Gaussian 09 GINC-KIMIK2029 CBGUSER 000036951 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.0855191999999 0 1 AuxInfo=1/0/N:16,17,14,10,15,11,9,12,13,1,2,3,4,5,6,8,7/E:(1,2)(8,9)(10,11,12,13,14,15)/CRV:3.3,5.3/rA:29FFFFFFOOCCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s2s3s9;s4s5s6s9;s11;s14;s15;s15;s10;s10;s11;s14;s7;s8;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12554.inp" -scrdir="/scratch/" chk=000036951.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036951 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 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 8 9 9 9 10 10 10 11 11 14 14 15 15 16 16 16 17 17 17 12 12 12 13 13 13 9 22 11 23 10 12 13 11 18 19 14 20 15 21 16 17 24 25 26 27 28 29 1.3515 1.3523 1.3516 1.3495 1.3529 1.3517 1.4274 0.9717 1.4326 0.9725 1.5486 1.5309 1.5263 1.5419 1.1 1.099 1.5028 1.0905 1.3468 1.0903 1.5061 1.502 1.0951 1.0949 1.0951 1.0955 1.0914 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 11 7 7 7 10 10 12 9 9 9 11 11 18 8 8 8 10 10 14 1 1 1 2 2 3 4 4 4 5 5 6 11 11 15 14 14 16 15 15 15 24 24 25 15 15 15 27 27 28 7 8 9 9 9 9 9 9 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 16 16 16 17 17 17 17 17 17 22 23 10 12 13 12 13 13 11 18 19 18 19 19 10 14 20 14 20 20 2 3 9 3 9 9 5 6 9 6 9 9 15 21 21 16 17 17 24 25 26 25 26 26 27 28 29 28 29 29 108.5581 107.5689 110.1051 107.2874 107.4481 109.1319 112.6977 110.021 117.99 108.7046 109.0026 107.5166 107.8603 105.0073 107.8196 106.4185 105.9713 113.4059 109.9819 112.7824 107.4826 107.5178 111.4977 107.2764 111.2582 111.5835 106.8594 107.5634 112.159 107.4015 111.2931 111.3084 128.3357 114.1504 117.5124 120.2539 125.5467 114.1988 110.1701 110.298 112.4728 108.5471 107.582 107.6385 110.0336 113.6989 110.0669 106.6138 108.2393 107.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 22 22 22 23 23 23 7 7 7 12 12 12 13 13 13 7 7 7 10 10 10 13 13 13 7 7 7 10 10 10 12 12 12 9 9 9 18 18 18 19 19 19 8 8 10 10 20 20 11 11 21 21 14 14 14 17 17 17 14 14 14 16 16 16 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 15 15 15 15 9 9 9 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 12 13 10 14 20 11 18 19 11 18 19 11 18 19 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 14 20 8 14 20 8 14 20 15 21 15 21 15 21 16 17 16 17 24 25 26 24 25 26 27 28 29 27 28 29 86.834 -154.5167 -36.2437 60.3739 -177.6398 -57.3591 -62.4861 60.1841 174.1212 -179.998 -57.3278 56.6093 57.4614 -179.8684 -65.9313 -59.2789 60.7001 -179.5248 59.9971 179.9762 -60.2487 -175.8707 -55.8916 63.8835 -178.5221 61.8198 -57.9523 60.0093 -59.6488 -179.4208 -62.031 178.3109 58.5388 -179.0213 63.4201 -63.9077 57.7095 -59.8491 172.8231 -55.0573 -172.6159 60.0563 116.0609 -64.4049 -125.5677 53.9665 0.2829 179.8171 178.7617 -1.5205 -0.7591 178.9587 -120.933 119.2541 -0.9196 59.3187 -60.4941 179.3321 -127.9375 -8.4379 112.8616 51.7953 171.2949 -67.4057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 152 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7297 LenP2D= 24167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.75D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00420 0.00533 0.00544 0.00687 0.00710 0.00776 0.01260 0.01384 0.01431 0.02176 0.02856 0.03729 0.04577 0.04873 0.05391 0.05816 0.06560 0.06865 0.06984 0.07289 0.07331 0.07409 0.07730 0.08299 0.08372 0.08614 0.08758 0.09232 0.13081 0.15211 0.15668 0.15979 0.15998 0.15999 0.16002 0.16043 0.16264 0.16508 0.16906 0.17504 0.18029 0.20916 0.22486 0.23583 0.24427 0.24968 0.25018 0.25086 0.25228 0.25579 0.26724 0.27748 0.27999 0.29506 0.31724 0.31884 0.32225 0.33041 0.33694 0.33743 0.33963 0.34198 0.34229 0.34247 0.34273 0.34626 0.34775 0.34891 0.38103 0.42283 0.42640 0.45587 0.46135 0.52950 0.53447 0.54457 0.54624 0.54763 0.54996 0.57905 RFO step: Lambda=-6.71915754D-07. 1 2 3 0.00168108 0.00000159 0.00000000 0.00000140 0.00000012 0.00000012 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 A49 A50 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 2.66364 2.63561 2.68190 2.67681 2.67912 2.64077 2.72726 1.90591 2.80285 1.87670 2.94235 2.95251 2.97439 2.94496 2.08673 2.08920 2.86283 2.08994 2.58824 2.07933 2.87077 2.86550 2.09220 2.09275 2.08431 2.09159 2.07870 2.09224 1.88602 1.90337 1.98723 1.83218 1.89233 1.90205 1.92959 1.91765 2.02511 1.87542 1.89785 1.86880 1.91056 1.88091 1.87567 1.83253 1.91505 1.96160 1.92789 1.94705 1.86531 1.86144 1.93123 1.87689 1.98792 1.93513 1.85102 1.86924 1.96802 1.86297 1.91337 1.99114 2.22996 1.97906 2.06760 2.09704 2.18308 2.00306 1.93858 1.92232 1.95932 1.86029 1.89310 1.88676 1.91220 1.98532 1.93019 1.88911 1.86185 1.88061 0.52222 2.60103 -1.63337 1.09052 -3.10089 -1.00632 -0.95737 1.13250 -3.11932 -2.99597 -0.90610 1.12527 1.17785 -3.01547 -0.98410 -1.24849 0.85322 2.97291 0.88657 2.98828 -1.17521 3.00324 -1.17824 0.94145 2.90827 0.85040 -1.23751 0.71842 -1.33945 2.85583 -1.38164 2.84367 0.75577 3.11153 1.10394 -1.08298 1.01807 -0.98953 3.10675 -1.01631 -3.02390 1.07237 1.96162 -1.05390 -2.28796 0.97970 -0.11155 -3.12708 -3.08211 0.06037 -0.07216 3.07032 -2.17511 2.05119 -0.05217 0.96568 -1.09120 3.08862 -2.20820 -0.09147 