Gaussian 09 GINC-KIMIK2063 CBGUSER 000103786 EM64L-G09RevD.01 29-Jul-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 238.1454063999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,16,17,6,8,15,18,5,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28FFOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s4s5;s7;s6;s6;s8;s8;s9;s10;s1s13s14;s11;s12;s2s16s17;s5;s9;s10;s11;s12;s13;s14;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16016.inp" -scrdir="/scratch/" chk=000103786.chk nprocshared=4 mem=3GB #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 000103786 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 15 18 5 28 7 6 7 19 9 10 8 11 12 13 20 14 21 16 22 17 23 15 24 15 25 18 26 18 27 1.3396 1.3394 1.4245 0.9727 1.2477 1.5119 1.5444 1.0955 1.3847 1.3848 1.4544 1.3949 1.3949 1.395 1.0861 1.3949 1.0854 1.395 1.0852 1.3948 1.0869 1.3949 1.0859 1.3949 1.086 1.3948 1.0861 1.3949 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 6 6 7 5 5 9 4 4 5 7 7 11 6 6 13 6 6 14 8 8 16 8 8 17 9 9 15 10 10 15 1 1 13 11 11 18 12 12 18 2 2 16 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 6 7 19 7 19 19 9 10 10 5 8 8 11 12 12 13 20 20 14 21 21 16 22 22 17 23 23 15 24 24 15 25 25 13 14 14 18 26 26 18 27 27 16 17 17 107.4184 109.3759 109.3027 106.0899 113.1726 110.4505 108.1972 119.2601 119.2757 121.4642 119.1416 120.1256 120.7327 119.9743 120.0263 119.9994 119.2761 121.239 119.4848 119.2635 122.5159 118.2033 120.0027 122.2001 117.7912 119.9957 121.0872 118.9164 119.9896 120.0281 119.9823 120.0074 120.0367 119.9551 119.9893 120.0115 119.9991 119.9962 120.0435 119.9601 120.0075 120.026 119.9665 119.9793 120.0219 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 28 28 28 3 3 7 7 19 19 3 3 6 6 19 19 5 5 10 10 5 5 9 9 4 4 5 5 7 7 12 12 7 7 11 11 6 6 20 20 6 6 21 21 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 6 7 19 9 10 9 10 9 10 4 8 4 8 4 8 13 20 13 20 14 21 14 21 11 12 11 12 16 22 16 22 17 23 17 23 15 24 15 24 15 25 15 25 18 26 18 26 18 27 18 27 1 14 1 14 1 13 1 13 2 17 2 17 2 16 2 16 171.925 -63.6624 52.7869 -87.9234 92.114 149.9571 -30.0054 28.48 -151.4826 -5.7023 174.4091 116.4581 -63.4305 -120.8054 59.306 -179.9503 0.1265 0.0114 -179.9117 179.9575 -1.5843 -0.0042 178.454 150.1166 -29.7937 -29.9959 150.0938 -179.8992 -0.8069 0.0111 179.1034 179.9057 -0.4201 -0.0045 179.6697 -0.0071 -179.9741 179.9175 -0.0495 -0.0074 179.6639 -178.5321 1.1392 -0.0001 179.8232 -179.1319 0.6914 -0.0129 179.9049 -179.6943 0.2236 -179.9192 -0.0043 0.0478 179.9627 179.9265 0.0116 0.2549 -179.6599 -179.9091 -0.0173 0.2675 -179.8408 179.9156 0.0239 -0.0023 -179.894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 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= 8256 NPrTT= 43186 LenC2= 7411 LenP2D= 24787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.82D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00401 0.00556 0.01366 0.01652 0.01941 0.02118 0.02146 0.02151 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02163 0.02173 0.02188 0.02223 0.02245 0.02287 0.03516 0.06031 0.06983 0.08311 0.14582 0.15869 0.15988 0.15999 0.16000 0.16002 0.16010 0.16029 0.16879 0.17544 0.20159 0.21252 0.22003 0.22070 0.23012 0.23440 0.23773 0.24050 0.25001 0.25026 0.25414 0.26382 0.30500 0.32269 0.34200 0.34722 0.35213 0.35264 0.35274 0.35279 0.35285 0.35351 0.35458 0.35499 0.39693 0.41833 0.42368 0.42515 0.43242 0.44949 0.45523 0.46439 0.46497 0.46568 0.46661 0.47111 0.48204 0.48618 0.50594 0.52246 0.57316 0.81752 RFO step: Lambda=-4.38240668D-08. 1 2 3 0.00161380 0.00000118 0.00000000 0.00000072 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.66257 2.65159 2.75293 1.89349 2.40318 2.89636 2.93421 2.09399 2.67445 2.68057 2.80987 2.68864 2.69109 2.66956 2.07280 2.66444 2.07037 2.66133 2.06605 2.65622 2.06797 2.65423 2.06663 2.65817 2.06697 2.65875 2.06603 2.66145 2.06628 1.85616 1.93749 1.90078 1.87035 1.93920 1.90719 1.90736 2.10184 2.09826 2.08209 2.04040 2.12259 2.12018 2.14043 2.06120 2.08147 2.11080 2.09097 2.08113 2.10705 2.09321 2.08289 2.10501 2.10614 2.07197 2.11023 2.06486 2.10810 2.05902 2.12800 2.09613 2.06279 2.12647 2.09392 2.06992 2.06870 2.14455 2.06272 2.12659 2.09387 2.05864 2.12917 2.09537 2.06674 2.06815 2.14830 -1.90184 0.23860 2.29997 -1.88659 1.20664 2.27856 -0.91139 0.17256 -3.01739 -0.23867 2.90884 1.90073 -1.23494 -2.27656 0.87095 3.10200 -0.01387 0.00832 -3.10755 -3.10502 0.02892 -0.01124 3.12270 3.11272 -0.01480 -0.03506 3.12060 -3.12855 0.02579 -0.00118 -3.13003 3.13061 -0.00927 0.00260 -3.13728 0.00114 -3.13121 3.11716 -0.01520 0.00456 -3.14003 -3.12942 0.00916 -0.00074 -3.13913 3.12835 -0.01004 -0.00199 3.14126 3.13784 -0.00209 3.13925 -0.00817 -0.01141 3.12436 3.14112 0.00535 0.00247 -3.13330 -3.14124 0.00137 -0.00279 3.13983 -3.14058 -0.00001 -0.00062 3.13995 -0.00001 -0.00003 -0.00001 0.00003 0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00002 -0.00004 0.00000 0.00004 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00011 -0.00012 0.00004 0.00009 0.00008 -0.00006 0.00000 0.00003 0.00000 -0.00001 -0.00013 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00014 0.00016 0.00003 0.00004 -0.00011 0.00006 -0.00004 -0.00002 -0.00009 0.00004 0.00005 -0.00008 0.00009 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00005 0.00004 0.00005 -0.00004 -0.00001 0.00005 -0.00001 -0.00005 0.00001 -0.00003 -0.00015 -0.00045 -0.00044 -0.00031 -0.00030 -0.00021 -0.00020 -0.00005 0.00021 -0.00010 0.00016 -0.00010 0.00015 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00009 0.00000 -0.00008 -0.00046 -0.00051 -0.00073 -0.00078 -0.00009 -0.00019 -0.00004 -0.00014 0.00010 0.00011 0.00005 0.00005 0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00006 0.00009 0.00000 0.00002 0.00009 0.00011 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00003 0.00000 -0.00005 -0.00001 0.00004 -0.00004 0.00001 0.00006 0.00003 0.00004 0.00001 -0.00005 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00003 0.00002 0.00002 -0.00005 0.00009 -0.00001 0.00001 0.00004 -0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00012 -0.00006 -0.00002 -0.00002 -0.00008 0.00008 0.00010 0.00013 -0.00007 -0.00005 -0.00002 -0.00006 0.00008 0.00013 -0.00006 -0.00007 0.00003 -0.00001 -0.00002 0.00004 -0.00010 0.00006 0.00004 -0.00001 -0.00002 0.00005 -0.00007 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00072 -0.00086 -0.00076 -0.00093 -0.00083 -0.00082 -0.00071 -0.00095 -0.00084 0.00033 0.00033 0.00020 0.00020 0.00031 0.00031 0.00015 0.00012 0.00005 0.00001 -0.00016 -0.00007 -0.00005 0.00004 -0.00126 -0.00124 -0.00126 -0.00124 0.00005 -0.00014 0.00002 -0.00016 0.00002 0.00005 0.00003 0.00007 -0.00003 -0.00002 0.00000 0.00001 0.00004 0.00002 -0.00005 -0.00007 -0.00010 -0.00013 0.00009 0.00005 -0.00002 -0.00004 -0.00006 -0.00007 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00003 0.00011 0.00006 0.00015 0.00003 -0.00006 0.00005 -0.00004 -0.00013 -0.00016 0.00001 0.00012 0.00011 -0.00011 0.00009 0.00002 0.00001 0.00003 -0.00013 0.00007 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 0.00005 0.00000 0.00003 0.00001 -0.00013 -0.00003 -0.00016 0.00014 -0.00005 0.00011 -0.00001 0.00019 -0.00012 -0.00007 -0.00011 -0.00002 0.00012 0.00004 0.00003 -0.00008 0.00003 0.00001 -0.00004 0.00005 -0.00009 0.00004 0.00005 -0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00003 -0.00006 0.00002 -0.00004 0.00003 0.00005 0.00000 -0.00005 0.00006 0.00001 -0.00007 -0.00071 -0.00089 -0.00091 -0.00138 -0.00127 -0.00112 -0.00101 -0.00116 -0.00105 0.00028 0.00054 0.00010 0.00036 0.00021 0.00047 0.00016 0.00015 0.00004 0.00004 -0.00017 -0.00016 -0.00005 -0.00004 -0.00172 -0.00175 -0.00199 -0.00202 -0.00005 -0.00033 -0.00002 -0.00030 0.00012 0.00015 0.00009 0.00012 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00010 -0.00011 0.00018 0.00016 -0.00004 -0.00006 -0.00008 -0.00010 0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00009 0.00015 0.00010 0.00016 -0.00001 -0.00008 0.00000 -0.00006 2.66245 2.65143 2.75295 1.89360 2.40328 2.89625 2.93430 2.09401 2.67445 2.68060 2.80974 2.68871 2.69109 2.66956 2.07283 2.66441 2.07039 2.66130 2.06606 2.65621 2.06798 2.65427 2.06663 2.65820 2.06697 2.65880 2.06604 2.66148 2.06629 1.85603 1.93746 1.90062 1.87048 1.93916 1.90731 1.90736 2.10203 2.09815 2.08202 2.04029 2.12257 2.12031 2.14048 2.06124 2.08139 2.11083 2.09098 2.08109 2.10711 2.09313 2.08293 2.10506 2.10614 2.07192 2.11026 2.06483 2.10809 2.05905 2.12798 2.09612 2.06281 2.12644 2.09393 2.06995 2.06873 2.14449 2.06274 2.12655 2.09389 2.05869 2.12917 2.09532 2.06680 2.06816 2.14823 -1.90254 0.23770 2.29906 -1.88797 1.20538 2.27744 -0.91240 0.17140 -3.01843 -0.23839 2.90938 1.90083 -1.23459 -2.27635 0.87142 3.10216 -0.01372 0.00836 -3.10752 -3.10519 0.02876 -0.01129 3.12266 3.11100 -0.01655 -0.03705 3.11858 -3.12859 0.02546 -0.00120 -3.13033 3.13072 -0.00912 0.00268 -3.13716 0.00113 -3.13120 3.11715 -0.01518 0.00458 -3.14001 -3.12941 0.00918 -0.00084 -3.13925 3.12853 -0.00987 -0.00204 3.14120 3.13776 -0.00218 3.13925 -0.00818 -0.01143 3.12432 3.14112 0.00536 0.00246 -3.13330 -3.14116 0.00152 -0.00269 3.13999 -3.14059 -0.00009 -0.00061 3.13989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000012 0.005377 0.001614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.536069e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 15 18 5 28 7 6 7 19 9 10 8 11 12 13 20 14 21 16 22 17 23 15 24 15 25 18 26 18 27 1.409 1.4032 1.4568 1.002 1.2717 1.5327 1.5527 1.1081 1.4153 1.4185 1.4869 1.4228 1.4241 1.4127 1.0969 1.41 1.0956 1.4083 1.0933 1.4056 1.0943 1.4046 1.0936 1.4066 1.0938 1.407 1.0933 1.4084 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 3 6 6 7 5 5 9 4 4 5 7 7 11 6 6 13 6 6 14 8 8 16 8 8 17 9 9 15 10 10 15 1 1 13 11 11 18 12 12 18 2 2 16 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 6 7 19 7 19 19 9 10 10 5 8 8 11 12 12 13 20 20 14 21 21 16 22 22 17 23 23 15 24 24 15 25 25 13 14 14 18 26 26 18 27 27 16 17 17 106.3502 111.0101 108.9066 107.1629 111.1082 109.274 109.284 120.4263 120.2217 119.2948 116.9063 121.6153 121.4775 122.6379 118.0981 119.2592 120.94 119.8036 119.2402 120.7252 119.9324 119.341 120.6081 120.6731 118.7149 120.9074 118.3075 120.7851 117.9732 121.9255 120.0992 118.1893 121.8375 119.9729 118.5978 118.5277 122.8737 118.1854 121.8445 119.9698 117.9516 121.9924 120.0559 118.4155 118.4963 123.