Gaussian 09 GINC-KIMIK2063 CBGUSER 000129656 EM64L-G09RevD.01 5-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 249.11180319999988 0 1 AuxInfo=1/0/N:10,12,11,15,17,16,18,13,14,1,7,9,8,3,5,6,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:28FO1OO1O1O1NNNCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s7s10;s10;s2s7s8;s4s8s9;s8;s3s5s12;s1s15;s6s9s17;s10;s10;s11;s11;s12;s12;s7;s15;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24166.inp" -scrdir="/scratch/" chk=000129656.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 000129656 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 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 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 15 15 17 17 13 16 28 14 16 18 11 13 25 13 14 15 14 18 27 11 12 19 20 21 22 16 23 24 17 26 18 1.3455 1.2356 1.3589 0.9811 1.2333 1.223 1.2257 1.4449 1.3919 1.013 1.4356 1.4292 1.3945 1.4037 1.3841 1.0164 1.5281 1.5308 1.0975 1.0972 1.0952 1.0955 1.5129 1.0957 1.0958 1.3307 1.0846 1.4636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 11 11 13 13 13 14 14 14 18 11 11 11 12 12 19 7 7 7 10 10 21 10 10 10 16 16 23 2 2 7 4 4 8 8 8 17 3 3 5 1 1 15 6 6 9 3 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 13 25 25 14 15 15 18 27 27 12 19 20 19 20 20 10 21 22 21 22 22 16 23 24 23 24 24 7 8 8 8 9 9 17 26 26 5 12 12 15 18 18 9 17 17 111.8655 122.4572 117.4004 120.1351 125.1179 116.0527 118.8202 127.6904 116.0251 116.2823 114.0868 109.4817 108.499 109.0357 109.1053 106.3459 112.8429 107.0998 109.2106 110.1756 109.6445 107.712 113.2626 109.5884 109.6621 107.8128 107.6038 108.7982 121.5759 123.7979 114.6255 125.1509 119.5927 115.2552 123.8575 117.3517 118.7905 122.9997 111.4393 125.5509 122.3245 116.5131 121.1623 125.0225 121.7727 113.2047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 13 13 13 25 25 25 11 11 25 25 14 14 15 15 13 13 15 15 13 13 14 14 18 18 27 27 14 14 27 27 12 12 12 19 19 19 20 20 20 11 11 11 19 19 19 20 20 20 10 10 23 23 24 24 8 8 26 26 1 1 15 15 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 5 12 10 21 22 10 21 22 2 8 2 8 2 7 2 7 4 9 4 9 17 26 17 26 4 8 4 8 6 17 6 17 7 21 22 7 21 22 7 21 22 16 23 24 16 23 24 16 23 24 3 5 3 5 3 5 1 18 1 18 6 9 6 9 -0.415 -179.3167 89.9979 -148.5926 -32.2162 -89.0187 32.3908 148.7672 -0.0016 179.7214 178.9889 -1.2881 178.5969 -1.1191 -0.2826 -179.9986 -0.3973 179.9931 178.4537 -1.1559 179.7536 -0.4346 0.7997 -179.3885 -178.715 0.9179 0.7327 -179.6344 179.7032 -0.2111 0.2567 -179.6576 61.749 -57.9011 -176.2809 -60.738 179.612 61.2321 -176.4057 63.9442 -54.4356 178.2 57.7748 -61.5893 -59.0694 -179.4946 61.1412 56.6893 -63.7359 176.8999 175.5307 -3.3373 -63.0409 118.0912 54.1554 -124.7126 179.8288 -0.0461 0.0196 -179.8554 -0.0615 179.856 179.8204 -0.2621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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= 6984 LenP2D= 22965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.67D-03 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 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00250 0.00340 0.00613 0.01166 0.01393 0.01418 0.01576 0.01627 0.01770 0.01836 0.02086 0.02223 0.02272 0.02569 0.03419 0.03552 0.03647 0.04064 0.04264 0.04596 0.04823 0.04977 0.05200 0.05489 0.08402 0.09477 0.09748 0.12311 0.12874 0.13194 0.13290 0.15008 0.16037 0.16146 0.19271 0.21874 0.21992 0.22004 0.22442 0.22901 0.23519 0.24676 0.24932 0.24998 0.25021 0.25183 0.25452 0.26039 0.29492 0.29734 0.30889 0.32777 0.34024 0.34055 0.34154 0.34255 0.34281 0.34426 0.35555 0.36269 0.38152 0.39909 0.42523 0.43848 0.45005 0.45726 0.48120 0.49994 0.51184 0.54406 0.55731 0.58971 0.77840 0.85176 0.87260 0.91538 0.93635 RFO step: Lambda=-2.95832439D-08. 1 2 0.00047982 0.00000028 0.00000025 0.00000008 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 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 2.62730 2.37849 2.65262 1.88200 2.39955 2.36155 2.37124 2.79242 2.56976 1.95679 2.83046 2.68378 2.65416 2.63819 2.70775 1.93949 2.92004 2.90966 2.08732 2.08954 2.08928 2.08580 2.86693 2.09550 2.09101 2.57758 2.06596 2.77437 1.90708 2.10059 2.13093 2.05160 2.16648 2.00873 2.10797 2.25500 2.00794 2.02025 1.96833 1.90783 1.89283 1.92346 1.91367 1.85396 1.97863 1.87126 1.88805 1.92897 1.90526 1.88921 1.96499 1.94029 1.94740 1.87434 1.88527 1.84587 2.21317 2.06437 2.00562 2.16530 2.11732 2.00057 2.12693 2.00143 2.15483 2.13021 1.93432 2.21863 2.09713 2.04438 2.14168 2.11834 2.23062 1.93422 -0.00488 3.12878 1.47870 -2.67076 -0.63689 -1.64986 0.48387 2.51774 0.01503 -3.13522 -3.13902 -0.00609 -3.13405 0.01541 0.00526 -3.12846 -0.00009 3.14110 -3.13928 0.00191 -3.14115 0.00018 -0.00175 3.13958 3.14055 -0.00065 -0.00123 3.14075 -3.14154 -0.00075 0.00025 3.14103 1.08529 -1.01603 -3.09202 -1.06080 3.12107 1.04509 -3.07499 1.10688 -0.96910 3.08776 0.98381 -1.07219 -1.05808 3.12115 1.06516 0.97669 -1.12726 3.09993 3.04986 -0.10016 -1.09189 2.04127 0.89172 -2.25830 -3.14129 0.00016 0.00059 -3.14114 -0.00001 -3.14073 -3.14146 0.00100 0.00000 -0.00005 0.00004 0.00000 0.00003 -0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00005 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00012 -0.00002 0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00005 -0.00001 0.00001 -0.00004 0.00000 -0.00006 -0.00006 0.00006 -0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00004 0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00010 0.00001 -0.00005 0.00002 0.00008 0.00004 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00006 -0.00005 0.00011 -0.00003 0.00003 0.00000 -0.00005 0.00001 0.00003 0.00001 -0.00004 0.00004 0.00003 0.00002 0.00113 0.00111 0.00113 0.00097 