Gaussian 09 GINC-KIMIK2020 CBGUSER 000156013 EM64L-G09RevD.01 30-Aug-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 172.0972 0 1 AuxInfo=1/0/N:11,13,9,7,8,6,10,12,5,4,3,2,1/CRV:8.3,9.2,11.1,12.1/rA:29OO1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s8;s1s7;s9;s1s3;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23402.inp" -scrdir="/scratch/" chk=000156013.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156013 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 10 12 5 12 5 6 8 7 14 15 10 16 17 9 18 19 11 20 21 22 23 24 25 26 13 27 28 29 1.4209 1.3654 1.2368 1.2226 1.3211 1.4578 1.4699 1.5252 1.1003 1.0989 1.5227 1.0972 1.098 1.5266 1.0983 1.0996 1.521 1.0965 1.097 1.0964 1.0964 1.0947 1.0947 1.0946 1.4852 1.093 1.0929 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 5 5 6 2 4 4 4 7 7 14 6 6 6 10 10 16 4 4 4 9 9 18 8 8 8 11 11 20 1 1 1 7 7 22 9 9 9 24 24 25 1 1 3 12 12 12 27 27 28 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 6 8 8 4 7 14 15 14 15 15 10 16 17 16 17 17 9 18 19 18 19 19 11 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 3 13 13 27 28 29 28 29 29 115.7951 114.5418 111.4844 109.876 111.0653 110.3122 110.8627 112.0108 106.7005 111.2631 105.466 111.5323 111.2306 110.3954 108.6805 109.1708 105.6361 110.3055 110.8219 111.7494 106.7814 111.0696 105.9193 111.3556 110.8196 110.0405 108.3036 109.0644 107.138 108.876 109.3721 109.4474 109.9884 110.0406 109.1012 111.0243 111.0095 110.2511 108.3384 108.0453 108.0644 126.5645 111.8535 121.582 109.8093 109.8092 109.8154 110.4501 108.4613 108.4672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 6 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 4 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 12 12 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 22 23 3 13 2 2 7 14 15 7 14 15 9 18 19 9 18 19 10 16 17 10 16 17 10 16 17 1 22 23 1 22 23 1 22 23 11 20 21 11 20 21 11 20 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 179.9974 -59.7935 59.6794 0.0054 179.9772 84.4563 -149.9962 -145.0485 -27.0793 90.4289 88.5673 -153.4635 -35.9553 80.4941 -161.4663 -43.5839 -151.4129 -33.3733 84.5091 -179.1084 -57.5966 59.3354 60.3926 -178.0955 -61.1635 -54.158 67.3538 -175.7142 179.3619 59.5343 -60.6869 56.3822 -63.4454 176.3334 -58.3745 -178.202 61.5768 -179.1241 -58.4974 59.8154 60.381 -178.9923 -60.6794 -54.655 65.9717 -175.7155 -60.1739 60.4023 -179.8787 177.7323 -61.6915 58.0275 61.4557 -177.9681 -58.249 60.7283 -60.9043 179.9084 -119.2983 119.069 -0.1183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5404 LenP2D= 17807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.60D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00159 0.00182 0.00276 0.00325 0.00434 0.00485 0.00801 0.01068 0.02266 0.03700 0.03847 0.03908 0.04056 0.04462 0.04926 0.04958 0.04971 0.05369 0.05390 0.05475 0.05584 0.05602 0.05609 0.06071 0.07311 0.07907 0.08157 0.09595 0.10128 0.11321 0.11612 0.11991 0.12933 0.13228 0.13495 0.15942 0.15979 0.16064 0.16117 0.16412 0.16564 0.21111 0.21436 0.21913 0.22185 0.22958 0.24448 0.24952 0.25420 0.26376 0.26848 0.29884 0.30414 0.31047 0.31458 0.32513 0.33632 0.33781 0.33874 0.33936 0.33967 0.33999 0.34024 0.34109 0.34127 0.34200 0.34274 0.34312 0.34405 0.34539 0.34798 0.35065 0.35714 0.37141 0.38804 0.42501 0.52440 0.55765 0.84080 0.93065 RFO step: Lambda=-3.56816889D-09. 