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 28 28 28 3 3 7 7 19 19 3 3 6 6 19 19 5 5 10 10 5 5 9 9 4 4 5 5 7 7 12 12 7 7 11 11 6 6 20 20 6 6 21 21 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 6 7 19 9 10 9 10 9 10 4 8 4 8 4 8 13 20 13 20 14 21 14 21 11 12 11 12 16 22 16 22 17 23 17 23 15 24 15 24 15 25 15 25 18 26 18 26 18 27 18 27 1 14 1 14 1 13 1 13 2 17 2 17 2 16 2 -108.9671 13.6705 131.7784 -108.0938 69.1355 130.5518 -52.2189 9.8871 -172.8836 -13.6746 166.6644 108.904 -70.7571 -130.4372 49.9018 177.7315 -0.7947 0.4767 -178.0496 -177.9046 1.6571 -0.644 178.9177 178.3458 -0.8479 -2.0091 178.7972 -179.2525 1.4777 -0.0677 -179.3376 179.3705 -0.5314 0.1487 -179.7532 0.0655 -179.4052 178.5999 -0.8708 0.2615 -179.9106 -179.3028 0.5251 -0.0426 -179.8591 179.2413 -0.5752 -0.1143 179.981 179.7852 -0.1196 179.8657 -0.4681 -0.6535 179.0127 179.9728 0.3064 0.1416 -179.5248 -179.98 0.0786 -0.1599 179.8987 -179.9419 -0.0006 -0.0353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.1454063999999 AuxInfo=1/0/N:9,10,11,12,13,14,16,17,6,8,15,18,5,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28FFOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s4s5;s7;s6;s6;s8;s8;s9;s10;s1s13s14;s11;s12;s2s16s17;s5;s9;s10;s11;s12;s13;s14;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.442275 0.000000 6.240172 7.834992 0.000000 7.207865 6.302799 2.637895 0.000000 5.620880 6.509561 1.424492 2.412128 0.000000 4.108964 6.628600 2.396690 3.466197 1.511917 0.000000 6.388368 5.583536 2.422519 1.247680 1.544351 2.551179 0.000000 6.536642 4.129175 3.784794 2.343787 2.606875 3.201448 1.454362 0.000000 3.638257 7.252798 3.198470 4.758900 2.499983 1.384718 3.776843 4.271082 0.000000 3.638453 6.522819 3.235601 3.579588 2.500217 1.384759 2.885581 3.350864 2.415934 0.000000 6.554162 3.637935 4.357002 3.549694 3.015026 3.462579 2.467408 1.394918 4.136251 3.917151 0.000000 7.090707 3.638325 4.867928 2.842792 3.827906 4.245423 2.468022 1.394881 5.396119 3.978257 2.416029 0.000000 2.368165 7.744616 4.427757 5.857472 3.781984 2.398479 4.900305 5.231592 1.394995 2.789921 5.071667 6.178117 0.000000 2.368437 7.065629 4.454411 4.947116 3.781923 2.398246 4.251261 4.511579 2.789609 1.394862 4.894535 4.987597 2.416028 0.000000 1.339586 7.657518 4.940697 5.934840 4.281295 2.769378 5.090821 5.331475 2.415991 2.416098 5.398605 6.003893 1.394897 1.394904 0.000000 7.123226 2.367773 5.745910 4.721869 4.386698 4.637427 3.746695 2.416156 5.181982 4.905119 1.394981 2.789892 5.905609 5.664192 6.122933 0.000000 7.619591 2.368389 6.142192 4.216143 4.980328 5.247627 3.746911 2.415923 6.233766 4.953823 2.789659 1.394847 6.878996 5.744572 6.662518 2.415974 0.000000 7.634981 1.339354 6.510509 4.988316 5.205734 5.411125 4.244182 2.789821 6.142416 5.353419 2.415984 2.416113 6.758463 6.050304 6.716690 1.394811 1.394935 0.000000 6.090510 6.440137 2.023408 3.106821 1.095464 2.154836 2.154463 2.869294 2.635458 3.362388 2.805320 4.237721 4.008151 4.519278 4.775365 4.151264 5.226818 5.192076 0.000000 4.513305 7.611642 3.278625 5.121984 2.715173 2.157990 4.130760 4.658716 1.086085 3.403545 4.326109 5.921728 2.148725 3.875663 3.396742 5.393675 6.740975 6.515748 2.440250 0.000000 4.499745 6.353158 3.354821 2.973197 2.737624 2.170602 2.575123 3.066815 3.411064 1.085405 3.978680 3.401764 3.874742 2.134191 3.387104 4.941963 4.490330 5.156566 3.729134 4.317659 0.000000 6.450349 4.494812 4.029295 3.881464 2.723836 3.225669 2.721374 2.176410 3.617333 4.034392 1.085200 3.413665 4.666709 4.996862 5.264923 2.129621 3.874213 3.383945 2.161636 3.566636 4.321665 0.000000 7.374068 4.508338 4.947316 2.620796 4.150312 4.583185 2.703881 2.166270 5.861797 4.112922 3.408218 1.086910 6.617537 5.132780 6.307345 3.876651 2.143154 3.393651 4.755566 6.464300 3.293344 4.327441 0.000000 2.616383 8.424986 5.231705 6.847485 4.652785 3.384563 5.859190 6.153451 2.154394 3.875853 5.828810 7.146910 1.085932 3.399990 2.153819 6.580367 7.771829 7.517698 4.704224 2.472991 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13092 0.86136 1.02456 0.90592 1.29936 1.23011 1.41538 0.43011 0.38836 0.48062 1.13093 0.86135 1.02556 0.90594 1.27164 1.24205 1.42895 0.41196 0.39451 0.48646 1.13232 0.85943 0.94729 0.90621 1.17550 0.96413 1.31762 0.41846 0.18909 0.49012 1.13252 0.85913 0.97654 0.86285 1.26346 1.08989 1.01925 0.40377 0.28000 0.29036 1.17431 0.81391 0.73407 0.66645 0.86276 0.79893 0.94310 0.12071 0.04667 0.17621 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0.78669 0.76576 0.97144 0.09005 0.08247 -0.06002 0.52245 0.27171 0.51927 0.23162 0.51905 0.21934 0.52010 0.24149 0.51393 0.20650 0.51479 0.22815 0.51463 0.22808 0.51392 0.22476 0.51366 0.22286 0.49613 0.15189 -1.5296 0.8166 2.5708 3.1008 -112.7980 -114.2645 -88.4996 1.6543 5.2761 -7.3193 -7.6107 -9.0771 16.6878 1.6543 5.2761 -7.3193 -12.3830 -1.1536 -1.9940 -7.3549 -8.4181 0.1660 -1.9270 9.6761 29.6320 6.1814 -4269.2009 -1578.1567 -566.4909 38.4101 113.5365 -8.5448 -85.4438 -5.1028 -1.7604 -1106.5843 -684.7462 -356.8597 22.5217 -1.4932 -5.5855 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 0 238.1454063999999 