2.02753 0.93424 3.05097 -1.11322 0.00017 0.00001 -0.00019 0.00017 -0.00027 0.00022 -0.00004 -0.00002 0.00002 -0.00003 0.00003 0.00004 -0.00008 0.00006 -0.00002 -0.00006 0.00005 -0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00007 0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00005 -0.00006 0.00004 0.00007 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00004 0.00001 -0.00002 -0.00004 0.00006 0.00003 0.00004 -0.00006 -0.00005 -0.00009 0.00001 0.00014 -0.00004 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00004 -0.00004 -0.00005 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00005 -0.00003 -0.00007 0.00004 -0.00016 0.00002 0.00004 0.00004 0.00004 -0.00003 -0.00002 -0.00006 -0.00007 0.00004 0.00000 -0.00006 0.00008 -0.00003 -0.00006 -0.00001 -0.00002 -0.00010 -0.00005 -0.00004 -0.00006 -0.00007 -0.00005 -0.00002 0.00019 0.00028 -0.00002 0.00030 -0.00007 -0.00012 -0.00013 0.00006 -0.00002 0.00028 0.00009 -0.00011 -0.00024 0.00001 0.00023 0.00008 -0.00012 0.00002 -0.00014 -0.00005 0.00009 0.00009 -0.00019 0.00007 -0.00001 -0.00004 0.00015 -0.00011 -0.00022 0.00001 0.00007 0.00012 -0.00009 -0.00001 0.00007 0.00006 -0.00012 0.00006 -0.00003 -0.00001 0.00005 0.00002 -0.00003 0.00000 -0.00013 -0.00005 0.00009 -0.00001 0.00006 0.00005 -0.00153 -0.00149 -0.00129 -0.00001 0.00017 0.00009 -0.00021 -0.00016 0.00005 -0.00050 -0.00044 -0.00023 -0.00042 -0.00037 -0.00016 0.00017 0.00014 0.00020 0.00025 0.00023 0.00029 0.00006 0.00004 0.00010 -0.00049 -0.00059 -0.00072 -0.00032 -0.00042 -0.00056 -0.00014 -0.00023 -0.00037 0.00036 0.00012 0.00027 0.00010 -0.00014 0.00001 0.00027 0.00003 0.00018 -0.00030 -0.00005 0.00003 0.00028 -0.00017 0.00008 -0.00014 0.00035 -0.00041 0.00008 0.00007 0.00007 0.00004 -0.00037 -0.00037 -0.00040 -0.00033 -0.00047 -0.00038 0.00014 0.00000 0.00008 0.00039 0.00009 -0.00034 0.00039 -0.00047 0.00053 -0.00009 -0.00010 0.00003 -0.00004 0.00008 0.00020 -0.00032 0.00024 -0.00004 -0.00015 0.00010 -0.00003 0.00009 -0.00002 -0.00006 0.00006 -0.00003 0.00000 -0.00006 0.00000 -0.00010 -0.00006 -0.00050 0.00000 -0.00027 -0.00019 -0.00029 0.00006 0.00005 0.00069 -0.00030 0.00030 0.00054 -0.00012 -0.00045 0.00006 0.00008 0.00005 -0.00006 -0.00005 -0.00017 0.00015 -0.00033 0.00010 -0.00011 -0.00021 0.00030 0.00022 0.00029 -0.00030 -0.00016 -0.00048 0.00007 0.00053 -0.00017 -0.00004 0.00017 -0.00002 0.00001 0.00001 -0.00022 0.00019 -0.00001 -0.00003 0.00004 0.00004 -0.00004 -0.00008 0.00019 -0.00017 -0.00003 0.00013 0.00049 0.00029 0.00084 0.00023 0.00024 0.00041 -0.00004 -0.00016 0.00034 0.00033 0.00020 0.00071 -0.00058 -0.00071 -0.00020 0.00297 0.00267 0.00277 0.00257 0.00227 0.00237 0.00309 0.00279 0.00289 0.00034 0.00003 0.00024 0.00086 0.00055 0.00075 0.00031 0.00000 0.00021 0.00009 0.00000 -0.00002 -0.00001 -0.00010 -0.00012 0.00023 0.00014 0.00011 -0.00207 -0.00173 -0.00196 -0.00162 -0.00211 -0.00177 0.00066 0.00009 0.00029 -0.00029 -0.00037 -0.00032 -0.00049 0.00015 0.00020 0.00003 -0.00185 -0.00216 -0.00191 -0.00240 -0.00271 -0.00246 0.00043 0.00006 -0.00042 0.00043 -0.00063 0.00055 -0.00005 -0.00005 0.00007 -0.00007 0.00006 0.00014 -0.00039 0.00028 -0.00004 -0.00022 0.00018 -0.00006 0.00004 -0.00002 -0.00008 -0.00004 -0.00008 -0.00003 -0.00012 -0.00007 -0.00015 -0.00008 -0.00030 0.00029 -0.00030 0.00011 -0.00037 -0.00006 -0.00008 0.00075 -0.00032 0.00058 0.00063 -0.00023 -0.00069 0.00007 0.00032 0.00013 -0.00018 -0.00002 -0.00031 0.00010 -0.00024 0.00019 -0.00030 -0.00014 0.00029 0.00018 0.00044 -0.00041 -0.00037 -0.00047 0.00015 0.00065 -0.00025 -0.00005 0.00024 0.00004 -0.00011 0.00007 -0.00025 0.00018 0.00003 0.00000 0.00001 0.00004 -0.00017 -0.00014 0.00028 -0.00018 0.00004 0.00017 -0.00104 -0.00120 -0.00045 0.00022 0.00041 0.00051 -0.00025 -0.00032 0.00040 -0.00017 -0.00024 0.00048 -0.00101 -0.00108 -0.00036 0.00314 0.00281 0.00297 0.00282 0.00250 0.00266 0.00315 0.00283 0.00299 -0.00015 -0.00056 -0.00049 0.00054 0.00013 0.00020 0.00018 -0.00023 -0.00017 0.00046 0.00013 0.00025 0.00009 -0.00024 -0.00011 0.00050 0.00016 0.00029 -0.00237 -0.00178 -0.00193 -0.00133 -0.00228 -0.00169 0.00052 0.00044 -0.00013 -0.00021 -0.00029 -0.00024 -0.00044 -0.00022 -0.00017 -0.00037 -0.00218 -0.00263 -0.00229 -0.00226 -0.00271 -0.00237 2.66408 2.63567 2.68149 2.67724 2.67849 2.64132 2.72721 1.90585 2.80293 1.87663 2.94241 2.95265 2.97401 2.94524 2.08669 2.08898 2.86301 2.08988 2.58828 2.07931 2.87069 2.86546 2.09213 2.09271 2.08420 2.09152 2.07855 2.09215 1.88572 1.90366 1.98693 1.83228 1.89196 1.90199 1.92951 1.91840 2.02479 1.87600 1.89848 1.86857 1.90987 1.88097 1.87598 1.83266 1.91487 1.96158 1.92758 1.94715 1.86507 1.86163 1.93093 1.87675 1.98822 1.93531 1.85146 1.86882 1.96765 1.86250 1.91352 1.99178 2.22971 1.97901 2.06784 2.09708 2.18297 2.00313 1.93833 1.92249 1.95935 1.86029 1.89311 1.88680 1.91203 1.98519 1.93047 1.88893 1.86189 1.88078 0.52118 2.59983 -1.63382 1.09074 -3.10048 -1.00582 -0.95762 1.13218 -3.11893 -2.99613 -0.90633 1.12575 1.17684 -3.01654 -0.98446 -1.24535 0.85603 2.97589 0.88939 2.99077 -1.17256 3.00639 -1.17541 0.94444 2.90812 0.84984 -1.23800 0.71896 -1.33932 2.85603 -1.38146 2.84344 0.75560 3.11199 1.10406 -1.08273 1.01816 -0.98977 3.10663 -1.01581 -3.02374 1.07266 1.95925 -1.05568 -2.28989 0.97837 -0.11383 -3.12876 -3.08159 0.06081 -0.07228 3.07011 -2.17540 2.05095 -0.05261 0.96546 -1.09137 3.08825 -2.21038 -0.09410 2.02523 0.93198 3.04826 -1.11560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000049 0.007272 0.001681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.013410e-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 8 9 9 9 10 10 10 11 11 14 14 15 15 16 16 16 17 17 17 12 12 12 13 13 13 9 22 11 23 10 12 13 11 18 19 14 20 15 21 16 17 24 25 26 27 28 29 1.4095 1.3947 1.4192 1.4165 1.4177 1.3974 1.4432 1.0086 1.4832 0.9931 1.557 1.5624 1.574 1.5584 1.1042 1.1056 1.5149 1.1059 1.3696 1.1003 1.5191 1.5164 1.1071 1.1074 1.103 1.1068 1.1 1.1072 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 11 7 7 7 10 10 12 9 9 9 11 11 18 8 8 8 10 10 14 1 1 1 2 2 3 4 4 4 5 5 6 11 11 15 14 14 16 15 15 15 24 24 25 15 15 15 27 27 28 7 8 9 9 9 9 9 9 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 16 16 16 17 17 17 17 17 17 22 23 10 12 13 12 13 13 11 18 19 18 19 19 10 14 20 14 20 20 2 3 9 3 9 9 5 6 9 6 9 9 15 21 21 16 17 17 24 25 26 25 26 26 27 28 29 28 29 29 108.061 109.0552 113.8597 104.976 108.4225 108.9794 110.5574 109.8731 116.0303 107.4538 108.7387 107.0741 109.4668 107.768 107.4679 104.9965 109.7245 112.3917 110.46 111.5577 106.8746 106.6528 110.6513 107.5381 113.8996 110.8748 106.0556 107.0993 112.7591 106.7404 109.628 114.0837 127.7674 113.392 118.4646 120.1517 125.0813 114.767 111.0725 110.1406 112.2608 106.5868 108.4667 108.1034 109.561 113.7507 110.5919 108.2382 106.6761 107.7509 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 22 22 22 23 23 23 7 7 7 12 12 12 13 13 13 7 7 7 10 10 10 13 13 13 7 7 7 10 10 10 12 12 12 9 9 9 18 18 18 19 19 19 8 8 10 10 20 20 11 11 21 21 14 14 14 17 17 17 14 14 14 16 16 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 15 15 15 9 9 9 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 10 12 13 10 14 20 11 18 19 11 18 19 11 18 19 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 14 20 8 14 20 8 14 20 15 21 15 21 15 21 16 17 16 17 24 25 26 24 25 26 27 28 29 27 28 29.9211 149.0279 -93.585 62.482 -177.668 -57.6581 -54.8533 64.8875 -178.7239 -171.6564 -51.9155 64.4731 67.4857 -172.7734 -56.3849 -71.5332 48.8857 170.3353 50.7967 171.2156 -67.3348 172.0728 -67.5082 53.9414 166.6315 48.7243 -70.904 41.1625 -76.7447 163.627 -79.1623 162.9305 43.3022 178.2775 63.2509 -62.05 58.331 -56.6957 178.0034 -58.2303 -173.2569 61.4422 112.3928 -60.3843 -131.0902 56.1328 -6.3913 -179.1684 -176.5917 3.459 -4.1344 175.9163 -124.6248 117.5246 -2.9893 55.3295 -62.5211 176.965 -126.5204 -5.2406 116.1687 53.5279 174.8077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.0855191999999 AuxInfo=1/0/N:16,17,14,10,15,11,9,12,13,1,2,3,4,5,6,8,7/E:(1,2)(8,9)(10,11,12,13,14,15)/CRV:3.3,5.3/rA:29FFFFFFOOCCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s2s3s9;s4s5s6s9;s11;s14;s15;s15;s10;s10;s11;s14;s7;s8;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.180230 0.000000 2.180193 2.177449 0.000000 4.181319 3.359411 2.675893 0.000000 4.754882 4.094319 4.173665 2.170309 0.000000 4.094448 2.527145 3.424037 2.179263 2.179729 0.000000 2.773401 2.782860 3.588384 3.589801 2.793355 2.756964 0.000000 5.073608 6.117649 5.068214 4.627901 4.153467 5.745811 4.372694 0.000000 2.384655 2.381900 2.385963 2.388420 2.378988 2.378314 1.427370 3.845444 0.000000 2.881222 3.716298 2.885231 2.958044 2.940920 3.750162 2.440306 2.404480 1.548578 0.000000 4.335310 5.018599 4.338956 3.612865 2.821474 4.409838 3.098001 1.432569 2.648897 1.541873 0.000000 1.351515 1.352294 1.351640 2.914690 3.707099 2.867753 2.383197 4.902325 1.530870 2.509105 3.946983 0.000000 3.705563 2.844034 2.924931 1.349473 1.352852 1.351740 2.381924 4.440686 1.526331 2.559666 3.156018 2.504635 0.000000 4.776447 5.470634 5.312407 4.657586 3.275440 4.828686 2.945046 2.351129 3.208765 2.544963 1.502832 4.577667 3.823509 0.000000 5.793620 6.134238 6.271354 5.192904 3.350185 5.045647 3.479400 3.435791 3.993011 3.682929 2.565794 5.457606 4.243315 1.346814 0.000000 6.543908 6.943560 7.379015 6.516341 4.607806 6.019541 4.171883 4.649712 5.045113 4.875567 3.921360 6.396575 5.429102 2.475156 1.506138 0.000000 6.640497 6.583104 6.691215 5.017508 2.992324 4.942881 4.210637 4.060160 4.496393 4.342678 3.152634 6.024529 4.216397 2.534157 1.501985 2.525664 0.000000 2.521514 3.966909 3.195143 3.950906 3.934719 4.538826 2.686063 2.602721 2.168069 1.099963 2.146677 2.706490 3.493419 2.765807 4.042055 5.006347 4.990921 0.000000 3.183081 3.967671 2.525073 2.714028 3.373381 4.077587 3.375358 2.586494 2.171186 1.098953 2.150449 2.704903 2.845333 3.462310 4.581887 5.867441 5.051371 1.744603 0.000000 4.970750 5.256024 4.552404 3.162507 2.261175 4.158702 3.541872 2.025149 2.943465 2.171590 1.090527 4.308828 2.888038 2.171867 2.760980 4.254605 2.779491 3.053959 2.478685 0.000000 4.547620 5.588923 5.492052 5.340544 4.153189 5.399584 3.063523 2.690222 3.517812 2.810071 2.188133 4.662752 4.467086 1.090273 2.087875 2.630632 3.494263 