0.00094 0.00096 -0.00001 -0.00008 0.00015 0.00008 -0.00018 -0.00011 -0.00016 -0.00010 0.00002 -0.00006 0.00000 -0.00007 0.00003 0.00002 0.00004 0.00003 -0.00003 0.00005 -0.00009 -0.00001 -0.00019 0.00001 -0.00012 0.00007 0.00010 0.00014 0.00003 0.00009 0.00013 0.00002 0.00009 0.00013 0.00002 0.00061 0.00058 0.00059 0.00063 0.00060 0.00061 0.00063 0.00060 0.00061 0.00050 0.00049 0.00052 0.00051 0.00049 0.00048 0.00000 0.00003 0.00000 0.00004 0.00019 -0.00002 0.00016 -0.00005 0.00000 -0.00006 0.00008 0.00000 0.00003 -0.00004 -0.00004 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00004 -0.00002 0.00009 0.00000 0.00003 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00004 -0.00003 0.00002 -0.00001 0.00006 0.00003 -0.00003 0.00003 0.00000 0.00004 0.00000 -0.00004 0.00001 0.00003 -0.00003 0.00004 0.00001 -0.00003 0.00002 -0.00006 0.00002 0.00010 0.00002 0.00000 0.00000 -0.00012 0.00001 -0.00001 -0.00009 0.00003 -0.00005 0.00011 0.00001 -0.00009 0.00008 0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00004 -0.00006 0.00002 -0.00006 0.00004 0.00005 -0.00006 0.00001 0.00002 0.00002 -0.00004 -0.00008 -0.00023 -0.00052 -0.00045 -0.00043 -0.00076 -0.00069 -0.00067 -0.00019 -0.00015 0.00005 0.00008 -0.00019 -0.00023 -0.00011 -0.00014 0.00019 0.00009 0.00009 0.00000 -0.00003 0.00008 0.00006 0.00017 -0.00031 -0.00021 -0.00020 -0.00011 -0.00038 0.00033 -0.00049 0.00022 -0.00055 -0.00064 -0.00057 -0.00062 -0.00071 -0.00064 -0.00063 -0.00072 -0.00065 -0.00043 -0.00030 -0.00027 -0.00037 -0.00024 -0.00021 -0.00037 -0.00024 -0.00022 -0.00156 -0.00172 -0.00170 -0.00186 -0.00167 -0.00183 0.00008 0.00008 -0.00004 -0.00003 0.00053 -0.00024 0.00052 -0.00025 0.00005 0.00000 0.00009 0.00000 0.00004 -0.00004 -0.00004 0.00000 0.00003 0.00001 -0.00015 0.00000 0.00007 -0.00003 0.00005 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00002 -0.00004 0.00007 -0.00003 0.00002 0.00003 -0.00004 0.00003 -0.00006 0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00004 0.00005 0.00002 -0.00008 0.00004 -0.00004 0.00007 -0.00001 -0.00007 0.00004 0.00004 -0.00003 -0.00002 0.00005 -0.00004 -0.00001 0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00004 0.00002 -0.00002 0.00000 -0.00005 -0.00021 0.00061 0.00066 0.00071 0.00020 0.00025 0.00029 -0.00020 -0.00023 0.00019 0.00016 -0.00037 -0.00034 -0.00027 -0.00024 0.00020 0.00003 0.00010 -0.00008 0.00000 0.00010 0.00010 0.00020 -0.00034 -0.00016 -0.00029 -0.00012 -0.00057 0.00034 -0.00061 0.00030 -0.00045 -0.00050 -0.00054 -0.00053 -0.00058 -0.00062 -0.00053 -0.00059 -0.00063 0.00018 0.00028 0.00032 0.00026 0.00036 0.00040 0.00026 0.00035 0.00039 -0.00106 -0.00123 -0.00118 -0.00135 -0.00117 -0.00134 0.00008 0.00011 -0.00003 0.00000 0.00072 -0.00026 0.00068 -0.00030 2.62736 2.37848 2.65271 1.88199 2.39959 2.36151 2.37120 2.79242 2.56979 1.95680 2.83031 2.68378 2.65424 2.63816 2.70780 1.93947 2.92005 2.90967 2.08732 2.08955 2.08927 2.08580 2.86689 2.09553 2.09099 2.57755 2.06595 2.77437 1.90705 2.10062 2.13093 2.05157 2.16651 2.00871 2.10796 2.25496 2.00801 2.02022 1.96836 1.90787 1.89279 1.92349 1.91361 1.85397 1.97862 1.87129 1.88800 1.92899 1.90522 1.88926 1.96501 1.94020 1.94744 1.87430 1.88534 1.84586 2.21310 2.06440 2.00566 2.16526 2.11730 2.00062 2.12689 2.00142 2.15488 2.13020 1.93429 2.21866 2.09713 2.04433 2.14173 2.11836 2.23060 1.93422 -0.00493 3.12857 1.47931 -2.67010 -0.63618 -1.64966 0.48412 2.51803 0.01483 -3.13545 -3.13883 -0.00593 -3.13442 0.01507 0.00499 -3.12870 0.00011 3.14113 -3.13919 0.00183 -3.14115 0.00028 -0.00166 3.13978 3.14022 -0.00081 -0.00152 3.14063 3.14108 -0.00041 -0.00037 3.14133 1.08484 -1.01653 -3.09256 -1.06132 3.12049 1.04446 -3.07552 1.10629 -0.96973 3.08795 0.98408 -1.07187 -1.05781 3.12151 1.06556 0.97695 -1.12691 3.10032 3.04880 -0.10139 -1.09307 2.03992 0.89054 -2.25965 -3.14121 0.00028 0.00056 -3.14114 0.00071 -3.14099 -3.14078 0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.002345 0.000480 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.657360e-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 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 15 15 17 17 13 16 28 14 16 18 11 13 25 13 14 15 14 18 27 11 12 19 20 21 22 16 23 24 17 26 18 1.3903 1.2586 1.4037 0.9959 1.2698 1.2497 1.2548 1.4777 1.3599 1.0355 1.4978 1.4202 1.4045 1.3961 1.4329 1.0263 1.5452 1.5397 1.1046 1.1057 1.1056 1.1038 1.5171 1.1089 1.1065 1.364 1.0933 1.4681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 11 11 13 13 13 14 14 14 18 11 11 11 12 12 19 7 7 7 10 10 21 10 10 10 16 16 23 2 2 7 4 4 8 8 8 17 3 3 5 1 1 15 6 6 9 3 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 13 25 25 14 15 15 18 27 27 12 19 20 19 20 20 10 21 22 21 22 22 16 23 24 23 24 24 7 8 8 8 9 9 17 26 26 5 12 12 15 18 18 9 17 17 109.2678 120.3548 122.093 117.5482 124.1301 115.0918 120.7781 129.2018 115.0466 115.7517 112.7772 109.3109 108.4511 110.206 109.6454 106.2241 113.3669 107.2154 108.1773 110.522 109.1635 108.2439 112.5857 111.1702 111.578 107.3918 108.018 105.7604 126.8052 118.2795 114.9135 124.0623 121.3136 114.6241 121.8639 114.6735 123.4626 122.0518 110.8283 127.1181 120.1564 117.1342 122.7094 121.372 127.8054 110.8227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 13 13 13 25 25 25 11 11 25 25 14 14 15 15 13 13 15 15 13 13 14 14 18 18 27 27 14 14 27 27 12 12 12 19 19 19 20 20 20 11 11 11 19 19 19 20 20 20 10 10 23 23 24 24 8 8 26 26 1 1 15 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 17 17 17 16 16 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 5 12 10 21 22 10 21 22 2 8 2 8 2 7 2 7 4 9 4 9 17 26 17 26 4 8 4 8 6 17 6 17 7 21 22 7 21 22 7 21 22 16 23 24 16 23 24 16 23 24 