AuxInfo=1/0/N:9,10,11,12,13,14,16,17,6,8,15,18,5,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28FFOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s4s5;s7;s6;s6;s8;s8;s9;s10;s1s13s14;s11;s12;s2s16s17;s5;s9;s10;s11;s12;s13;s14;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.062428 0.000000 6.380061 7.979973 0.000000 7.189112 6.415624 2.628589 0.000000 5.740304 6.664576 1.456790 2.411494 0.000000 4.208231 6.895007 2.464232 3.400666 1.532689 0.000000 6.487008 5.686432 2.449295 1.271707 1.552715 2.544437 0.000000 6.770657 4.200476 3.841254 2.410533 2.651972 3.279959 1.486920 0.000000 3.700018 7.178543 3.471598 4.720655 2.559127 1.415257 3.711364 4.131339 0.000000 3.700244 7.312038 3.135563 3.533769 2.559286 1.418499 3.049263 3.798726 2.445339 0.000000 6.457582 3.692493 4.467001 3.705926 3.067938 3.370430 2.552866 1.422765 3.724515 4.151407 0.000000 7.774427 3.689719 4.932096 2.829639 3.933118 4.557572 2.496694 1.424066 5.484889 4.797723 2.456174 0.000000 2.419196 7.826695 4.668304 5.823824 3.863716 2.460576 4.884939 5.193691 1.412673 2.835778 4.706713 6.446586 0.000000 2.420106 7.945610 4.419305 4.897542 3.860233 2.458423 4.393656 4.925698 2.831488 1.409961 5.049657 5.862222 2.469053 0.000000 1.408972 8.162222 5.016257 5.857830 4.331390 2.799261 5.120642 5.491812 2.414504 2.416694 5.254020 6.574910 1.404560 1.406642 0.000000 7.205876 2.413968 5.869624 4.869332 4.476230 4.666300 3.837461 2.459273 4.846577 5.330625 1.408314 2.836015 5.630429 6.051216 6.155966 0.000000 8.413660 2.416209 6.232709 4.235071 5.112336 5.590161 3.800052 2.461714 6.310233 5.850626 2.841671 1.405610 7.158586 6.747874 7.322864 2.475192 0.000000 8.129712 1.403162 6.588950 5.042152 5.292177 5.597701 4.283363 2.797315 6.008616 6.041885 2.415495 2.411445 6.774317 6.799133 7.108155 1.406950 1.408377 0.000000 6.199426 6.525754 2.074320 3.184251 1.108092 2.167536 2.185226 2.873482 2.628212 3.459149 2.896673 4.229509 4.038512 4.624510 4.815763 4.240301 5.248967 5.215231 0.000000 4.585429 7.191027 3.660405 5.097168 2.761552 2.179272 4.000801 4.328158 1.096877 3.440394 3.720511 5.738555 2.170850 3.928123 3.409776 4.790851 6.495009 6.064722 2.370512 0.000000 4.584327 7.413704 3.081053 2.923497 2.762401 2.182515 2.832029 3.738219 3.439679 1.095590 4.442638 4.502512 3.931301 2.168449 3.411159 5.620356 5.666795 6.111132 3.822711 4.347937 0.000000 5.892540 4.568406 4.135754 4.064279 2.711451 2.835068 2.799994 2.192404 2.862254 3.874676 1.093305 3.453685 3.901832 4.697826 4.674032 2.158282 3.934869 3.403757 2.322447 2.692771 4.394831 0.000000 8.231752 4.589287 4.942054 2.469974 4.216124 4.944273 2.666168 2.168751 6.054995 5.001384 3.438281 1.094320 7.027551 6.129127 7.023549 3.930037 2.178949 3.415523 4.681242 6.387536 4.472648 4.347799 0.000000 2.643508 8.301607 5.551650 6.829166 4.753871 3.461110 5.826809 6.027543 2.196722 3.929058 5.346942 7.297527 1.093612 3.450444 2.170121 6.128145 7.899247 7.356698 4.741010 2.526993 5.024497 4.452576 7.957079 0.000000 2.642002 8.492344 5.185634 5.404692 4.750898 3.459738 5.094145 5.616748 3.924982 2.193498 5.868036 6.370908 3.449420 1.093792 2.170792 6.792002 7.232610 7.392243 5.604554 5.021544 2.523943 5.641311 6.521651 4.336022 0.000000 7.299033 2.636480 6.557131 5.850712 5.134653 5.171443 4.740115 3.460976 5.055940 5.921554 2.191665 3.928901 5.703961 6.486195 6.360599 1.093298 3.454515 2.170627 4.752738 4.871792 6.363577 2.510634 5.023074 6.013402 7.269311 0.000000 9.293795 2.641081 7.119640 4.909439 6.087004 6.584700 4.686550 3.463792 7.361630 6.728160 3.934713 2.190864 8.173640 7.597413 8.249198 3.455028 1.093429 2.172943 6.273580 7.579520 6.436150 5.027779 2.545042 8.928981 7.981230 4.339060 0.000000 6.861000 7.993083 1.001991 1.996332 1.986970 3.017036 2.316035 3.798450 4.227218 3.347824 4.708560 4.651829 5.362552 4.691130 5.515084 6.071492 6.026291 6.591022 2.769387 4.529860 2.951961 4.600035 4.449566 6.319534 5.303370 6.880338 6.809622 0.000000 0.5877695 0.2378536 0.1927912 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= 194 195 195 195 195 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 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= 8256 NPrTT= 43186 LenC2= 7335 LenP2D= 24456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.30D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -888.237695009474 -888.207592595666 0.030102413808 -888.439854395348 -0.232261799682 -888.465491577124 -0.025637181776 -888.517366939226 -0.051875362102 -888.521185063627 -0.003818124401 -888.521699521094 -0.000514457467 -888.521760864843 -0.000061343749 -888.521768313103 -0.000007448260 -888.521830797517 -0.000062484414 -888.521830825754 -0.000000028238 -888.521831126829 -0.000000301075 -888.521831247273 -0.000000120443 -888.521831287114 -0.000000039842 -888.521831287865 -0.000000000750 -888.521831287940 -0.000000000075 -888.521831287936 0.000000000005 -888.521831287944 -0.000000000009 -888.521831288 18 8.855238647352e+02 -4.552796970727e+03 1.543229437109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.01772931e-01 3.21263583e-01 1.01141457e+00 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.029246543 0.038014206 -0.010594940 -0.031181523 0.034470360 0.003953494 0.026163310 -0.007168714 -0.006346145 -0.002622110 -0.020396860 -0.016114348 -0.007610085 