2.587528 3.778881 3.102206 0.000000 3.728772 3.495979 4.292585 3.679005 2.305951 2.722657 0.971707 4.387179 1.965823 2.821958 3.013643 3.196731 2.370678 2.633691 2.814819 3.518464 3.384308 3.257060 3.778301 3.269232 2.992372 0.000000 5.172919 6.163687 4.812636 4.381621 4.330076 5.828368 4.815078 0.972478 4.013991 2.549470 1.959340 4.911006 4.482956 3.199164 4.252125 5.550270 4.677082 2.867383 2.299943 2.239552 3.586421 4.902970 0.000000 6.717875 6.829363 7.563558 6.619305 4.614030 5.778227 4.144876 5.487475 5.184343 5.333217 4.556037 6.492136 5.428204 3.194504 2.145936 1.095073 2.782689 5.533888 6.353978 4.784107 3.399519 3.390420 6.338451 0.000000 7.559524 7.993398 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4.918255 4.515991 4.730236 3.809310 5.993839 4.039055 3.195739 2.140776 2.843278 1.094785 5.427806 5.472756 3.397958 4.089407 3.152598 5.488585 2.661738 3.246367 3.828597 1.774685 1.768611 0.000000 0.6979332 0.3196956 0.2983389 -24.31971 -18.80701 -18.77002 -10.18336 -10.17375 -10.03684 -9.97023 -9.93364 -9.92280 -9.90089 -9.89611 -9.89395 -1.26916 -1.25123 -1.17619 -1.16893 -1.15819 -1.15271 -1.00656 -0.96082 -0.79178 -0.75702 -0.70956 -0.68082 -0.64975 -0.63925 -0.61909 -0.59081 -0.57943 -0.57586 -0.56402 -0.54961 -0.54628 -0.52524 -0.49667 -0.47104 -0.45925 -0.44228 -0.43766 -0.42855 -0.42424 -0.42147 -0.41679 -0.40970 -0.40449 -0.39955 -0.38999 -0.38670 -0.38457 -0.38331 -0.37679 -0.36753 -0.36484 -0.35573 -0.35502 -0.33776 -0.33185 -0.32665 -0.31706 -0.28765 -0.27215 -0.23506 -0.22393 -0.02921 -0.01592 0.02421 0.03996 0.04798 0.05495 0.06864 0.07408 0.08301 0.09684 0.10232 0.10449 0.12094 0.13014 0.13892 0.14550 0.14780 0.15983 0.16423 0.17220 0.18168 0.18519 0.19183 0.20035 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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0.41210 0.34264 1.13233 0.85943 0.94554 0.91840 1.22126 1.14290 1.09173 0.44400 0.37060 0.28912 1.17431 0.81391 0.74646 0.50129 0.87569 0.90000 0.79900 0.09619 0.05396 0.01881 1.17424 0.81408 0.72320 0.64886 0.88109 0.88261 0.92574 0.10061 0.19311 0.20777 1.17435 0.81399 0.74081 0.57877 0.86885 0.81808 0.89780 0.08627 0.00643 0.17314 1.17463 0.81381 0.82061 0.19438 0.90024 0.74587 0.72695 0.08983 0.08406 0.08212 1.17462 0.81382 0.82023 0.24136 0.71873 0.88529 0.77642 0.09254 0.08527 0.10405 1.17437 0.81397 0.75067 0.48027 0.84628 0.90322 0.87018 0.12744 0.16561 0.17092 1.17446 0.81405 0.75803 0.36786 0.82046 0.87915 0.85899 0.10585 -0.03775 -0.07708 1.17418 0.81429 0.72712 0.71489 0.91746 0.93546 0.89174 0.20917 0.23717 0.16111 1.17416 0.81428 0.72573 0.71357 0.93401 0.89909 0.91840 0.22692 0.18340 0.19622 0.50670 0.20865 0.51356 0.24651 0.52753 0.23622 0.51760 0.22902 0.48626 0.13557 0.50037 0.16173 0.51246 0.27031 0.51146 0.25924 0.51418 0.24645 0.51136 0.26081 0.51700 0.24752 0.51231 0.26449 -2.4387 0.8730 1.2605 2.8807 -103.6872 -101.1721 -96.6590 -8.0127 6.0609 -2.8130 -3.1811 -0.6660 3.8471 -8.0127 6.0609 -2.8130 20.5456 8.8906 22.6363 22.8912 23.5083 -13.5625 4.3420 -7.3057 -0.2223 -6.6813 -2965.4807 -965.7816 -706.5257 -36.1629 14.0921 -5.7877 8.3688 -35.2985 -28.3024 -705.1730 -639.2377 -254.3342 32.7481 14.8685 9.0584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.0855191999999 AuxInfo=1/0/N:16,17,14,10,15,11,9,12,13,1,2,3,4,5,6,8,7/E:(1,2)(8,9)(10,11,12,13,14,15)/CRV:3.3,5.3/rA:29FFFFFFOOCCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s2s3s9;s4s5s6s9;s11;s14;s15;s15;s10;s10;s11;s14;s7;s8;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252400 0.000000 2.268801 2.269858 0.000000 4.378974 3.929613 2.876887 0.000000 4.881597 4.222638 4.286971 2.264351 0.000000 4.245482 2.725181 3.146351 2.263486 2.259223 0.000000 2.904366 2.735628 3.647723 3.702366 2.743568 3.020123 0.000000 4.995437 6.236142 5.293840 4.474437 4.448205 5.910554 4.434192 0.000000 2.445666 2.480312 2.456714 2.491777 2.446741 2.495072 1.443204 3.890462 0.000000 2.834860 3.800230 3.008248 2.843646 3.124097 3.816204 2.514967 2.452790 1.557023 0.000000 4.262068 5.092766 4.499323 3.482488 3.061725 4.577943 3.090939 1.483206 2.642469 1.558405 0.000000 1.409539 1.394704 1.419201 3.190976 3.789038 2.866308 2.385228 4.977465 1.562401 2.539247 3.974315 0.000000 3.811838 3.076013 2.900900 1.416507 1.417730 1.397436 2.448672 4.527150 1.573982 2.573492 3.218182 2.567190 0.000000 4.612817 5.411746 5.396613 4.627320 3.537872 5.142429 2.897970 2.378616 3.178203 2.553897 1.514945 4.514842 3.954373 0.000000 5.709328 6.145173 6.414555 5.276919 3.656151 5.522444 3.445313 3.449792 4.028227 3.739862 2.590863 5.461788 4.477672 1.369637 0.000000 6.453434 6.919345 7.513431 6.668295 4.928012 6.610074 4.202910 4.645969 5.115451 4.951549 3.958189 6.396419 5.721648 2.504779 1.519145 0.000000 6.622625 6.686769 6.878907 5.126476 3.270856 5.421713 4.133662 4.083484 4.540051 4.401598 3.170135 6.082569 4.455125 2.561746 1.516357 2.556794 0.000000 2.372868 3.941508 3.270700 3.855809 4.108423 4.612447 2.789692 2.639433 2.162191 1.104248 2.158359 2.667417 3.509983 2.739116 4.056565 5.031368 5.015387 0.000000 3.195260 4.126789 2.699191 2.467218 3.508923 3.972959 3.439618 2.676179 