8s11;s14;s15;s15;s16;s17;s18s19;s9s20;s11;s11;s7;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16167.inp" -scrdir="/scratch/" chk=000294107-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 000294107 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 19 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000810 0.000140 0.040367 0.012463 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.641687e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1744.5553972400 224 532 224 78 78 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.12431919999983 AuxInfo=1/0/N:18,19,16,17,11,21,20,15,14,10,12,13,1,2,3,4,5,6,9,8,7/E:(1,2)(3,4)(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,19.1,20.1/rA:28FFFFFFOO1N1CCCCC3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;;;;;s7;s10;s1s2s3s10;s4s5s6s10;s8s11;s14;s15;s15;s16;s17;s18s19;s9s20;s11;s11;s7;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265618 0.000000 2.266674 2.264384 0.000000 4.332701 4.870168 4.324244 0.000000 3.597509 4.315247 2.780307 2.261048 0.000000 2.777396 4.305533 3.575809 2.263732 2.268623 0.000000 3.712089 2.878025 2.871755 2.804786 2.814425 3.658503 0.000000 4.509641 3.038446 4.590017 4.480672 5.209497 5.131219 2.622997 0.000000 9.034696 8.577724 10.645966 10.559965 11.615659 10.153579 9.911044 7.641716 0.000000 2.492497 2.435588 2.484809 2.435881 2.475299 2.467845 1.434064 2.901712 9.277887 0.000000 2.939339 2.922798 3.814581 2.899943 3.797877 2.904094 2.525926 2.430810 7.892588 1.564266 0.000000 1.418451 1.417588 1.391988 3.821291 3.017178 3.015588 2.446144 3.579238 9.330559 1.572767 2.551887 0.000000 3.047389 3.816559 3.023528 1.410385 1.392190 1.419202 2.385797 4.296431 10.350230 1.563475 2.531165 2.584116 0.000000 3.824223 2.907750 4.513084 4.167793 5.037028 4.421117 2.965499 1.275563 6.961466 2.597279 1.533932 3.254836 3.905568 0.000000 4.529962 3.768120 5.652816 5.396870 6.355730 5.373246 4.447561 2.397977 5.472393 3.928909 2.624344 4.318369 5.147979 1.490385 0.000000 4.605203 4.494662 6.200582 5.709624 6.743872 5.305317 5.340632 3.700982 4.909899 4.498580 3.044668 4.811275 5.449353 2.560221 1.422276 0.000000 5.666384 4.473400 6.562670 6.594430 7.507091 6.730749 5.277082 2.796482 4.907941 5.039528 3.905452 5.323319 6.379043 2.494660 1.424146 2.455850 0.000000 5.764374 5.638090 7.462286 7.075363 8.128655 6.596675 6.707658 4.851665 3.566472 5.890589 4.450903 6.086697 6.834753 3.840021 2.454917 1.406260 2.830853 0.000000 6.641701 5.616404 7.762193 7.808135 8.771407 7.790912 6.654271 4.198522 3.569593 6.312025 5.079198 6.496292 7.596952 3.795179 2.456230 2.834955 1.402583 2.464716 0.000000 6.688323 6.124508 8.165465 8.022245 9.051299 7.738263 7.277879 5.055467 2.635843 6.677000 5.304079 6.829574 7.798984 4.325814 2.836552 2.448887 2.445834 1.422312 1.424807 0.000000 7.947211 7.448970 9.509863 9.401607 10.447444 9.042030 8.715993 6.463331 1.196064 8.094759 6.713307 8.185021 9.186450 5.765476 4.276329 3.763706 3.761881 2.478311 2.482129 1.439779 0.000000 2.489005 3.129724 4.000704 3.421434 4.132453 2.679985 3.439502 3.316741 7.558160 2.189644 1.100120 2.676986 2.859674 2.199389 2.763455 2.682122 4.156659 4.026592 5.129854 5.081354 6.418325 0.000000 3.852899 3.982498 4.618614 2.391052 3.934584 2.986883 2.876249 2.883613 8.188402 2.171479 1.108242 3.485142 2.592318 2.130716 3.099667 3.400662 4.350331 4.755985 5.477462 5.648586 7.027048 1.777993 0.000000 4.123117 2.834328 3.510855 3.478313 3.812698 4.374890 1.015277 1.717237 9.251867 1.986892 2.506779 2.876775 