0.003963741 0.001539386 -0.025456645 -0.025758250 0.007252108 0.008136027 -0.003357028 0.002102842 0.008606722 0.001070342 0.006167939 0.008334575 0.007395583 0.007705735 0.005363422 0.008842618 -0.014313980 -0.003001133 0.010068356 0.010204139 -0.009587520 0.002880512 -0.010464004 0.010956512 0.006870628 0.012442802 0.001425477 0.007064059 -0.015250544 -0.026551924 -0.034191111 0.009220307 -0.001920991 0.006893289 0.014459787 -0.007387805 0.001947989 -0.013234197 0.027934792 -0.030209199 -0.002628513 -0.005551725 0.009398027 0.012215006 -0.000477499 -0.003224188 0.004931517 -0.004438983 -0.004183457 -0.002287132 0.004617197 -0.002220459 0.003244216 0.002437125 -0.004898591 -0.002388651 0.004598475 0.003652638 0.003193988 0.001352655 0.003683890 -0.005310140 -0.002009784 0.003797048 0.004708075 -0.004011153 0.002775106 -0.004085370 -0.007363952 -0.017180535 -0.000323379 0.038014206 0.013046982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -888.551110587452 -888.551130089841 -0.000019502389 -888.551129887199 0.000000202642 -888.551130177639 -0.000000290439 -888.551130207645 -0.000000030007 -888.551130213944 -0.000000006298 -888.551130214097 -0.000000000153 -888.551130214127 -0.000000000030 -888.551130214133 -0.000000000006 -888.551130214 9 8.843343234083e+02 -4.504293074595e+03 1.519553554402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 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 -24.299701 -24.280867 -18.788977 -18.761483 -10.023092 -10.016828 -10.001740 -9.979015 -9.952355 -9.951760 -9.947051 -9.946302 -9.945846 -9.936757 -9.932719 -9.931211 -9.930429 -9.930111 -1.129600 -1.109234 -0.988289 -0.930040 -0.821752 -0.805084 -0.737113 -0.721146 -0.712907 -0.704463 -0.651860 -0.600430 -0.593258 -0.582647 -0.555464 -0.529655 -0.508766 -0.495279 -0.484879 -0.463785 -0.455025 -0.450628 -0.431135 -0.424484 -0.419461 -0.416464 -0.415737 -0.403031 -0.398887 -0.392117 -0.380795 -0.373160 -0.362694 -0.353513 -0.346837 -0.335105 -0.330463 -0.327762 -0.313778 -0.291862 -0.268796 -0.257353 -0.251949 -0.250798 -0.233256 -0.221092 -0.124527 -0.077069 -0.062658 -0.056601 -0.031069 0.026873 0.038520 0.054325 0.073900 0.075381 0.088097 0.093404 0.098046 0.119322 0.122363 0.132296 0.134289 0.140824 0.141658 0.149011 0.153865 0.174507 0.176733 0.190578 0.196228 0.211631 0.227436 0.237379 0.244862 0.255502 0.265379 0.268631 0.278169 0.280550 0.287132 0.294717 0.306180 0.310987 0.318469 0.322043 0.325122 0.331368 0.338264 0.340659 0.346079 0.354188 0.357334 0.366411 0.372559 0.382820 0.391890 0.393355 0.397306 0.407903 0.409190 0.418790 0.427524 0.439171 0.440144 0.458030 0.467489 0.488453 0.498095 0.506665 0.510303 0.521502 0.541759 0.562931 0.588781 0.595068 0.603214 0.611522 0.625493 0.635104 0.646852 0.672346 0.689877 0.707199 0.718524 0.752246 0.780514 0.812545 0.816279 0.851757 0.866455 0.875036 0.881044 0.886556 0.890062 0.895697 0.911398 0.927918 0.936718 0.953078 0.956220 0.959167 0.981556 1.005644 1.008106 1.028656 1.040595 1.057904 1.091547 1.107341 1.125478 1.167718 1.185620 1.204800 1.223599 1.288691 1.342491 1.362568 1.442628 1.469914 1.681960 1.740807 1.906391 1.924064 22.226870 22.315656 22.448681 22.480867 22.530746 22.542139 22.548863 22.593127 22.631775 22.647746 22.663113 22.671308 22.742187 22.753103 41.523316 41.535182 52.964469 52.983630 37.167724 37.167906 29.117029 29.117777 15.957588 15.954887 15.957683 15.957403 15.953762 15.953613 15.954158 15.954214 15.954448 15.954945 15.954810 15.954501 15.954408 15.954705 3.667939 3.670723 2.520621 2.617164 1.568715 1.565736 1.740588 1.647953 1.817759 1.618006 1.866127 1.770736 1.627877 1.482085 1.747473 1.424610 1.930001 1.773428 1.840107 1.550899 1.786713 1.703917 1.388533 1.797908 1.769457 1.256731 1.698071 1.333060 2.093872 1.735231 1.735702 1.832159 2.215130 1.752914 2.128673 1.760246 1.922700 1.988431 2.275031 2.288009 1.173345 1.768099 1.277953 1.920001 2.079894 2.095275 1.892426 1.405613 1.413292 1.708220 1.884429 2.410179 2.359283 1.957445 1.816567 1.673982 1.555995 1.490047 1.538620 1.753209 1.349421 1.326859 1.370545 1.438433 1.323968 1.486590 1.547243 1.800410 1.441726 1.023516 1.556226 1.374737 1.640987 1.467340 1.490794 1.762091 1.592216 1.431940 1.507558 1.622208 1.522384 1.426324 1.799112 1.671497 1.550884 1.708480 1.612077 1.629895 1.781826 1.822812 1.953011 1.865684 1.692235 1.691912 1.796780 2.118988 2.004133 1.759859 2.116624 1.881514 2.251922 1.997348 1.986402 1.915282 1.995748 2.104715 2.187697 1.779514 2.204186 2.421876 1.723093 2.031563 2.128618 2.486998 3.153674 2.753088 3.255810 2.518663 2.194317 2.474489 2.256294 1.993111 2.298396 2.435546 2.403400 2.540915 2.363901 2.351709 2.674878 2.971773 2.671405 3.114471 2.891368 3.144137 2.987968 2.979343 2.981168 2.970645 2.970520 3.075954 2.962255 2.823764 2.982837 3.030980 2.700671 2.903777 3.047566 2.952336 3.228110 3.128543 2.898729 2.734046 2.653328 2.822451 2.744797 2.808827 2.803959 2.763183 2.926060 2.977742 5.177868 4.991643 6.413905 6.419279 57.409713 57.404550 57.410183 57.407695 57.406877 57.401825 57.407684 57.404327 57.383954 57.393591 57.398008 57.397758 57.382365 57.384011 105.843127 105.846486 135.435031 135.434856 8.843343234083D+02 