1 2 3 0.00188873 0.00000603 0.00000000 0.00000585 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.81699 2.64941 2.43901 2.36542 2.61849 2.79452 2.78604 2.92922 2.09349 2.08856 2.89071 2.08758 2.08509 2.92245 2.09604 2.08763 2.91703 2.09100 2.09311 2.09122 2.08987 2.09065 2.08954 2.08687 2.85877 2.08926 2.07970 2.08009 2.01971 2.11858 2.01646 2.14689 1.99294 1.97551 1.86703 1.87952 1.90217 1.93706 1.90007 1.92367 1.92662 1.90611 1.91120 1.91166 1.88410 1.99049 1.90490 1.84795 1.91194 1.92199 1.88294 1.93938 1.90239 1.91910 1.92325 1.91036 1.86802 1.85995 1.89580 1.89633 1.96555 1.95784 1.88649 1.94323 1.94059 1.93586 1.88153 1.87945 1.88049 2.14205 1.93282 2.20809 1.90607 1.93998 1.91386 1.88613 1.88533 1.93130 -3.13096 -1.00904 1.03921 0.02886 -3.09171 0.03436 3.12356 -1.40841 0.68691 2.72693 1.78956 -2.39831 -0.35828 2.00834 -2.13041 -0.10766 -1.18658 0.95785 2.98060 3.08518 -1.08453 0.98431 1.01005 3.12353 -1.09083 -1.08230 1.03118 3.10001 3.12883 1.05185 -1.08111 1.00616 -1.07081 3.07941 -1.05682 -3.13380 1.01642 -3.11428 -0.99152 1.05113 1.02831 -3.13212 -1.08946 -1.03988 1.08287 3.12553 -1.04491 1.05352 -3.13751 3.12776 -1.05701 1.03516 1.07798 -3.10678 -1.01462 1.58598 -0.49342 -2.63446 -1.53360 2.67018 0.52914 0.00001 0.00000 0.00002 0.00000 -0.00002 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 -0.00001 0.00001 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 -0.00001 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 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00006 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 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 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00013 -0.00013 -0.00006 0.00013 -0.00005 0.00031 -0.00028 -0.00007 0.00003 0.00003 0.00002 -0.00014 -0.00022 0.00001 0.00007 -0.00008 -0.00009 -0.00008 -0.00014 -0.00015 -0.00015 0.00007 0.00007 0.00007 0.00013 0.00013 0.00013 0.00033 0.00033 0.00031 0.00035 0.00036 0.00034 0.00034 0.00034 0.00032 0.00010 0.00011 0.00010 0.00010 0.00011 0.00010 0.00011 0.00013 0.00011 0.00011 0.00010 0.00011 0.00012 0.00011 0.00012 0.00012 0.00011 0.00012 0.00007 0.00006 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00510 0.00468 0.00471 0.00502 0.00459 0.00462 0.00003 -0.00001 0.00002 0.00000 -0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00007 0.00007 0.00006 0.00012 0.00008 0.00008 -0.00018 -0.00004 -0.00004 -0.00004 0.00023 0.00024 0.00023 0.00018 0.00016 0.00016 -0.00008 -0.00010 -0.00010 -0.00023 -0.00023 -0.00022 -0.00023 -0.00023 -0.00022 -0.00024 -0.00025 -0.00024 -0.00005 -0.00005 -0.00007 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 -0.00008 -0.00007 -0.00006 -0.00008 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 -0.00008 0.00010 0.00010 0.00010 0.00010 0.00009 0.00010 0.00009 0.00009 0.00010 0.00159 0.00161 0.00160 0.00156 0.00158 0.00156 0.00005 -0.00003 0.00003 0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 -0.00002 0.00000 0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00014 -0.00014 -0.00005 0.00010 -0.00004 