2.180038 1.105556 2.190715 2.793528 2.763207 3.495446 4.652619 5.952932 5.122483 1.785135 0.000000 4.955914 5.390008 4.758159 3.026793 2.450959 4.279779 3.458872 2.128439 2.929170 2.203786 1.105949 4.376378 2.921361 2.179319 2.763194 4.270688 2.762965 3.086009 2.545486 0.000000 4.341992 5.489558 5.547845 5.320074 4.431989 5.742451 3.124949 2.664106 3.516402 2.820210 2.197593 4.581226 4.617346 1.100334 2.126786 2.680831 3.538154 2.551106 3.803069 3.117073 0.000000 3.556655 3.731537 4.393050 4.051645 2.770421 3.712713 1.008563 3.885469 2.000643 2.504368 2.556521 3.216106 2.899287 2.000407 2.456567 3.233171 3.298514 2.768695 3.550744 2.978422 2.319895 0.000000 5.186793 6.398720 5.124245 4.216670 4.640493 5.955941 4.932040 0.993108 4.118794 2.641620 2.036655 5.080463 4.577400 3.256541 4.300079 5.580583 4.729711 2.955023 2.435763 2.382179 3.592530 4.529970 0.000000 6.758570 6.899580 7.779656 6.908942 4.955703 6.509054 4.250391 5.539669 5.348924 5.491648 4.646791 6.590563 5.821667 3.263018 2.177851 1.107147 2.803537 5.643850 6.516388 4.834084 3.510794 3.392035 6.433222 0.000000 7.448139 7.987985 8.460307 7.438631 5.702364 7.544885 5.260839 5.019352 6.075899 5.755458 4.573992 7.405045 6.600326 3.212730 2.166278 1.107433 2.843502 5.845667 6.689346 4.805138 3.401778 4.272392 5.948503 1.775444 0.000000 6.077292 6.792184 7.433435 7.005407 5.468848 6.918787 4.190921 4.704758 5.155179 4.931865 4.142827 6.254708 6.034220 2.630648 2.189483 1.102972 3.515833 4.768735 5.978035 4.705628 2.334760 3.281061 5.680304 1.793301 1.789429 0.000000 7.632319 7.785301 7.928144 6.096128 4.306973 6.494406 5.197997 4.591152 5.611175 5.335657 3.964574 7.153968 5.522976 3.299421 2.155978 2.765398 1.106822 5.891746 6.014202 3.562792 4.168891 4.316911 5.244896 3.061029 2.601066 3.799573 0.000000 6.477144 6.511833 6.402415 4.346309 2.732885 4.983966 4.193458 3.685292 4.247959 4.012006 2.783074 5.808414 3.924539 2.750652 2.202936 3.524341 1.100000 4.798474 4.535643 2.045652 3.837644 3.497290 4.136130 3.846034 3.828075 4.374291 1.788053 0.000000 6.809123 6.530979 7.020700 5.265306 3.130450 5.127690 4.066654 5.009497 4.661900 4.882045 3.899260 6.151068 4.412758 3.256833 2.169352 2.859444 1.107163 5.532921 5.637678 3.450646 4.174465 3.357997 5.626392 2.660231 3.274768 3.847152 1.775997 1.782813 0.000000 0.6493573 0.3063684 0.2883216 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= 190 190 190 190 191 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7238 LenP2D= 23872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.90D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1098.05156861039 -1098.08332259052 -0.031753980129 -1098.42741108247 -0.344088491951 -1098.44621042709 -0.018799344621 -1098.45056560260 -0.004355175511 -1098.45112177043 -0.000556167826 -1098.45116274428 -0.000040973850 -1098.45116881080 -0.000006066523 -1098.45128510496 -0.000116294159 -1098.45128547637 -0.000000371407 -1098.45128547225 0.000000004124 -1098.45128555031 -0.000000078068 -1098.45128555406 -0.000000003750 -1098.45128555430 -0.000000000239 -1098.45128555441 -0.000000000106 -1098.45128555 15 1.095185650557e+03 -5.587960043726e+03 1.896910730933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.59464020e-01 3.43473650e-01 4.95926456e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002386329 -0.037831722 -0.025136763 0.026135741 0.029355085 -0.025002724 0.024048578 -0.012009691 0.044151974 0.021829457 -0.004853475 0.047109525 -0.047749506 0.019602715 0.004542137 0.017933773 0.038149216 -0.021848364 0.013734499 -0.005425956 -0.021975815 -0.015815487 -0.025970381 -0.000788933 -0.021285724 -0.017330863 0.007085673 0.007146627 -0.002419514 0.005394441 -0.001166098 0.014368414 -0.007886656 -0.026512924 0.013593692 -0.005031034 0.016046857 -0.026993296 -0.010439243 0.009552149 -0.005533633 0.000241081 -0.007002999 0.004194262 -0.000167998 0.001791213 -0.003961570 -0.001221487 0.000202919 -0.001030173 0.004702091 -0.000133007 0.000053743 -0.006036970 0.004039185 0.000318464 0.006562020 -0.000443176 0.013386917 0.000646473 0.001916362 -0.005646118 -0.002422776 -0.018730962 0.006978100 -0.003377465 0.007570601 -0.006853972 0.016267954 -0.001796883 0.007451271 -0.004822059 -0.007793845 0.002370518 0.000104417 0.001700881 -0.004714817 -0.002537539 -0.007148225 0.002601838 -0.000983056 0.004059075 -0.000385349 0.005009926 0.000257246 0.008536295 -0.002138830 0.047749506 0.015555115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1098.48702285562 -1098.48709697485 -0.000074119228 -1098.48709573434 0.000001240509 -1098.48700291822 0.000092816119 -1098.48700270519 0.000000213028 -1098.48700325598 -0.000000550790 -1098.48700336717 -0.000000111191 -1098.48700337424 -0.000000007062 -1098.48700337452 -0.000000000282 -1098.48700337451 0.000000000005 -1098.48700337 10 1.093712301610e+03 -5.514679079509e+03 1.861552837839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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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 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 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|28 