PT3430.300S 2017-07-29T09:19:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F O O C C C C C C C C C C C C C C H H H H H H H H H H -0.166692 -0.159356 -0.400183 -0.177793 -0.337129 0.584577 -0.025072 0.416317 -0.390186 -0.340625 -0.358104 -0.351135 -0.393214 -0.395933 0.313435 -0.389404 -0.377244 0.322063 0.205841 0.249111 0.261604 0.238414 0.279571 0.257065 0.257293 0.261320 0.263482 0.351977 0.00000 -10.01683 -10.00174 -9.97902 -9.95236 -9.95176 -9.94705 -9.94630 -9.94585 -9.93676 -9.93272 -9.93121 -9.93043 -9.93011 -1.12960 -1.10923 -0.98829 -0.93004 -0.82175 -0.80508 -0.73711 -0.72115 -0.71291 -0.70446 -0.65186 -0.60043 -0.59326 -0.58265 -0.55546 -0.52966 -0.50877 -0.49528 -0.48488 -0.46379 -0.45503 -0.45063 -0.43113 -0.42448 -0.41946 -0.41646 -0.41574 -0.40303 -0.39889 -0.39212 -0.38079 -0.37316 -0.36269 -0.35351 -0.34684 -0.33511 -0.33046 -0.32776 -0.31378 -0.29186 -0.26880 -0.25735 -0.25195 -0.25080 -0.23326 -0.22109 -0.12453 -0.07707 -0.06266 -0.05660 -0.03107 0.02687 0.03852 0.05432 0.07390 0.07538 0.08810 0.09340 0.09805 0.11932 0.12236 0.13230 0.13429 0.14082 0.14166 0.14901 0.15387 0.17451 0.17673 0.19058 0.19623 0.21163 0.22744 0.23738 0.24486 0.25550 0.26538 0.26863 0.27817 0.28055 0.28713 0.29472 0.30618 0.31099 0.31847 0.32204 0.32512 0.33137 0.33826 0.34066 0.34608 0.35419 0.35733 0.36641 0.37256 0.38282 0.39189 0.39335 0.39731 0.40790 0.40919 0.41879 0.42752 0.43917 0.44014 0.45803 0.46749 0.48845 0.49810 0.50667 0.51030 0.52150 0.54176 0.56293 0.58878 0.59507 0.60321 0.61152 0.62549 0.63510 0.64685 0.67235 0.68988 0.70720 0.71852 0.75225 0.78051 0.81254 0.81628 0.85176 0.86646 0.87504 0.88104 0.88656 0.89006 0.89570 0.91140 0.92792 0.93672 0.95308 0.95622 0.95917 0.98156 1.00564 1.00811 1.02866 1.04059 1.05790 1.09155 1.10734 1.12548 1.16772 1.18562 1.20480 1.22360 1.28869 1.34249 1.36257 1.44263 1.46991 1.68196 1.74081 1.90639 1.92406 22.22687 22.31566 22.44868 22.48087 22.53075 22.54214 22.54886 22.59313 22.63178 22.64775 22.66311 22.67131 22.74219 22.75310 41.52332 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6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13099 0.86132 1.02601 0.91669 1.26710 1.23019 1.41874 0.43874 0.41813 0.49435 1.13099 0.86131 1.02734 0.91609 1.24760 1.25738 1.40990 0.41655 0.42616 0.49568 1.13236 0.85942 0.94593 0.92182 1.23747 1.03998 1.15762 0.47894 0.31168 0.35530 1.13254 0.85914 0.97369 0.87724 1.23900 1.07298 1.05158 0.43137 0.31470 0.28997 1.17437 0.81393 0.73226 0.66904 0.85353 0.78005 0.94370 0.09030 0.05482 0.25040 1.17439 0.81401 0.75634 0.37042 0.82429 0.84815 0.91620 0.08221 -0.03748 -0.33549 1.17464 0.81370 0.79122 0.38798 0.86823 0.79672 0.78954 0.10563 0.11129 0.10244 1.17433 0.81387 0.75058 0.47285 0.88009 0.86123 0.87700 -0.04351 -0.01872 -0.10332 1.17439 0.81406 0.75222 0.55867 0.82527 0.85182 0.93543 0.18565 0.14821 0.17117 1.17438 0.81403 0.75325 0.55544 0.82488 0.85357 0.93383 0.15420 0.16562 0.11658 1.17440 0.81393 0.75568 0.57078 0.89678 0.83922 0.86719 0.14961 0.10280 0.14710 1.17441 0.81400 0.75680 0.55846 0.86387 0.85905 0.87744 0.06546 0.16509 0.18603 1.17434 0.81414 0.75000 0.54940 0.84429 0.87013 0.91702 0.18192 0.17935 0.09235 1.17435 0.81413 0.75086 0.55098 0.83906 0.85781 0.93410 0.17051 0.13164 0.13605 1.17455 0.81398 0.78263 0.33142 0.76475 0.75064 0.96457 0.11773 0.08173 -0.09841 1.17434 0.81412 0.75067 0.54557 0.87033 0.88103 0.88330 0.08390 0.19980 0.17862 1.17434 0.81412 0.74990 0.56207 0.91344 0.85170 0.86854 0.17391 0.11637 0.14443 1.17458 0.81394 0.78695 0.32705 0.78395 0.77131 0.91503 0.03380 0.06338 -0.00422 0.51270 0.25045 0.51493 0.24533 0.51393 0.22798 0.51526 0.23544 0.50864 0.20586 0.50943 0.23124 0.50908 0.23290 0.50835 0.22664 0.50823 0.22505 0.46846 0.16179 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 O O C C C C C C C C C C C C C C H H H H H H H H H H -0.202273 -0.189011 -0.440529 -0.242223 -0.362401 0.586978 0.058602 0.335603 -0.416880 -0.345791 -0.317496 -0.320621 -0.372925 -0.359486 0.316397 -0.381683 -0.368826 0.334235 0.236858 0.239744 0.258092 0.249307 0.285506 0.259322 0.258021 0.265001 0.266722 0.369754 0.00000 -8.25170908e-01 4.83198854e-01 3.38119451e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0974 1.2282 0.8594 2.5780 -113.3445 -118.2984 -91.8257 3.2656 2.6564 3.5879 -5.5216 -10.4756 15.9972 3.2656 2.6564 3.5879 -40.6018 25.8527 -7.0978 -15.9471 -28.4476 -28.2457 9.8813 16.7695 -4.0855 13.1460 -4837.1510 -1641.3394 -569.8482 39.5664 156.4328 3.7269 -48.5553 5.8853 -87.3652 -1196.6799 -759.4634 -355.9255 0.5026 -14.8434 7.1083 0 -888.5511302 4.763E-9 2.039E-5 -4.1051847,-7.7883171,11.8935018,2.4279157,1.9749522,2.6675195 C01 [X(C14H10F2O2)] -0.8251709 0.4831989 0.3381195 @ -0.000005303 -0.000007981 0.000003172 0.000018210 -0.000016159 -0.000013548 0.000016763 0.000016429 0.000016981 0.000005804 -0.000036560 -0.000014991 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AuxInfo=1/0/N:9,10,11,12,13,14,16,17,6,8,15,18,5,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28FFOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s4s5;s7;s6;s6;s8;s8;s9;s10;s1s13s14;s11;s12;s2s16s17;s5;s9;s10;s11;s12;s13;s14;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000103786 