3.215440 2.387028 3.837499 4.921002 4.477611 6.224236 5.876271 6.631934 8.061807 3.517852 2.894104 0.000000 4.098767 4.505103 5.878881 5.111612 6.153993 4.474182 5.192619 4.078309 5.713038 4.140633 2.702630 4.502454 4.833474 2.816632 2.196767 1.093949 3.456644 2.154527 3.928749 3.431085 4.630878 2.047703 2.975777 4.974414 0.000000 5.975069 4.422769 6.493414 6.697131 7.514073 7.064632 5.022349 2.428284 5.742836 5.080084 4.190244 5.384792 6.502791 2.660310 2.168877 3.437861 1.094119 3.924684 2.178378 3.446343 4.656756 4.664928 4.641236 4.108835 4.351785 0.000000 6.171118 6.381922 8.062710 7.552947 8.620221 6.875979 7.485545 5.827811 3.540374 6.535324 5.094947 6.695754 7.313656 4.732013 3.448801 2.175730 3.924605 1.093802 3.453206 2.180807 2.698052 4.493310 5.332567 7.096148 2.482779 5.018478 0.000000 7.569394 6.347504 8.547743 8.736120 9.669327 8.810539 7.401326 4.850792 3.545276 7.196884 6.044594 7.343710 8.539368 4.668122 3.450763 3.928793 2.173997 3.453048 1.093889 2.183375 2.703666 6.166923 6.440844 6.551794 5.022520 2.523172 4.352464 0.000000 C12H7F6NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.12431919999983 AuxInfo=1/0/N:18,19,16,17,11,21,20,15,14,10,12,13,1,2,3,4,5,6,9,8,7/E:(1,2)(3,4)(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,19.1,20.1/rA:28FFFFFFOO1N1CCCCC3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;;;;;s7;s10;s1s2s3s10;s4s5s6s10;s8s11;s14;s15;s15;s16;s17;s18s19;s9s20;s11;s11;s7;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6772710 0.1368899 0.1348669 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= 9870 NPrTT= 52465 LenC2= 8263 LenP2D= 26868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.46D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1263.98693819187 -1263.81122466761 0.175713524262 -1264.27394520880 -0.462720541194 -1264.28706549923 -0.013120290423 -1264.35006542051 -0.062999921284 -1264.35499138592 -0.004925965415 -1264.35620693590 -0.001215549978 -1264.35644006910 -0.000233133194 -1264.35645215494 -0.000012085843 -1264.35653865987 -0.000086504932 -1264.35653860185 0.000000058022 -1264.35653898980 -0.000000387953 -1264.35653901920 -0.000000029394 -1264.35653908928 -0.000000070088 -1264.35653909325 -0.000000003969 -1264.35653909344 -0.000000000190 -1264.35653909347 -0.000000000025 -1264.35653909348 -0.000000000013 -1264.35653909 18 1.258797521492e+03 -6.466561271361e+03 2.198851813535e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 939524096 MDV= 621819311 LenX= 621819311 LenY= 621768694 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= 25200 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236461. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.31D-14 1.15D-09 XBig12= 5.81D+02 1.93D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.31D-14 1.15D-09 XBig12= 2.85D+02 5.11D+00. 84 vectors produced by pass 2 Test12= 1.31D-14 1.15D-09 XBig12= 1.60D+00 1.71D-01. 84 vectors produced by pass 3 Test12= 1.31D-14 1.15D-09 XBig12= 3.03D-03 5.35D-03. 77 vectors produced by pass 4 Test12= 1.31D-14 1.15D-09 XBig12= 1.05D-06 8.29D-05. 21 vectors produced by pass 5 Test12= 1.31D-14 1.15D-09 XBig12= 1.14D-10 7.88D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.15D-09 XBig12= 2.15D-14 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 437 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.189 11.376 119.264 22.789 23.201 95.999 439.663 41.304 251.275 66.875 78.406 180.