H 1S|2S|29 H 1S|2S 1.13103 0.86122 1.03245 0.90864 1.41475 1.16113 1.33380 0.49149 0.35759 0.45582 1.13104 0.86119 1.03445 0.90808 1.33740 1.28827 1.28332 0.44148 0.41911 0.41873 1.13104 0.86122 1.03220 0.90940 1.29391 1.39885 1.21437 0.42721 0.49542 0.39438 1.13103 0.86122 1.03165 0.91076 1.38551 1.40079 1.12204 0.48600 0.49100 0.33486 1.13102 0.86123 1.03009 0.91481 1.16466 1.33533 1.41017 0.36079 0.45625 0.49583 1.13104 0.86120 1.03460 0.90556 1.26503 1.26159 1.38301 0.40932 0.40351 0.47146 1.13234 0.85937 0.94547 0.92597 1.05157 1.31330 1.07686 0.23812 0.49441 0.35619 1.13241 0.85938 0.94900 0.93128 1.22626 1.11344 1.08125 0.46666 0.37897 0.29607 1.17442 0.81393 0.74157 0.54233 0.85004 0.87657 0.80119 0.06902 0.07955 0.03737 1.17426 0.81413 0.72109 0.67413 0.87396 0.87657 0.92764 0.10370 0.16033 0.22441 1.17443 0.81400 0.73803 0.59528 0.85721 0.80793 0.87976 0.07255 0.03453 0.14430 1.17488 0.81374 0.81781 0.28252 0.85304 0.71766 0.70806 0.08402 0.08009 0.07780 1.17493 0.81373 0.82149 0.29499 0.68551 0.82995 0.75317 0.07800 0.08192 0.08165 1.17437 0.81393 0.74262 0.54338 0.85378 0.89666 0.86506 0.14024 0.18881 0.19541 1.17454 0.81397 0.76346 0.39606 0.79724 0.86890 0.85308 0.06931 -0.04344 -0.07735 1.17421 0.81432 0.72520 0.73275 0.91064 0.93387 0.88443 0.20596 0.23698 0.15987 1.17419 0.81431 0.72387 0.73263 0.92957 0.89117 0.91402 0.22036 0.17933 0.19475 0.50515 0.21945 0.50821 0.23431 0.51769 0.24878 0.51170 0.19654 0.46141 0.18199 0.48805 0.16986 0.50625 0.26479 0.50521 0.26144 0.51052 0.25082 0.50569 0.26507 0.51249 0.25158 0.50499 0.25763 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F F F F F F O O C C C C C C C C C H H H H H H H H H H H H -0.147923 -0.123069 -0.157991 -0.154871 -0.160188 -0.126321 -0.393609 -0.434735 0.013990 -0.550222 -0.118015 0.390379 0.384652 -0.414251 0.384239 -0.778232 -0.774202 0.275395 0.257478 0.233530 0.291768 0.356599 0.342091 0.228969 0.233346 0.238659 0.229236 0.235923 0.237375 0.00000 -1.71567571e+00 -1.76442111e-01 4.52683473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3608 -0.4485 1.1506 4.5323 -99.6594 -102.7946 -96.8039 -7.8374 6.6778 -1.9690 0.0933 -3.0420 2.9487 -7.8374 6.6778 -1.9690 -14.1944 0.4799 18.8087 15.3438 25.0187 -18.4900 -4.3084 -14.9772 1.9152 -6.6862 -2988.1195 -974.4875 -787.7894 -62.5069 21.1734 -22.6829 -26.0752 -44.5956 -56.4165 -712.3850 -654.8808 -267.6009 15.7475 7.3538 5.7391 0 -1098.4870034 9.843E-9 9.318E-5 0.0693539,-2.261653,2.1922991,-5.8269151,4.9647822,-1.4639358 C01 [X(C9H12F6O2)] -1.7156757 -0.1764421 0.4526835 @ -0.000021396 -0.000128494 -0.000123709 0.000037385 -0.000018117 -0.000003581 -0.000102313 0.000025294 -0.000164887 0.000087735 -0.000058764 0.000153936 0.000260747 -0.000090663 -0.000045975 0.000122346 0.000195606 -0.000004058 -0.000017748 0.000026890 0.000016378 0.000008100 0.000006452 0.000054211 0.000021244 0.000082545 0.000102270 0.000182242 -0.000029358 -0.000045760 -0.000073357 -0.000008296 0.000045787 0.000110514 0.000095019 0.000254832 -0.000528522 -0.000083586 -0.000188446 0.000024288 -0.000003054 -0.000095945 -0.000036401 0.000039342 -0.000001778 -0.000026740 -0.000032797 0.000011903 0.000045180 0.000048732 -0.000000754 -0.000038684 -0.000006872 0.000028278 -0.000086835 -0.000013011 -0.000022781 0.000031284 -0.000027988 -0.000003743 0.000021351 0.000014076 0.000003544 0.000030552 -0.000024378 0.000022377 -0.000032338 -0.000016224 -0.000026556 0.000009936 0.000000047 0.000025877 0.000004753 0.000009630 -0.000014381 -0.000005171 0.000035760 0.000012094 0.000016482 0.000001458 -0.000000250 -0.000045170 -0.000025192 -0.000016697 0.000000535 -0.000014059 0.000027815 254.0855191999999 AuxInfo=1/0/N:16,17,14,10,15,11,9,12,13,1,2,3,4,5,6,8,7/E:(1,2)(8,9)(10,11,12,13,14,15)/CRV:3.3,5.3/rA:29FFFFFFOOCCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s2s3s9;s4s5s6s9;s11;s14;s15;s15;s10;s10;s11;s14;s7;s8;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000036951 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H12F6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.0855191999999 0 1 AuxInfo=1/0/N:16,17,14,10,15,11,9,12,13,1,2,3,4,5,6,8,7/E:(1,2)(8,9)(10,11,12,13,14,15)/CRV:3.3,5.3/rA:29FFFFFFOOCCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s2s3s9;s4s5s6s9;s11;s14;s15;s15;s10;s10;s11;s14;s7;s8;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6428.inp" -scrdir="/scratch/" chk=000036951-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 000036951 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 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000595 0.000114 0.144443 0.030885 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.116965e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.9269633204 194 456 194 68 68 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.0855191999999 AuxInfo=1/0/N:16,17,14,10,15,11,9,12,13,1,2,3,4,5,6,8,7/E:(1,2)(8,9)(10,11,12,13,14,15)/CRV:3.3,5.3/rA:29FFFFFFOOCCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s2s3s9;s4s5s6s9;s11;s14;s15;s15;s10;s10;s11;s14;s7;s8;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252400 0.000000 2.268801 2.269859 