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10F2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1454063999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,16,17,6,8,15,18,5,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28FFOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s4s5;s7;s6;s6;s8;s8;s9;s10;s1s13s14;s11;s12;s2s16s17;s5;s9;s10;s11;s12;s13;s14;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20228.inp" -scrdir="/scratch/" chk=000103786-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103786 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000225 0.000070 0.052181 0.017135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.207483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.8540268053 200 472 200 64 64 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 0 238.1454063999999 AuxInfo=1/0/N:9,10,11,12,13,14,16,17,6,8,15,18,5,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28FFOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s4s5;s7;s6;s6;s8;s8;s9;s10;s1s13s14;s11;s12;s2s16s17;s5;s9;s10;s11;s12;s13;s14;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.062428 0.000000 6.380061 7.979974 0.000000 7.189112 6.415625 2.628589 0.000000 5.740304 6.664577 1.456790 2.411494 0.000000 4.208232 6.895007 2.464232 3.400665 1.532689 0.000000 6.487008 5.686433 2.449294 1.271707 1.552714 2.544436 0.000000 6.770657 4.200476 3.841254 2.410533 2.651972 3.279958 1.486921 0.000000 3.700018 7.178544 3.471598 4.720655 2.559127 1.415257 3.711363 4.131339 0.000000 3.700244 7.312038 3.135563 3.533769 2.559286 1.418498 3.049263 3.798725 2.445339 0.000000 6.457581 3.692493 4.467002 3.705926 3.067939 3.370430 2.552867 1.422765 3.724514 4.151407 0.000000 7.774427 3.689719 4.932097 2.829639 3.933119 4.557572 2.496695 1.424066 5.484890 4.797724 2.456174 0.000000 2.419195 7.826695 4.668304 5.823824 3.863717 2.460576 4.884939 5.193691 1.412673 2.835778 4.706713 6.446586 0.000000 2.420106 7.945611 4.419305 4.897542 3.860233 2.458423 4.393656 4.925698 2.831488 1.409961 5.049658 5.862223 2.469054 0.000000 1.408973 8.162223 5.016257 5.857830 4.331390 2.799261 5.120642 5.491812 2.414504 2.416694 5.254020 6.574910 1.404561 1.406642 0.000000 7.205876 2.413969 5.869624 4.869332 4.476230 4.666299 3.837461 2.459273 4.846576 5.330625 1.408313 2.836015 5.630429 6.051216 6.155966 0.000000 8.413660 2.416210 6.232709 4.235071 5.112337 5.590161 3.800053 2.461714 6.310233 5.850626 2.841672 1.405609 7.158587 6.747874 7.322864 2.475192 0.000000 8.129711 1.403163 6.588950 5.042151 5.292177 5.597700 4.283363 2.797314 6.008616 6.041884 2.415495 2.411444 6.774317 6.799133 7.108155 1.406951 1.408377 0.000000 6.199426 6.525754 2.074321 3.184252 1.108092 2.167536 2.185226 2.873483 2.628212 3.459149 2.896673 4.229510 4.038512 4.624511 4.815763 4.240300 5.248967 5.215231 0.000000 4.585429 7.191027 3.660404 5.097168 2.761552 2.179272 4.000800 4.328157 1.096877 3.440393 3.720511 5.738555 2.170850 3.928123 3.409776 4.790850 6.495009 6.064722 2.370512 0.000000 4.584327 7.413705 3.081053 2.923498 2.762400 2.182515 2.832029 3.738218 3.439678 1.095590 4.442638 4.502512 3.931301 2.168449 3.411158 5.620355 5.666795 6.111131 3.822711 4.347936 0.000000 5.892540 4.568406 4.135755 4.064279 2.711452 2.835069 2.799995 2.192404 2.862254 3.874676 1.093304 3.453685 3.901833 4.697827 4.674032 2.158281 3.934868 3.403756 2.322447 2.692771 4.394831 0.000000 8.231752 4.589287 4.942054 2.469974 4.216124 4.944273 2.666169 2.168751 6.054995 5.001384 3.438281 1.094320 7.027551 6.129128 7.023549 3.930036 2.178949 3.415522 4.681242 6.387535 4.472648 4.347798 0.000000 2.643507 8.301607 5.551650 6.829166 4.753872 3.461110 5.826809 6.027543 2.196722 3.929058 5.346942 7.297527 1.093612 3.450444 2.170122 6.128144 7.899247 7.356697 4.741010 2.526994 5.024497 4.452577 7.957079 0.000000 2.642003 8.492344 5.185634 5.404692 4.750897 3.459737 5.094144 5.616747 3.924982 2.193498 5.868035 6.370908 3.449420 1.093791 2.170792 6.792002 7.232609 7.392243 5.604554 5.021544 2.523942 5.641310 6.521650 4.336023 0.000000 7.299033 2.636480 6.557131 5.850711 5.134654 5.171442 4.740115 3.460976 5.055940 5.921553 2.191665 3.928901 5.703961 6.486195 6.360599 1.093298 3.454515 2.170627 4.752738 4.871791 6.363577 2.510633 5.023074 6.013401 7.269310 0.000000 9.293795 2.641081 7.119640 4.909439 6.087004 6.584700 4.686550 3.463792 7.361630 6.728160 3.934713 2.190863 8.173640 7.597413 8.249198 3.455028 1.093429 2.172942 6.273581 7.579520 6.436149 5.027778 2.545042 8.928980 7.981229 4.339060 0.000000 6.861001 7.993084 1.001991 1.996332 1.986970 3.017036 2.316035 3.798450 4.227218 3.347824 4.708561 4.651830 5.362552 4.691131 5.515085 6.071493 6.026290 6.591022 2.769388 4.529861 2.951962 4.600036 4.449566 6.319534 5.303370 6.880338 6.809622 0.000000 C14H10F2O2 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 0 238.1454063999999 AuxInfo=1/0/N:9,10,11,12,13,14,16,17,6,8,15,18,5,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28FFOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s4s5;s7;s6;s6;s8;s8;s9;s10;s1s13s14;s11;s12;s2s16s17;s5;s9;s10;s11;s12;s13;s14;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5877695 