3 5 3 5 3 5 1 18 1 18 6 9 6 -0.2797 179.2661 84.7231 -153.0231 -36.4911 -94.5299 27.7239 144.2559 0.8609 -179.6351 -179.8528 -0.3488 -179.568 0.8829 0.3015 -179.2475 -0.0052 179.9718 -179.8677 0.1093 -179.9747 0.0102 -0.1004 179.8845 179.9404 -0.0372 -0.0707 179.9517 180.003 -0.0432 0.0141 179.968 62.1824 -58.2142 -177.1594 -60.7791 178.8242 59.8791 -176.1838 63.4196 -55.5256 176.9157 56.368 -61.4319 -60.6234 178.8289 61.0291 55.9602 -64.5875 177.6126 174.7442 -5.7385 -62.5608 116.9564 51.0915 -129.3912 -179.9824 0.0093 0.034 -179.9742 -0.0005 -179.9506 -179.9925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.11180319999988 AuxInfo=1/0/N:10,12,11,15,17,16,18,13,14,1,7,9,8,3,5,6,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:28FO1OO1O1O1NNNCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s7s10;s10;s2s7s8;s4s8s9;s8;s3s5s12;s1s15;s6s9s17;s10;s10;s11;s11;s12;s12;s7;s15;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.892041 0.000000 9.862747 6.651317 0.000000 5.405001 4.202456 6.118127 0.000000 9.755210 5.857952 2.269973 6.806197 0.000000 2.714534 6.217185 9.770775 4.596501 10.271552 0.000000 5.973583 2.294625 5.266981 2.645423 5.097681 6.319921 0.000000 3.641371 2.358208 6.788326 2.365052 6.771049 4.092070 2.379861 0.000000 3.597401 4.749239 7.793710 2.280645 8.371657 2.316300 4.234204 2.392691 0.000000 7.888435 3.498785 3.736140 4.743978 2.859200 8.467296 2.477267 4.545366 6.434060 0.000000 7.225804 2.819250 4.940291 3.949449 4.377628 7.753565 1.444856 3.744294 5.677269 1.528082 0.000000 8.356419 4.572614 2.374555 4.554596 2.436495 8.514240 3.054309 4.967934 6.399328 1.530804 2.566660 0.000000 4.740016 1.235600 6.152881 2.969789 5.783807 5.521256 1.391926 1.435611 3.757311 3.334528 2.486703 4.080963 0.000000 4.173942 3.673517 6.736288 1.233327 7.177926 3.626105 2.839517 1.429226 1.403703 5.080476 4.279253 5.125598 2.542503 0.000000 2.344379 2.744706 7.866599 3.588500 7.689968 3.547183 3.639718 1.394469 2.700879 5.604780 4.883659 6.141115 2.400832 2.430791 0.000000 9.314388 5.634032 1.358898 5.859416 1.223040 9.543068 4.460310 6.165053 7.546972 2.541990 3.915032 1.512933 5.307332 6.364128 7.213023 0.000000 1.345532 4.074117 8.750654 4.060442 8.776927 2.352434 4.781010 2.404794 2.377858 6.817396 6.107858 7.198280 3.658943 2.828706 1.330721 8.236461 0.000000 2.389760 5.027662 8.778270 3.587750 9.169957 1.225732 5.111043 2.866555 1.384056 7.270699 6.538913 7.388048 4.297060 2.502325 2.434907 8.461398 1.463637 0.000000 7.381201 3.060895 4.005427 5.000010 2.820716 8.215501 2.742946 4.345251 6.365447 1.097506 2.158284 2.154950 3.146679 5.092241 5.200090 2.776243 6.422926 7.030318 0.000000 8.839602 4.221062 4.037309 5.746471 2.753166 9.522262 3.400130 5.540222 7.488694 1.097237 2.145445 2.155645 4.245190 6.118573 6.557015 2.758897 7.807875 8.316453 1.756779 0.000000 7.962036 3.780802 5.098225 4.078664 4.797344 8.233701 2.053691 4.391931 6.050912 2.165390 1.095201 2.808343 3.300526 4.658617 5.629250 4.209078 6.781525 7.048063 3.068521 2.506017 0.000000 7.232814 2.517550 5.840123 4.670630 4.932118 8.081479 2.080688 4.013073 6.156557 2.158842 1.095466 3.500149 2.628312 4.802120 4.946620 4.696220 6.234895 6.859253 2.495171 2.436422 1.769044 0.000000 9.012252 5.232845 2.643835 4.673183 3.099278 8.962665 3.394623 5.483191 6.741060 2.160687 2.799163 1.095695 4.633395 5.454668 6.760688 2.122198 7.789055 7.851633 3.061681 2.507720 2.595222 3.778243 0.000000 7.585277 4.351907 2.573713 3.744834 3.129713 7.566580 2.758337 4.281638 5.480241 2.161704 2.829734 1.095798 3.662293 4.289239 5.456766 2.119557 6.402267 6.481300 2.490769 3.062330 3.174218 3.831259 1.781884 0.000000 6.159252 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5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13096 0.86131 1.02914 0.90811 1.25293 1.37315 1.30617 0.38798 0.45216 0.42974 1.13247 0.85921 0.97193 0.85072 1.25687 1.04367 1.10014 0.42402 0.24180 0.36320 1.13229 0.85944 0.95182 0.86803 1.18165 1.09760 1.19881 0.39602 0.29609 0.41541 1.13244 0.85926 0.96800 0.85262 1.15805 1.19582 1.05920 0.32263 0.37825 0.32414 1.13249 0.85921 0.97582 0.83882 1.11199 1.19831 1.08763 0.33944 0.34992 0.32074 1.13250 0.85916 0.97727 0.84539 1.06794 1.21345 1.10920 0.24262 0.36732 0.37605 1.15911 0.83116 0.82242 0.71435 0.98372 1.04660 1.10102 0.16988 0.22723 0.35156 1.15916 0.83104 0.82935 0.70190 1.01070 1.00518 1.09539 0.17196 0.14144 0.30459 1.15915 0.83107 0.83376 0.70740 0.99809 1.03814 1.10524 0.08812 0.28295 0.34427 1.17424 0.81425 0.72645 0.59764 0.90574 0.86383 0.91340 0.13150 0.07472 0.15901 1.17425 0.81424 0.73262 0.63176 0.79770 0.94101 0.92506 0.04848 0.20216 0.15090 1.17419 0.81420 0.72852 0.61628 0.89700 0.90788 0.90384 0.16871 0.10490 0.17066 1.17440 0.81438 0.79049 0.10480 0.83699 0.85425 0.83113 0.10415 0.06190 0.11099 1.17440 0.81442 0.79217 0.11126 0.85602 0.83911 0.82502 0.06341 0.15704 0.11608 1.17423 0.81418 0.75665 0.44436 0.87052 0.95615 0.82437 0.01121 0.15027 0.16734 1.17461 0.81398 0.81106 0.19801 0.83104 0.79973 0.82616 0.15782 0.06193 0.15771 1.17424 0.81409 0.76523 0.28275 0.84472 0.89778 0.83862 0.02637 0.04380 0.13823 1.17438 0.81408 0.79406 0.18779 0.85205 0.89461 0.80950 0.06798 0.15801 0.15372 0.51367 0.23687 0.51418 0.25210 0.51881 0.26419 0.51309 0.22328 0.51144 0.24514 0.51105 0.23369 0.48159 0.15156 0.50020 0.18164 0.48178 0.14207 0.47744 0.14088 -2.9292 1.8055 -2.4995 4.2529 -124.2064 -107.1745 -102.2640 -11.3365 -1.4752 6.0958 -12.9915 4.0405 8.9510 -11.3365 -1.4752 6.0958 -129.9806 21.3106 8.9886 -0.3497 28.4002 -52.9744 1.6973 5.5116 5.8041 -38.8489 -7376.1900 -1050.3217 -593.0111 -593.2537 -134.8755 -13.8729 12.0506 4.9696 17.0071 -1186.2067 -1177.8474 -248.9208 133.6659 -69.6204 -44.5639 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 0 249.11180319999988 AuxInfo=1/0/N:10,12,11,15,17,16,18,13,14,1,7,9,8,3,5,6,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:28FO1OO1O1O1NNNCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s7s10;s10;s2s7s8;s4s8s9;s8;s3s5s12;s1s15;s6s9s17;s10;s10;s11;s11;s12;s12;s7;s15;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.866741 0.000000 9.881535 6.621846 0.000000 5.511513 4.224264 6.185543 0.000000 9.806760 5.862865 2.322481 6.925166 0.000000 2.881900 6.279606 9.861472 4.666659 10.433138 0.000000 6.037305 2.341835 5.315773 2.645272 5.192945 6.403856 0.000000 3.687524 2.369375 6.815727 2.376845 6.856140 4.151494 2.410121 0.000000 3.668666 4.736154 7.870383 2.324653 8.496982 2.345147 4.254203 2.370273 0.000000 7.910237 3.483053 3.775770 4.806961 2.896454 8.574346 2.526356 4.583128 6.494670 0.000000 7.293179 2.873176 4.974299 3.989317 4.427496 7.867550 1.477685 3.798654 5.731439 1.545217 0.000000 8.382628 4.540174 2.405504 4.612114 2.480232 8.611916 3.081695 4.990940 6.464571 1.539728 2.569178 0.000000 4.830739 1.258640 6.114295 2.977711 5.789220 5.645687 1.359860 1.497813 3.791217 3.286155 2.462464 4.020160 0.000000 4.242258 3.684322 6.808197 1.269788 7.303640 3.667204 2.868128 1.420193 1.396071 5.150198 4.343017 5.190881 2.578256 0.000000 2.387209 2.694713 7.855233 3.636555 7.719883 3.663706 3.658584 1.404524 2.721316 5.594360 4.910738 6.127474 2.449566 2.455822 0.000000 9.324538 5.587478 1.403703 5.928489 1.249679 9.646205 4.498654 6.190753 7.621989 2.542973 3.921653 1.517116 5.253031 6.436662 7.192158 0.000000 1.390308 4.057210 8.770617 4.121210 8.846253 2.447131 4.824357 2.419884 2.388340 6.845642 6.167214 7.222320 3.733769 2.851982 1.363994 8.254226 0.000000 2.439308 5.042969 8.871031 3.686509 9.312415 1.254805 5.185984 2.899105 1.432880 7.359880 6.639506 7.480049 4.391625 2.555559 2.485989 8.554310 1.468135 0.000000 7.358116 2.992586 4.069711 5.054964 2.900256 8.303579 2.789075 4.361087 6.404795 1.104560 2.176372 2.183039 3.083885 5.143518 5.153142 2.807426 6.416865 7.088993 0.000000 8.861659 4.223185 4.088826 5.817659 2.768396 9.637368 3.454880 5.587936 7.556966 1.105737 2.166075 2.176739 4.209615 6.196803 6.552520 2.763017 7.842031 8.412041 1.767820 0.000000 8.071872 3.866803 5.129661 4.137418 4.833655 8.372026 2.091160 4.471515 6.135315 2.192682 1.105598 2.816794 3.303278 4.748967 5.692796 4.214213 6.876386 7.183623 3.098088 2.532073 0.000000 7.273820 2.583531 5.886045 4.695754 4.986909 8.178435 2.102250 4.054303 6.185201 2.173874 1.103760 3.511024 2.606581 4.844735 4.955200 4.710338 6.274236 6.932643 2.499706 2.458760 1.790168 0.000000 9.063459 5.237749 2.659541 4.718332 3.137328 9.057683 3.418679 5.514167 6.806337 2.198549 2.812605 1.108892 4.586669 5.518626 6.767478 2.130020 7.829038 7.952050 3.110851 2.564094 2.606735 3.809048 0.000000 7.634304 4.337613 2.580083 3.798615 3.203356 7.666173 2.797764 4.313543 5.549249 2.201882 2.857097 1.106513 3.625022 4.356932 5.462936 2.136473 6.440474 6.580833 2.553512 3.107971 3.200120 3.866078 1.766510 0.000000 6.182675 3.229797 5.280823 1.790421 5.595258 6.068398 1.035488 2.508681 3.779996 3.154600 2.209454 3.251618 2.055225 2.403131 3.899651 4.709432 4.863284 4.922689 3.557948 4.101723 2.406442 2.998297 3.376435 2.753861 0.000000 2.680988 2.220580 8.038052 4.482301 7.584041 4.602435 3.872529 2.109475 3.811849 5.487731 4.887039 6.242689 2.522337 3.405279 1.093259 7.225125 2.167986 3.497092 4.906718 6.345814 5.782775 4.728301 6.969772 5.723140 4.368078 0.000000 4.506413 5.650186 8.104111 2.495329 8.977118 2.536294 4.858571 3.286311 1.026332 7.068170 6.311285 6.859777 4.615054 2.053184 3.747558 8.008981 3.322325 2.093891 7.083411 8.129983 6.578851 6.864216 7.082848 5.903129 4.203957 4.837549 0.000000 10.588999 7.359702 0.995910 7.136221 2.398486 10.645023 6.222639 7.664369 8.732418 4.505014 5.818286 3.274352 6.949773 7.707768 8.630882 1.970997 9.536588 9.675474 4.685728 4.681406 6.009145 6.663965 3.559746 3.511227 6.242529 8.758961 8.975078 0.000000 0.7838958 0.1623177 0.1541410 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= 189 189 189 189 189 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= 6972 LenP2D= 22855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.87D-03 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -987.557697768901 -986.858924449410 0.698773319491 -987.625097051499 -0.766172602089 -988.044399293914 -0.419302242415 -988.045808891721 -0.001409597808 -988.066265945209 -0.020457053488 -988.067421114255 -0.001155169045 -988.067564307202 -0.000143192947 -988.067596424804 -0.000032117602 -988.067602996926 -0.000006572122 -988.067728852141 -0.000125855215 -988.067727446271 0.000001405871 -988.067729264925 -0.000001818654 -988.067729242617 0.000000022308 -988.067729283335 -0.000000040718 -988.067729287946 -0.000000004611 -988.067729288130 -0.000000000184 -988.067729288124 0.000000000006 -988.067729288158 -0.000000000034 -988.067729288 19 9.848746196686e+02 -4.925136644379e+03 1.648209713717e+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. -1.15242360e+00 7.10332805e-01 -9.83376702e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 9 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021355537 -0.014446574 0.017877206 0.010812399 -0.029218901 0.020188974 0.004074151 0.029549995 -0.008043797 -0.030712857 0.017571229 -0.023361773 -0.023079049 -0.028769807 0.024681220 0.039641287 0.033405485 0.000680981 0.021794933 -0.001093835 0.009288622 0.018758707 0.014401344 0.000543521 -0.014752326 -0.003770552 -0.004759129 -0.007346890 -0.002795661 