0.000000 4.378973 3.929613 2.876887 0.000000 4.881597 4.222637 4.286971 2.264350 0.000000 4.245481 2.725181 3.146351 2.263485 2.259223 0.000000 2.904366 2.735628 3.647723 3.702366 2.743568 3.020123 0.000000 4.995437 6.236141 5.293840 4.474438 4.448206 5.910553 4.434192 0.000000 2.445667 2.480312 2.456714 2.491777 2.446741 2.495071 1.443204 3.890462 0.000000 2.834861 3.800230 3.008249 2.843647 3.124098 3.816204 2.514966 2.452790 1.557023 0.000000 4.262069 5.092766 4.499323 3.482489 3.061726 4.577943 3.090939 1.483206 2.642469 1.558405 0.000000 1.409539 1.394704 1.419202 3.190976 3.789038 2.866308 2.385228 4.977465 1.562401 2.539248 3.974316 0.000000 3.811838 3.076013 2.900900 1.416507 1.417730 1.397435 2.448672 4.527150 1.573982 2.573493 3.218183 2.567190 0.000000 4.612817 5.411746 5.396613 4.627320 3.537872 5.142429 2.897970 2.378615 3.178203 2.553897 1.514945 4.514843 3.954374 0.000000 5.709327 6.145172 6.414555 5.276918 3.656151 5.522444 3.445312 3.449792 4.028226 3.739862 2.590863 5.461788 4.477672 1.369636 0.000000 6.453435 6.919346 7.513432 6.668295 4.928013 6.610074 4.202910 4.645969 5.115451 4.951549 3.958189 6.396419 5.721649 2.504779 1.519144 0.000000 6.622626 6.686769 6.878908 5.126476 3.270857 5.421714 4.133663 4.083484 4.540051 4.401598 3.170136 6.082569 4.455126 2.561746 1.516357 2.556793 0.000000 2.372868 3.941507 3.270699 3.855808 4.108423 4.612446 2.789691 2.639433 2.162190 1.104247 2.158359 2.667416 3.509983 2.739117 4.056565 5.031369 5.015387 0.000000 3.195260 4.126788 2.699191 2.467218 3.508922 3.972958 3.439617 2.676179 2.180038 1.105555 2.190715 2.793528 2.763207 3.495446 4.652619 5.952932 5.122483 1.785134 0.000000 4.955914 5.390007 4.758159 3.026793 2.450959 4.279780 3.458872 2.128440 2.929170 2.203786 1.105949 4.376378 2.921361 2.179318 2.763194 4.270688 2.762965 3.086008 2.545485 0.000000 4.341993 5.489558 5.547846 5.320075 4.431990 5.742451 3.124948 2.664106 3.516402 2.820210 2.197593 4.581227 4.617347 1.100334 2.126785 2.680831 3.538153 2.551107 3.803069 3.117074 0.000000 3.556655 3.731537 4.393051 4.051645 2.770421 3.712714 1.008563 3.885468 2.000643 2.504368 2.556521 3.216106 2.899287 2.000407 2.456566 3.233171 3.298513 2.768694 3.550744 2.978422 2.319895 0.000000 5.186793 6.398719 5.124245 4.216670 4.640492 5.955940 4.932040 0.993109 4.118794 2.641619 2.036654 5.080463 4.577400 3.256541 4.300079 5.580583 4.729711 2.955023 2.435763 2.382179 3.592531 4.529969 0.000000 6.758571 6.899581 7.779657 6.908942 4.955704 6.509054 4.250391 5.539670 5.348924 5.491648 4.646792 6.590563 5.821667 3.263019 2.177851 1.107147 2.803537 5.643850 6.516388 4.834084 3.510793 3.392035 6.433222 0.000000 7.448139 7.987985 8.460307 7.438631 5.702364 7.544885 5.260839 5.019352 6.075898 5.755458 4.573992 7.405045 6.600326 3.212729 2.166278 1.107433 2.843502 5.845667 6.689346 4.805138 3.401777 4.272391 5.948502 1.775444 0.000000 6.077292 6.792184 7.433435 7.005406 5.468848 6.918787 4.190921 4.704757 5.155179 4.931865 4.142827 6.254708 6.034221 2.630648 2.189482 1.102972 3.515833 4.768735 5.978034 4.705628 2.334760 3.281060 5.680304 1.793301 1.789428 0.000000 7.632319 7.785301 7.928144 6.096128 4.306974 6.494406 5.197997 4.591152 5.611175 5.335657 3.964574 7.153968 5.522976 3.299421 2.155979 2.765398 1.106821 5.891746 6.014202 3.562792 4.168891 4.316910 5.244896 3.061029 2.601066 3.799573 0.000000 6.477144 6.511833 6.402416 4.346310 2.732885 4.983966 4.193459 3.685292 4.247959 4.012006 2.783074 5.808415 3.924540 2.750652 2.202937 3.524341 1.100000 4.798474 4.535643 2.045652 3.837644 3.497290 4.136130 3.846034 3.828075 4.374291 1.788052 0.000000 6.809124 6.530979 7.020701 5.265307 3.130451 5.127691 4.066654 5.009497 4.661900 4.882046 3.899261 6.151068 4.412758 3.256833 2.169352 2.859443 1.107163 5.532922 5.637678 3.450646 4.174465 3.357997 5.626392 2.660231 3.274767 3.847152 1.775996 1.782813 0.000000 C9H12F6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.0855191999999 AuxInfo=1/0/N:16,17,14,10,15,11,9,12,13,1,2,3,4,5,6,8,7/E:(1,2)(8,9)(10,11,12,13,14,15)/CRV:3.3,5.3/rA:29FFFFFFOOCCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s2s3s9;s4s5s6s9;s11;s14;s15;s15;s10;s10;s11;s14;s7;s8;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6493573 0.3063683 0.2883216 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= 8001 NPrTT= 41434 LenC2= 7238 LenP2D= 23872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.90D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1098.08340026738 -1098.03282983778 0.050570429606 -1098.45228226992 -0.419452432143 -1098.47829792849 -0.026015658570 -1098.48613202498 -0.007834096493 -1098.48698229596 -0.000850270974 -1098.48702976548 -0.000047469528 -1098.48703611686 -0.000006351376 -1098.48697555978 0.000060557085 -1098.48697563079 -0.000000071015 -1098.48697592402 -0.000000293233 -1098.48697603330 -0.000000109280 -1098.48697604880 -0.000000015497 -1098.48697604946 -0.000000000662 -1098.48697604951 -0.000000000051 -1098.48697604951 0.000000000008 -1098.48697605 16 1.093712343210e+03 -5.514679300912e+03 1.861553018331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614106. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.52D-15 1.11D-09 XBig12= 1.38D+02 5.45D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.52D-15 1.11D-09 XBig12= 3.38D+01 7.60D-01. 87 vectors produced by pass 2 Test12= 9.52D-15 1.11D-09 XBig12= 1.67D-01 4.14D-02. 87 vectors produced by pass 3 Test12= 9.52D-15 1.11D-09 XBig12= 1.25D-04 1.62D-03. 62 vectors produced by pass 4 Test12= 9.52D-15 1.11D-09 XBig12= 2.31D-08 1.26D-05. 8 vectors produced by pass 5 Test12= 9.52D-15 1.11D-09 XBig12= 2.38D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 9.52D-15 1.11D-09 XBig12= 8.95D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 421 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.351 -6.751 98.543 11.064 -6.435 104.750 196.014 -16.914 169.106 20.201 -17.481 182.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1715.700S Thu May 4 18:47:04 2017 -24.32721 -24.32653 -24.32527 -24.32107 -24.32083 -24.31910 -18.80094 -18.78084 -10.17380 -10.17151 -10.04513 -9.98629 -9.95019 -9.94400 -9.92219 -9.91094 -9.91044 -1.21582 -1.20853 -1.13796 -1.13567 -1.13113 -1.13002 -0.98530 -0.94743 -0.78023 -0.76729 -0.71327 -0.66669 -0.65392 -0.64758 -0.60275 -0.58282 -0.55808 -0.54865 -0.53847 -0.53194 -0.52201 -0.50291 -0.49444 -0.47789 -0.45746 -0.44002 -0.42213 -0.41560 -0.41373 -0.40837 -0.40531 -0.40431 -0.39554 -0.39025 -0.38251 -0.37939 -0.37303 -0.37178 -0.36739 -0.36459 -0.36079 -0.35957 -0.35233 -0.34838 -0.34549 -0.33146 -0.32120 -0.29768 -0.27150 -0.24666 -0.24095 -0.05915 -0.02817 -0.00057 0.02073 0.02334 0.02574 0.03204 0.04293 0.06589 0.08070 0.08538 0.09209 0.10324 0.11329 0.11910 0.12929 0.13286 0.13992 0.14262 0.15582 0.16031 0.17241 0.17739 0.18814 0.18857 0.20140 0.20909 0.21918 0.23347 0.24010 0.24577 0.26289 0.26487 0.29870 0.30186 0.30657 0.31622 0.32999 0.33389 0.34718 0.35400 0.35972 0.37084 0.39476 0.40343 0.42472 0.43685 0.44397 0.45536 0.47214 0.48306 0.50254 0.52998 0.55843 0.57214 0.59484 0.64108 0.66367 0.67869 0.69833 0.70844 0.74705 0.76094 0.78773 0.80282 0.81048 0.81862 0.83417 0.84481 0.86170 0.87226 0.90057 0.90844 0.91644 0.93343 0.94161 0.95938 0.96652 0.98699 0.99536 1.01553 1.03475 1.03982 1.06277 1.06767 1.08098 1.09401 1.11170 1.11458 1.13008 1.14733 1.16593 1.18204 1.18943 1.21715 1.24386 1.27418 1.31234 1.31621 1.35428 1.41389 1.69952 1.76501 1.83452 1.85504 1.90854 1.92514 2.12335 2.16501 22.22417 22.34966 22.40507 22.49499 22.56766 22.59739 22.62541 22.63124 22.71845 41.49150 41.54158 52.90858 52.91364 52.94357 52.95406 53.01367 53.04680 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F F F F F F O O C C C C C C C C C H H H H H H H H H H H H -0.147919 -0.123073 -0.157993 -0.154981 -0.160238 -0.126327 -0.393508 -0.434748 0.013308 -0.550007 -0.117883 0.390386 0.385214 -0.414201 0.384066 -0.778176 -0.773981 0.275377 0.257447 0.233462 0.291772 0.356556 0.342100 0.228962 0.233338 0.238654 0.229195 0.235870 0.237329 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 F F F F F F O O C C C C C C C C C -0.147919 -0.123073 -0.157993 -0.154981 -0.160238 -0.126327 -0.036953 -0.092648 0.013308 -0.017184 0.115578 0.390386 0.385214 -0.122428 0.384066 -0.077222 -0.071588 0.00000 -1.70821093e+00 -1.85496598e-02 5.11095099e-01 1.29351301e+02 -6.75135075e+00 9.85426701e+01 1.10644507e+01 -6.43487591e+00 1.04749887e+02 -7.4438 -5.1469 -0.0006 0.0004 0.0004 7.5142 20.5485 41.6646 52.1612 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3195 41.6235 52.1220 61.0598 74.9671 89.9521 106.3611 147.4027 152.4609 174.4009 189.2708 226.6873 235.7226 259.1427 275.9462 281.4929 291.2787 299.6644 320.1260 332.9145 374.6966 413.2864 426.6207 454.0593 460.0194 467.9568 485.1847 495.1944 525.3356 555.4550 575.8053 612.4692 638.8597 696.4070 805.7389 850.6570 873.7829 884.5535 947.6329 959.1848 967.4075 984.5701 1001.7128 1006.6119 1035.9407 1049.3813 1066.6144 1084.5170 1085.0365 1100.3876 1108.7074 1154.7445 1162.1120 1193.7228 1232.2487 1260.5110 1301.4380 1345.1673 1351.0431 1389.0012 1393.0077 1398.8764 1405.0254 1452.0559 1455.0950 1460.2913 1470.3045 1472.5841 1674.8319 2971.5023 2979.5439 3020.0583 3025.0891 3046.9953 3051.8622 3088.0782 3090.4939 3095.5506 3112.4692 3219.2580 3531.4699 7.7910 6.9148 2.9329 7.7326 1.7008 1.8287 7.4898 4.0779 10.7681 1.3710 3.5672 4.4320 5.8430 10.0497 9.3624 4.7543 1.5194 4.5125 8.7908 3.6316 3.2584 6.9017 2.9436 2.6140 13.2548 8.7938 7.0083 3.6460 2.8740 3.7155 1.4849 7.9692 10.9990 6.3547 3.0411 5.9902 2.1875 1.7949 1.4722 3.1207 3.7871 6.9212 1.3451 5.6829 2.0727 6.5941 6.7865 2.5794 3.2974 1.8331 3.1640 5.9078 3.8025 1.6899 1.6801 1.6487 1.1780 1.3924 1.2640 1.5235 1.3136 1.4892 1.2111 1.0511 1.0834 1.0553 1.0467 1.0966 6.0117 1.0374 1.0392 1.0631 1.0817 1.0969 1.0962 1.1009 1.0980 1.0912 1.0970 1.0683 1.0661 0.0019 0.0071 0.0047 0.0170 0.0056 0.0087 0.0499 0.0522 0.1475 0.0246 0.0753 0.1342 0.1913 0.3976 0.4200 0.2220 0.0760 0.2387 0.5308 0.2371 0.2695 0.6946 0.3157 0.3175 1.6526 1.1346 0.9720 0.5268 0.4673 0.6754 0.2901 1.7613 2.6449 1.8158 1.1632 2.5539 0.9840 0.8274 0.7789 1.6916 2.0882 3.9530 0.7952 3.3927 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