0.2378536 0.1927912 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= 8256 NPrTT= 43186 LenC2= 7335 LenP2D= 24456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.30D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -888.299580789246 -888.378536474227 -0.078955684980 -888.464725582181 -0.086189107954 -887.818973014344 0.645752567837 -888.488269443971 -0.669296429628 -888.549806279968 -0.061536835996 -888.551002980986 -0.001196701018 -888.551303278690 -0.000300297704 -888.551314112783 -0.000010834093 -888.551322057401 -0.000007944619 -888.551050548790 0.000271508611 -888.551051490780 -0.000000941990 -888.551051116983 0.000000373797 -888.551051590981 -0.000000473999 -888.551051601620 -0.000000010638 -888.551051602846 -0.000000001226 -888.551051603145 -0.000000000299 -888.551051603169 -0.000000000024 -888.551051603160 0.000000000010 -888.551051603 19 8.843348886284e+02 -4.504293794610e+03 1.519553827573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083702. 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= 20100 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= 1.00D-14 1.15D-09 XBig12= 3.91D+02 9.60D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 1.27D+02 1.95D+00. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 7.69D-01 8.04D-02. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 4.49D-04 1.73D-03. 71 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 1.01D-07 2.86D-05. 13 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 1.68D-11 3.99D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 3.98D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 423 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.877 -1.016 156.322 -8.264 -19.814 127.312 299.275 -8.063 345.270 -19.027 -70.128 275.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1677.500S 2017-07-29T09:27:00.000+02:00 -24.29970 -24.28087 -18.78898 -18.76148 -10.02307 -10.01682 -10.00174 -9.97902 -9.95233 -9.95174 -9.94704 -9.94628 -9.94583 -9.93675 -9.93272 -9.93121 -9.93043 -9.93011 -1.12960 -1.10924 -0.98829 -0.93004 -0.82171 -0.80508 -0.73711 -0.72115 -0.71291 -0.70446 -0.65186 -0.60043 -0.59325 -0.58265 -0.55546 -0.52963 -0.50874 -0.49528 -0.48488 -0.46378 -0.45502 -0.45063 -0.43114 -0.42448 -0.41946 -0.41647 -0.41574 -0.40303 -0.39889 -0.39211 -0.38079 -0.37316 -0.36269 -0.35351 -0.34684 -0.33510 -0.33046 -0.32776 -0.31378 -0.29186 -0.26880 -0.25735 -0.25195 -0.25080 -0.23325 -0.22109 -0.12453 -0.07706 -0.06266 -0.05660 -0.03107 0.02691 0.03852 0.05433 0.07390 0.07538 0.08810 0.09341 0.09806 0.11933 0.12236 0.13230 0.13429 0.14084 0.14167 0.14902 0.15387 0.17451 0.17672 0.19058 0.19623 0.21167 0.22745 0.23741 0.24488 0.25552 0.26542 0.26868 0.27817 0.28056 0.28714 0.29473 0.30618 0.31101 0.31846 0.32203 0.32513 0.33146 0.33828 0.34068 0.34614 0.35420 0.35737 0.36638 0.37259 0.38284 0.39188 0.39336 0.39732 0.40798 0.40920 0.41881 0.42755 0.43921 0.44015 0.45806 0.46749 0.48847 0.49813 0.50669 0.51033 0.52152 0.54178 0.56291 0.58879 0.59507 0.60322 0.61153 0.62545 0.63505 0.64688 0.67231 0.68990 0.70721 0.71851 0.75224 0.78052 0.81255 0.81629 0.85175 0.86646 0.87505 0.88103 0.88655 0.89007 0.89569 0.91139 0.92793 0.93672 0.95308 0.95622 0.95919 0.98154 1.00563 1.00811 1.02864 1.04057 1.05788 1.09155 1.10733 1.12546 1.16771 1.18560 1.20477 1.22359 1.28871 1.34248 1.36259 1.44263 1.46991 1.68197 1.74082 1.90641 1.92407 22.22688 22.31566 22.44869 22.48087 22.53076 22.54215 22.54886 22.59313 22.63178 22.64776 22.66313 22.67130 22.74220 22.75310 41.52331 41.53519 52.96447 52.98363 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 O O C C C C C C C C C C C C C C H H H H H H H H H H -0.202274 -0.189000 -0.440533 -0.242277 -0.362392 0.586931 0.058572 0.335695 -0.416796 -0.345836 -0.317437 -0.320553 -0.372924 -0.359459 0.316403 -0.381614 -0.368743 0.334113 0.236856 0.239718 0.258053 0.249307 0.285466 0.259319 0.258006 0.264968 0.266686 0.369743 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 F F O O C C C C C C C C C C C C C C -0.202274 -0.189000 -0.070790 -0.242277 -0.125536 0.586931 0.058572 0.335695 -0.177078 -0.087783 -0.068130 -0.035087 -0.113605 -0.101453 0.316403 -0.116646 -0.102057 0.334113 0.00000 8.29991595e-01 -5.33026113e-01 2.35561625e-01 1.79876650e+02 -1.01638005e+00 1.56321679e+02 -8.26444331e+00 -1.98135393e+01 1.27312366e+02 -15.2292 -7.4334 -0.0012 -0.0010 -0.0007 4.7156 23.8538 25.2873 43.1514 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 23.7426 25.2429 43.1205 78.6096 103.7851 121.7928 148.7694 196.9130 259.4294 284.8456 292.7996 342.5484 378.8820 388.2429 392.1204 408.1243 412.2666 457.8783 482.2392 484.2023 510.1371 555.4899 590.7165 619.7505 627.0808 644.7858 721.7707 733.0606 770.3098 791.4274 812.0161 819.6567 824.5233 833.4178 847.5316 864.2013 943.4140 951.7566 953.6373 962.7129 988.8881 1002.2487 1005.5292 1029.2723 1104.1472 1110.0251 1154.7185 1159.3451 1186.7025 1202.1326 1205.1586 1207.5461 1264.4362 1279.3812 1296.0885 1305.9322 1367.8081 1387.7117 1389.8105 1410.0040 1414.5273 1491.5913 1492.1780 1555.0592 1595.9490 1603.1717 1608.1907 1609.6552 2995.4888 3125.9614 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