0.006907606 -0.005543766 -0.006072124 0.000586321 0.001785621 -0.003753150 -0.000779420 -0.045842358 0.023857896 -0.033954677 0.021624613 -0.010818047 0.015626081 -0.013623828 -0.025052717 0.007978628 0.023603959 -0.004029503 -0.019504556 -0.005373511 0.025145309 -0.016107696 -0.004827629 -0.029940768 0.013980135 0.001519580 -0.003209671 0.003846688 -0.004664270 -0.003780551 -0.000284289 -0.003152610 0.001248049 -0.007240522 0.000419100 -0.005244851 0.000967519 -0.000340119 0.006480251 -0.006472356 0.004163672 0.007098166 -0.001661356 0.008094397 0.011178490 -0.003757275 -0.007943130 -0.006081517 -0.000458341 -0.001789453 0.006989246 -0.004823863 -0.008656160 0.001152769 0.008055545 0.045842358 0.015696173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -988.086284470101 -988.086342757750 -0.000058287649 -988.086341918259 0.000000839492 -988.086343085126 -0.000001166867 -988.086343138859 -0.000000053733 -988.086343159625 -0.000000020766 -988.086343161483 -0.000000001858 -988.086343161559 -0.000000000076 -988.086343161622 -0.000000000064 -988.086343161610 0.000000000012 -988.086343162 10 9.838261786003e+02 -4.894628877116e+03 1.633659354738e+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 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 -24.307699 -18.820834 -18.796971 -18.782641 -18.779301 -18.776647 -14.116095 -14.091940 -14.055662 -10.094191 -10.070638 -10.055951 -10.050562 -10.029626 -9.999651 -9.960417 -9.933551 -9.919101 -1.140542 -1.035390 -1.027472 -1.002686 -0.993537 -0.947876 -0.932894 -0.893612 -0.877474 -0.764696 -0.746898 -0.691286 -0.670599 -0.651725 -0.610423 -0.579714 -0.562740 -0.556437 -0.535624 -0.514499 -0.483525 -0.479158 -0.465644 -0.463680 -0.456053 -0.438256 -0.428447 -0.423210 -0.416537 -0.410687 -0.404665 -0.397876 -0.389813 -0.382058 -0.369749 -0.364330 -0.354720 -0.343573 -0.334380 -0.329611 -0.320870 -0.287349 -0.284201 -0.283815 -0.265191 -0.252573 -0.250186 -0.245474 -0.243563 -0.113163 -0.084240 -0.062728 -0.033155 -0.000757 0.028776 0.034046 0.044178 0.058084 0.066291 0.073833 0.083964 0.087175 0.107512 0.110962 0.122813 0.131985 0.141448 0.144795 0.156432 0.168906 0.175309 0.179418 0.185585 0.196546 0.199958 0.205456 0.221405 0.223194 0.231251 0.241795 0.248429 0.259392 0.268130 0.276846 0.281117 0.285452 0.293958 0.296702 0.305676 0.313331 0.325254 0.328942 0.345446 0.360355 0.367728 0.372804 0.384291 0.397401 0.403856 0.412201 0.420956 0.424332 0.447979 0.468211 0.473458 0.482828 0.486916 0.494658 0.510865 0.541781 0.549977 0.552075 0.588794 0.605126 0.615807 0.629938 0.639197 0.657900 0.667921 0.686872 0.709647 0.723715 0.734162 0.738481 0.751386 0.766067 0.774797 0.787159 0.797060 0.803647 0.819578 0.839594 0.853566 0.864317 0.888919 0.905504 0.912699 0.929502 0.934990 0.951774 0.959595 0.975656 0.994905 1.012910 1.036383 1.060278 1.081418 1.096517 1.111582 1.121093 1.150917 1.171047 1.207241 1.290121 1.341544 1.378450 1.391721 1.472972 1.553400 1.601699 1.668874 1.672876 1.705553 1.917318 22.244168 22.333036 22.362278 22.368679 22.484085 22.509098 22.597322 22.620176 22.641126 31.404924 31.425283 31.480601 41.442036 41.487183 41.511302 41.521379 41.531362 52.960148 37.167544 29.116149 29.117294 29.117124 29.117194 29.117265 22.045053 22.043639 22.044569 15.959411 15.959044 15.956757 15.958026 15.955854 15.954282 15.958765 15.955975 15.957648 3.651786 2.230463 2.511764 2.463512 2.600185 2.856972 2.294141 2.215734 2.094609 1.907189 1.555472 1.662162 1.692787 1.875124 1.817617 1.857010 1.634674 1.784079 1.665601 1.716530 2.026517 1.345804 1.466220 1.765991 1.632541 1.420222 1.841728 2.197942 2.087323 1.895674 1.904352 2.398010 2.120814 1.760389 1.690372 1.755846 3.039000 2.154862 1.423241 1.793439 1.183491 2.406783 2.403914 2.177670 2.399579 2.078688 2.452092 2.354909 2.146672 1.986154 2.262643 2.267680 2.348871 2.670085 1.570371 2.403361 2.072565 1.477190 2.229225 1.741792 1.850993 1.257049 2.194409 1.597186 2.160309 1.679589 1.233834 2.121479 1.755493 1.380738 1.942622 1.443165 1.407405 1.504487 1.886213 1.492117 1.677616 2.017381 1.570561 1.884946 1.289047 1.360910 1.372466 1.867842 1.510859 1.337240 2.018611 2.288569 1.869435 2.071351 1.623274 1.858700 2.184561 2.019837 2.296151 2.095704 1.484329 1.990122 2.535259 2.646239 2.294476 1.996304 2.301210 2.620198 2.118821 2.982181 3.068110 3.277560 2.799998 2.255271 2.114409 2.381837 2.410907 2.535246 2.323886 2.077008 2.574257 2.644185 2.328490 2.307532 2.578768 2.628262 2.439266 2.728154 2.592423 2.804070 3.026156 2.519969 2.610127 2.835704 2.697942 2.721525 2.854483 2.935567 3.053388 3.189664 2.988281 2.737826 2.860206 3.029201 2.995826 2.994909 2.932159 2.901860 2.700909 2.627495 3.162960 2.915293 2.830109 2.672200 2.872136 2.824348 3.061398 2.982582 3.661512 3.034310 3.689266 3.719222 4.834692 5.117638 5.172708 5.180607 5.169022 6.413893 57.401337 57.397787 57.405633 57.396735 57.391617 57.409015 57.394588 57.400011 57.375577 80.074399 80.075107 80.073706 105.854720 105.846552 105.843081 105.842978 105.842907 135.434526 9.838261786003D+02 PT2982.700S Wed Jul 5 08:10:36 2017 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 O O O O O N N N C C C C C C C C C H H H H H H H H H H -0.131642 -0.244030 -0.397142 -0.250406 -0.214380 -0.190899 -0.407055 -0.250698 -0.388186 -0.360782 -0.418182 -0.486182 0.316525 0.251053 -0.169269 0.167954 0.174185 0.093813 0.249459 0.233712 0.217000 0.263631 0.243419 0.255263 0.366843 0.318167 0.376150 0.381678 0.00000 -18.77665 -14.11609 -14.09194 -14.05566 -10.09419 -10.07064 -10.05595 -10.05056 -10.02963 -9.99965 -9.96042 -9.93355 -9.91910 -1.14054 -1.03539 -1.02747 -1.00269 -0.99354 -0.94788 -0.93289 -0.89361 -0.87747 -0.76470 -0.74690 -0.69129 -0.67060 -0.65172 -0.61042 -0.57971 -0.56274 -0.55644 -0.53562 -0.51450 -0.48353 -0.47916 -0.46564 -0.46368 -0.45605 -0.43826 -0.42845 -0.42321 -0.41654 -0.41069 -0.40466 -0.39788 -0.38981 -0.38206 -0.36975 -0.36433 -0.35472 -0.34357 -0.33438 -0.32961 -0.32087 -0.28735 -0.28420 -0.28382 -0.26519 -0.25257 -0.25019 -0.24547 -0.24356 -0.11316 -0.08424 -0.06273 -0.03315 -0.00076 0.02878 0.03405 0.04418 0.05808 0.06629 0.07383 0.08396 0.08718 0.10751 0.11096 0.12281 0.13198 0.14145 0.14479 0.15643 0.16891 0.17531 0.17942 0.18559 0.19655 0.19996 0.20546 0.22141 0.22319 0.23125 0.24180 0.24843 0.25939 0.26813 0.27685 0.28112 0.28545 0.29396 0.29670 0.30568 0.31333 0.32525 0.32894 0.34545 0.36036 0.36773 0.37280 0.38429 0.39740 0.40386 0.41220 0.42096 0.42433 0.44798 0.46821 0.47346 0.48283 0.48692 0.49466 0.51086 0.54178 0.54998 0.55207 0.58879 0.60513 0.61581 0.62994 0.63920 0.65790 0.66792 0.68687 0.70965 0.72372 0.73416 0.73848 0.75139 0.76607 0.77480 0.78716 0.79706 0.80365 0.81958 0.83959 0.85357 0.86432 0.88892 0.90550 0.91270 0.92950 0.93499 0.95177 0.95959 0.97566 0.99490 1.01291 1.03638 1.06028 1.08142 1.09652 1.11158 1.12109 1.15092 1.17105 1.20724 1.29012 1.34154 1.37845 1.39172 1.47297 1.55340 1.60170 1.66887 1.67288 1.70555 1.91732 22.24417 22.33304 22.36228 22.36868 22.48408 22.50910 22.59732 22.62018 22.64113 31.40492 31.42528 31.48060 41.44204 41.48718 41.51130 41.52138 41.53136 52.96015 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 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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 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13100 0.86128 1.03010 0.91608 1.26308 1.35983 1.28983 0.41020 0.45856 0.43473 1.13252 0.85918 0.97322 0.86220 1.25396 1.03791 1.09117 0.43600 0.26332 0.36005 1.13238 0.85936 0.95503 0.89019 1.17009 1.08110 1.19111 0.39964 0.31411 0.42273 1.13249 0.85923 0.96796 0.87083 1.13769 1.19051 1.06197 0.33297 0.39803 0.34110 1.13255 0.85915 0.97875 0.85297 1.10226 1.19038 1.08005 0.34077 0.35946 0.33126 1.13256 0.85910 0.98106 0.85904 1.06450 1.17504 1.12375 0.26099 0.35761 0.38899 1.15914 0.83113 0.82384 0.72736 0.98235 1.05421 1.08197 0.16925 0.24455 0.31827 1.15923 0.83101 0.82959 0.72473 0.99983 1.00352 1.07754 0.20653 0.15753 0.29735 1.15920 0.83106 0.83275 0.72896 0.98900 1.03613 1.08948 0.10035 0.29621 0.34726 1.17427 0.81428 0.72533 0.61459 0.90079 0.86051 0.90610 0.13505 0.08053 0.15484 1.17432 0.81424 0.73219 0.64815 0.78207 0.92787 0.92265 0.05526 0.19029 0.15485 1.17423 0.81422 0.72715 0.63115 0.89269 0.90416 0.89583 0.16113 0.10767 0.16244 1.17448 0.81437 0.79304 0.11963 0.82172 0.83953 0.83171 0.08845 0.06163 0.10211 1.17444 0.81445 0.79327 0.12216 0.85200 0.83225 0.81975 0.06050 0.15474 0.11561 1.17433 0.81417 0.76172 0.47770 0.86163 0.93974 0.80711 0.00943 0.14411 0.15570 1.17472 0.81396 0.81220 0.23474 0.81984 0.78283 0.80904 0.15482 0.05599 0.15734 1.17434 0.81410 0.76383 0.34092 0.83567 0.87739 0.82379 0.01387 0.03645 0.13753 1.17450 0.81410 0.79312 0.22183 0.83172 0.87745 0.79683 0.06614 0.14452 0.15681 0.51012 0.23637 0.50978 0.25381 0.51365 0.26682 0.50992 0.22960 0.50535 0.24918 0.50580 0.23189 0.46460 0.16053 0.49353 0.18318 0.47786 0.14505 0.47246 0.14745 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 O O O O O N N N C C C C C C C C C H H H H H H H H H H -0.154699 -0.269520 -0.415751 -0.292784 -0.227598 -0.202642 -0.392074 -0.286861 -0.410398 -0.366299 -0.401908 -0.470653 0.353329 0.260814 -0.145630 0.184513 0.182109 0.122986 0.253513 0.236409 0.219531 0.260487 0.245476 0.262303 0.374873 0.323286 0.377093 0.380096 0.00000 -1.32500849e+00 4.71698659e-01 -1.09746037e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3678 1.1989 -2.7895 4.5344 -125.9939 -108.0955 -102.8285 -10.1421 -0.9421 6.5811 -13.6880 4.2105 9.4775 -10.1421 -0.9421 6.5811 -131.3929 13.7600 6.5463 -1.1498 23.6472 -57.0652 -1.8251 4.6944 3.8363 -36.9606 -7575.2247 -1049.7709 -636.7909 -592.6444 -129.0721 -22.4567 18.4702 7.1527 27.2369 -1228.5541 -1206.7003 -257.2458 138.4151 -63.2372 -47.9701 0 -988.0863432 4.484E-9 2.228E-5 -10.1766595,3.1303769,7.0462826,-7.5404177,-0.7004424,4.8928516 C01 [X(C9H10F1N3O5)] -1.3250085 0.4716987 -1.0974604 @ 0.000005755 0.000009002 0.000004703 0.000002884 0.000037715 -0.000024277 0.000001863 0.000041947 -0.000003056 -0.000025326 0.000013466 -0.000015206 0.000004919 0.000025700 -0.000027649 -0.000015339 -0.000028352 -0.000028097 -0.000013248 -0.000008439 -0.000008852 -0.000035246 -0.000001642 -0.000013282 -0.000038823 -0.000003510 -0.000042522 0.000007857 -0.000004226 0.000008240 0.000013814 0.000014725 -0.000006288 0.000004541 0.000026014 0.000012193 0.000022108 -0.000042565 0.000048631 0.000050138 -0.000012838 0.000001088 -0.000011199 -0.000000939 0.000006202 -0.000004723 -0.000067074 0.000025570 -0.000001767 -0.000038210 -0.000001005 0.000048538 0.000059038 0.000072621 -0.000000566 -0.000001277 0.000007698 -0.000007672 0.000000778 -0.000003940 -0.000001805 -0.000014046 -0.000001239 -0.000001086 -0.000009349 0.000018245 -0.000006329 -0.000008070 -0.000015698 -0.000006851 0.000001509 -0.000009783 -0.000002123 0.000004060 0.000001712 0.000007081 0.000000210 0.000009474 0.000003280 -0.000002026 -0.000004888 -0.000000674 0.000008398 -0.000010595 249.11180319999988 AuxInfo=1/0/N:10,12,11,15,17,16,18,13,14,1,7,9,8,3,5,6,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:28FO1OO1O1O1NNNCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s7s10;s10;s2s7s8;s4s8s9;s8;s3s5s12;s1s15;s6s9s17;s10;s10;s11;s11;s12;s12;s7;s15;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000129656 