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1980.200S 2018-04-27T12:56:06.000+02:00 -24.33135 -24.33133 -24.33058 -24.33047 -24.32983 -24.32982 -18.81904 -18.79954 -14.05091 -10.18128 -10.17942 -10.05844 -10.05552 -9.99974 -9.98109 -9.97903 -9.97499 -9.97323 -9.97141 -9.96930 -9.96489 -1.22211 -1.21705 -1.14466 -1.14134 -1.14081 -1.13783 -1.01876 -0.98455 -0.87189 -0.84313 -0.79638 -0.76569 -0.73996 -0.71603 -0.67421 -0.65550 -0.61477 -0.60577 -0.57173 -0.56659 -0.55372 -0.54930 -0.54259 -0.53942 -0.52918 -0.50621 -0.48654 -0.47962 -0.46706 -0.45666 -0.44040 -0.43382 -0.43121 -0.42062 -0.41683 -0.41414 -0.41089 -0.40520 -0.39721 -0.39398 -0.39090 -0.38252 -0.38098 -0.37735 -0.37576 -0.37125 -0.36787 -0.36523 -0.36305 -0.34258 -0.33270 -0.33165 -0.32630 -0.28889 -0.28096 -0.27257 -0.26772 -0.16124 -0.09660 -0.08606 -0.04581 -0.03215 -0.00962 0.00216 0.01520 0.01818 0.02136 0.03680 0.03806 0.05726 0.06592 0.07690 0.08617 0.10566 0.10872 0.11302 0.11428 0.13064 0.14818 0.15261 0.15864 0.16557 0.17486 0.17974 0.20349 0.21426 0.22076 0.22403 0.23618 0.24184 0.24707 0.25614 0.25960 0.26618 0.28442 0.28900 0.29899 0.30290 0.31698 0.32212 0.32425 0.32735 0.33070 0.34378 0.34974 0.35613 0.37084 0.38040 0.38646 0.39294 0.39686 0.40370 0.41527 0.42492 0.43223 0.43779 0.46315 0.47941 0.48066 0.49393 0.50797 0.55909 0.56551 0.58363 0.59340 0.59691 0.60367 0.63420 0.65569 0.67153 0.68532 0.69796 0.70622 0.73296 0.73633 0.74351 0.76758 0.78048 0.80459 0.81318 0.83576 0.84055 0.85889 0.87986 0.88681 0.90211 0.91422 0.92130 0.93407 0.96537 0.97139 0.98089 0.99458 1.00379 1.01127 1.02165 1.03810 1.04535 1.06119 1.07340 1.08185 1.09700 1.11113 1.12907 1.14514 1.17201 1.18861 1.19963 1.21382 1.26669 1.31277 1.33530 1.38796 1.42809 1.64705 1.71672 1.81094 1.83664 1.91925 1.93739 2.10804 2.13600 22.19971 22.27539 22.34326 22.43382 22.49030 22.51046 22.51612 22.60565 22.60763 22.63124 22.67775 22.72343 31.44829 41.49459 41.53255 52.88199 52.90307 52.94600 52.95080 53.01243 53.02494 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F F F F O O N C C C C C C C C C C C C H H H H H H H -0.155304 -0.155465 -0.116054 -0.145161 -0.116815 -0.155814 -0.404945 -0.255804 0.008144 0.014715 -0.620867 0.386195 0.372436 0.200302 0.315645 -0.316551 -0.314402 -0.376230 -0.363825 0.402953 -0.246684 0.277719 0.304267 0.391870 0.238395 0.291813 0.269027 0.270443 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 18 19 20 21 F F F F F F O O N C C C C C C C C C C C C -0.155304 -0.155465 -0.116054 -0.145161 -0.116815 -0.155814 -0.013075 -0.255804 0.008144 0.014715 -0.038881 0.386195 0.372436 0.200302 0.315645 -0.078156 -0.022589 -0.107203 -0.093383 0.402953 -0.246684 0.00000 1.12844385e+00 5.68462505e-01 -4.07942855e-01 2.39189175e+02 1.13756781e+01 1.19264156e+02 2.27890477e+01 2.32007409e+01 9.59993344e+01 -9.4539 -3.0290 -0.0004 0.0003 0.0007 2.1371 9.8636 26.5520 28.4264 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3537 26.4522 28.2718 53.7442 71.5184 81.6439 101.1816 134.5988 150.9543 200.8867 202.9993 207.2059 217.4196 250.7782 281.2015 289.5740 309.3638 311.8627 341.1443 392.7227 397.0930 405.0672 433.3136 457.7453 463.8690 487.0154 533.1123 539.3150 553.0673 565.2813 575.8953 616.0295 631.0314 638.3056 682.9910 724.7583 732.3812 764.2719 792.6546 848.7884 856.2431 875.0664 924.8168 981.2959 984.8952 992.8619 999.4992 1009.4056 1013.7137 1049.8793 1060.0032 1088.1777 1104.0923 1126.0613 1154.8491 1170.2291 1192.3940 1209.6529 1242.3017 1271.7436 1309.3202 1340.9287 1367.8264 1414.1775 1422.0086 1435.1307 1495.6746 1542.1856 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