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H10FN3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.11180319999988 0 1 AuxInfo=1/0/N:10,12,11,15,17,16,18,13,14,1,7,9,8,3,5,6,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:28FO1OO1O1O1NNNCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s7s10;s10;s2s7s8;s4s8s9;s8;s3s5s12;s1s15;s6s9s17;s10;s10;s11;s11;s12;s12;s7;s15;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24957.inp" -scrdir="/scratch/" chk=000129656-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 000129656 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 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| 0.000099 0.000030 0.034206 0.007706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.407203e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.0570246191 200 472 200 67 67 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 0 249.11180319999988 AuxInfo=1/0/N:10,12,11,15,17,16,18,13,14,1,7,9,8,3,5,6,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:28FO1OO1O1O1NNNCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s7s10;s10;s2s7s8;s4s8s9;s8;s3s5s12;s1s15;s6s9s17;s10;s10;s11;s11;s12;s12;s7;s15;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.866740 0.000000 9.881535 6.621845 0.000000 5.511513 4.224264 6.185543 0.000000 9.806761 5.862866 2.322480 6.925166 0.000000 2.881901 6.279606 9.861472 4.666659 10.433138 0.000000 6.037305 2.341836 5.315773 2.645272 5.192944 6.403857 0.000000 3.687525 2.369375 6.815726 2.376845 6.856140 4.151495 2.410121 0.000000 3.668666 4.736154 7.870384 2.324653 8.496983 2.345147 4.254203 2.370273 0.000000 7.910237 3.483054 3.775770 4.806961 2.896454 8.574346 2.526356 4.583128 6.494670 0.000000 7.293179 2.873175 4.974299 3.989318 4.427496 7.867549 1.477685 3.798653 5.731438 1.545217 0.000000 8.382627 4.540173 2.405504 4.612114 2.480232 8.611916 3.081694 4.990939 6.464570 1.539727 2.569178 0.000000 4.830739 1.258640 6.114295 2.977711 5.789220 5.645687 1.359861 1.497812 3.791217 3.286156 2.462464 4.020160 0.000000 4.242259 3.684322 6.808197 1.269788 7.303640 3.667204 2.868128 1.420193 1.396071 5.150198 4.343017 5.190881 2.578255 0.000000 2.387209 2.694713 7.855233 3.636555 7.719884 3.663706 3.658584 1.404524 2.721315 5.594360 4.910738 6.127474 2.449565 2.455821 0.000000 9.324538 5.587477 1.403703 5.928489 1.249679 9.646205 4.498653 6.190752 7.621989 2.542972 3.921653 1.517116 5.253031 6.436662 7.192157 0.000000 1.390308 4.057210 8.770618 4.121210 8.846253 2.447131 4.824358 2.419885 2.388340 6.845643 6.167213 7.222320 3.733769 2.851982 1.363994 8.254226 0.000000 2.439308 5.042970 8.871031 3.686509 9.312415 1.254805 5.185985 2.899106 1.432880 7.359880 6.639506 7.480049 4.391625 2.555559 2.485989 8.554310 1.468135 0.000000 7.358116 2.992586 4.069711 5.054964 2.900256 8.303579 2.789074 4.361086 6.404794 1.104559 2.176371 2.183038 3.083885 5.143517 5.153142 2.807425 6.416865 7.088993 0.000000 8.861658 4.223185 4.088825 5.817659 2.768397 9.637368 3.454879 5.587935 7.556965 1.105737 2.166074 2.176738 4.209615 6.196803 6.552520 2.763017 7.842031 8.412041 1.767819 0.000000 8.071872 3.866802 5.129660 4.137418 4.833654 8.372026 2.091160 4.471514 6.135314 2.192681 1.105598 2.816793 3.303278 4.748967 5.692796 4.214213 6.876386 7.183623 3.098087 2.532072 0.000000 7.273820 2.583531 5.886045 4.695755 4.986909 8.178435 2.102251 4.054303 6.185201 2.173874 1.103760 3.511024 2.606582 4.844735 4.955200 4.710338 6.274237 6.932644 2.499706 2.458760 1.790169 0.000000 9.063459 5.237748 2.659540 4.718332 3.137328 9.057682 3.418678 5.514166 6.806337 2.198548 2.812606 1.108892 4.586668 5.518626 6.767478 2.130020 7.829038 7.952050 3.110851 2.564094 2.606735 3.809048 0.000000 7.634304 4.337613 2.580083 3.798615 3.203357 7.666173 2.797764 4.313543 5.549248 2.201882 2.857097 1.106513 3.625022 4.356931 5.462936 2.136473 6.440474 6.580833 2.553512 3.107971 3.200120 3.866078 1.766510 0.000000 6.182674 3.229796 5.280823 1.790421 5.595259 6.068397 1.035488 2.508680 3.779995 3.154600 2.209454 3.251618 2.055225 2.403130 3.899651 4.709432 4.863284 4.922689 3.557947 4.101723 2.406442 2.998298 3.376435 2.753862 0.000000 2.680988 2.220580 8.038052 4.482302 7.584041 4.602436 3.872529 2.109476 3.811849 5.487731 4.887038 6.242688 2.522337 3.405279 1.093260 7.225125 2.167987 3.497093 4.906718 6.345813 5.782775 4.728301 6.969772 5.723140 4.368078 0.000000 4.506413 5.650186 8.104111 2.495328 8.977118 2.536294 4.858571 3.286311 1.026332 7.068169 6.311284 6.859776 4.615053 2.053184 3.747557 8.008980 3.322325 2.093890 7.083410 8.129982 6.578851 6.864216 7.082847 5.903128 4.203957 4.837549 0.000000 10.588999 7.359702 0.995910 7.136221 2.398486 10.645022 6.222638 7.664368 8.732418 4.505013 5.818286 3.274352 6.949773 7.707767 8.630882 1.970997 9.536588 9.675473 4.685728 4.681406 6.009144 6.663966 3.559746 3.511227 6.242529 8.758961 8.975078 0.000000 C9H10FN3O5 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 0 249.11180319999988 AuxInfo=1/0/N:10,12,11,15,17,16,18,13,14,1,7,9,8,3,5,6,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:28FO1OO1O1O1NNNCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s7s10;s10;s2s7s8;s4s8s9;s8;s3s5s12;s1s15;s6s9s17;s10;s10;s11;s11;s12;s12;s7;s15;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7838958 0.1623177 0.1541410 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= 6972 LenP2D= 22855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.87D-03 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -987.581081262420 -986.713118948506 0.867962313914 -987.542766443570 -0.829647495064 -988.059774585358 -0.517008141788 -988.055609863399 0.004164721959 -988.055625037594 -0.000015174196 -988.085941202100 -0.030316164506 -988.086138443648 -0.000197241548 -988.086174603407 -0.000036159759 -988.086188563499 -0.000013960092 -988.086317035198 -0.000128471699 -988.086315556634 0.000001478564 -988.086317432024 -0.000001875389 -988.086317401581 0.000000030443 -988.086317458560 -0.000000056980 -988.086317466106 -0.000000007545 -988.086317466518 -0.000000000412 -988.086317466547 -0.000000000029 -988.086317466528 0.000000000019 -988.086317467 19 9.838263235572e+02 -4.894629173063e+03 1.633659507420e+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=206083751. 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= 1.02D-14 1.15D-09 XBig12= 3.77D+02 1.27D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 2.33D+02 2.37D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 8.50D-01 1.00D-01. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 9.93D-04 3.92D-03. 73 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 2.49D-07 4.30D-05. 17 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 1.66D-11 5.22D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 3.52D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.663 -17.872 129.124 20.469 11.632 96.742 335.651 -52.787 269.946 63.369 51.822 178.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1451.700S Wed Jul 5 08:16:54 2017 -24.30770 -18.82083 -18.79697 -18.78264 -18.77930 -18.77664 -14.11609 -14.09194 -14.05566 -10.09419 -10.07064 -10.05595 -10.05056 -10.02962 -9.99964 -9.96042 -9.93355 -9.91910 -1.14054 -1.03539 -1.02747 -1.00269 -0.99354 -0.94788 -0.93289 -0.89361 -0.87747 -0.76469 -0.74690 -0.69129 -0.67060 -0.65172 -0.61042 -0.57971 -0.56274 -0.55644 -0.53562 -0.51450 -0.48352 -0.47916 -0.46564 -0.46368 -0.45605 -0.43826 -0.42845 -0.42321 -0.41654 -0.41069 -0.40466 -0.39788 -0.38981 -0.38206 -0.36975 -0.36433 -0.35472 -0.34357 -0.33438 -0.32961 -0.32087 -0.28735 -0.28420 -0.28382 -0.26519 -0.25257 -0.25019 -0.24547 -0.24356 -0.11316 -0.08424 -0.06273 -0.03316 -0.00074 0.02878 0.03405 0.04418 0.05809 0.06629 0.07384 0.08397 0.08718 0.10751 0.11097 0.12282 0.13199 0.14145 0.14480 0.15644 0.16891 0.17531 0.17943 0.18561 0.19656 0.19996 0.20546 0.22145 0.22320 0.23130 0.24181 0.24842 0.25941 0.26813 0.27686 0.28113 0.28545 0.29396 0.29670 0.30568 0.31334 0.32526 0.32895 0.34545 0.36036 0.36773 0.37280 0.38429 0.39740 0.40387 0.41220 0.42096 0.42432 0.44798 0.46821 0.47347 0.48283 0.48692 0.49466 0.51088 0.54178 0.54998 0.55208 0.58879 0.60513 0.61581 0.62993 0.63920 0.65789 0.66790 0.68687 0.70965 0.72371 0.73416 0.73848 0.75139 0.76607 0.77482 0.78716 0.79705 0.80366 0.81958 0.83959 0.85357 0.86432 0.88893 0.90550 0.91270 0.92950 0.93500 0.95177 0.95960 0.97566 0.99491 1.01292 1.03639 1.06028 1.08143 1.09653 1.11159 1.12109 1.15090 1.17104 1.20724 1.29012 1.34156 1.37845 1.39172 1.47298 1.55341 1.60171 1.66888 1.67289 1.70555 1.91731 22.24417 22.33304 22.36228 22.36868 22.48409 22.50910 22.59732 22.62018 22.64112 31.40493 31.42528 31.48060 41.44204 41.48718 41.51131 41.52138 41.53136 52.96015 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 O O O O O N N N C C C C C C C C C H H H H H H H H H H -0.154702 -0.269511 -0.415752 -0.292811 -0.227615 -0.202650 -0.392038 -0.286828 -0.410411 -0.366307 -0.401847 -0.470641 0.353211 0.260858 -0.145537 0.184538 0.182099 0.122965 0.253511 0.236400 0.219515 0.260475 0.245466 0.262292 0.374867 0.323260 0.377096 0.380097 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 O O O O O N N N C C C C C C C C C -0.154702 -0.269511 -0.035655 -0.292811 -0.227615 -0.202650 -0.017171 -0.286828 -0.033315 0.123604 0.078143 0.037118 0.353211 0.260858 0.177723 0.184538 0.182099 0.122965 0.00000 1.32816861e+00 5.29704306e-01 1.06663508e+00 1.87663270e+02 -1.78722748e+01 1.29123531e+02 2.04687757e+01 1.16319506e+01 9.67417928e+01 -8.9478 -0.0008 -0.0005 -0.0003 1.0001 3.5440 13.2280 14.8945 23.3887 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 13.0471 14.7382 23.3781 57.2579 77.2034 82.3725 115.4672 134.5754 162.4573 188.9594 200.7312 241.4784 270.2613 308.8088 339.8518 369.7703 395.7177 401.7495 408.3555 427.0759 472.0819 494.8855 505.7206 587.3491 591.3715 640.0411 652.4685 675.2621 706.2109 717.4490 726.0964 745.4896 760.7365 779.7431 812.7480 822.6157 858.6574 911.2287 918.0190 924.9890 1011.5529 1042.9686 1075.2104 1092.6689 1106.3764 1133.7372 1175.1016 1194.0252 1207.5825 1240.2582 1256.1579 1276.8989 1282.9938 1303.1737 1330.4404 1359.9959 1364.0159 1380.2069 1383.7393 1441.3131 1458.5898 1466.7393 1521.4197 1616.0681 1643.5965 1669.6564 1674.8228 1707.9664 2987.9290 3012.9612 3016.2661 3040.9015 3075.3049 3086.1972 3184.4938 3301.1718 3514.4880 3515.1141 8.8071 12.4993 8.7063 8.1239 10.3800 2.4190 3.4078 5.9262 10.7207 6.4137 4.0265 6.6706 7.8976 9.1993 3.6804 9.8339 12.5662 6.3515 3.9783 4.4319 11.6260 3.3436 1.8219 6.0578 4.7847 1.3262 5.3991 3.5245 3.4926 9.3966 5.9636 5.1560 1.6895 1.9188 1.4684 1.9559 3.4787 3.0933 1.3221 2.2900 3.0406 2.5158 2.8508 3.0954 2.4700 7.2624 1.4164 2.4537 4.1161 1.4405 3.7379 1.1859 1.3346 2.3948 1.4028 1.3392 1.7982 1.8643 4.6416 1.0868 1.0946 1.0896 1.7719 4.7904 9.2429 8.2864 7.6477 7.2966 1.0623 1.0604 1.0625 1.0963 1.1018 1.1044 1.0930 1.0830 1.0770 1.0640 0.0009 0.0016 0.0028 0.0157 0.0365 0.0097 0.0268 0.0632 0.1667 0.1349 0.0956 0.2292 0.3399 0.5169 0.2504 0.7922 1.1594 0.6040 0.3909 0.4763 1.5266 0.4825 0.2745 1.2313 0.9859 0.3201 1.3542 0.9469 1.0263 2.8497 1.8524 1.6883 0.5761 0.6873 0.5715 0.7798 1.5111 1.5133 0.6565 1.1544 1.8331 1.6124 1.9418 2.1774 1.7814 5.4999 1.1524 2.0611 3.5365 1.3055 3.4751 1.1393 1.2943 2.3962 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