0.00030 -0.00028 -0.00004 0.00010 0.00010 0.00008 -0.00002 -0.00013 0.00009 -0.00011 -0.00012 -0.00013 -0.00012 0.00009 0.00008 0.00009 0.00025 0.00023 0.00023 0.00005 0.00003 0.00003 0.00010 0.00010 0.00009 0.00012 0.00012 0.00011 0.00009 0.00009 0.00008 0.00004 0.00006 0.00003 0.00004 0.00006 0.00003 0.00004 0.00006 0.00003 0.00004 0.00004 0.00003 0.00007 0.00007 0.00006 0.00004 0.00004 0.00004 0.00017 0.00016 0.00017 0.00017 0.00016 0.00017 0.00016 0.00016 0.00017 0.00670 0.00629 0.00630 0.00657 0.00617 0.00618 2.81705 2.64938 2.43905 2.36545 2.61844 2.79455 2.78606 2.92921 2.09348 2.08856 2.89071 2.08758 2.08510 2.92244 2.09604 2.08763 2.91703 2.09100 2.09311 2.09122 2.08986 2.09065 2.08954 2.08687 2.85878 2.08925 2.07965 2.08015 2.01969 2.11858 2.01648 2.14685 1.99293 1.97548 1.86702 1.87952 1.90219 1.93708 1.90008 1.92368 1.92662 1.90610 1.91119 1.91166 1.88410 1.99046 1.90489 1.84796 1.91195 1.92201 1.88294 1.93938 1.90238 1.91909 1.92325 1.91036 1.86802 1.85995 1.89578 1.89630 1.96556 1.95786 1.88650 1.94323 1.94059 1.93586 1.88152 1.87944 1.88049 2.14206 1.93296 2.20795 1.90603 1.94008 1.91382 1.88643 1.88505 1.93126 -3.13086 -1.00894 1.03929 0.02884 -3.09184 0.03445 3.12345 -1.40853 0.68678 2.72681 1.78965 -2.39823 -0.35820 2.00859 -2.13017 -0.10742 -1.18654 0.95788 2.98063 3.08528 -1.08443 0.98440 1.01017 3.12365 -1.09071 -1.08221 1.03127 3.10009 3.12887 1.05192 -1.08108 1.00621 -1.07075 3.07944 -1.05678 -3.13373 1.01645 -3.11424 -0.99149 1.05117 1.02838 -3.13206 -1.08940 -1.03984 1.08292 3.12557 -1.04474 1.05368 -3.13733 3.12793 -1.05684 1.03533 1.07815 -3.10662 -1.01445 1.59268 -0.48713 -2.62815 -1.52703 2.67635 0.53532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.011029 0.001889 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.447300e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 10 12 5 12 5 6 8 7 14 15 10 16 17 9 18 19 11 20 21 22 23 24 25 26 13 27 28 29 1.4907 1.402 1.2907 1.2517 1.3856 1.4788 1.4743 1.5501 1.1078 1.1052 1.5297 1.1047 1.1034 1.5465 1.1092 1.1047 1.5436 1.1065 1.1076 1.1066 1.1059 1.1063 1.1057 1.1043 1.5128 1.1056 1.1005 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 5 5 6 2 4 4 4 7 7 14 6 6 6 10 10 16 4 4 4 9 9 18 8 8 8 11 11 20 1 1 1 7 7 22 9 9 9 24 24 25 1 1 3 12 12 12 27 27 28 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 6 8 8 4 7 14 15 14 15 15 10 16 17 16 17 17 9 18 19 18 19 19 11 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 3 13 13 27 28 29 28 29 29 115.7209 121.3857 115.5345 123.0076 114.1869 113.1882 106.9728 107.6888 108.9865 110.9855 108.866 110.2181 110.3873 109.2122 109.5035 109.5301 107.951 114.0465 109.143 105.8799 109.5463 110.1218 107.8845 111.1182 108.9987 109.9564 110.1941 109.4554 107.0296 106.5672 108.6211 108.6516 112.6178 112.1759 108.0877 111.3387 111.1875 110.9164 107.8035 107.6844 107.744 122.7307 110.7425 126.5145 109.21 111.1528 109.6561 108.067 108.0215 110.6551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 6 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 4 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 10 10 10 12 12 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 7 22 23 3 13 2 2 7 14 15 7 14 15 9 18 19 9 18 19 10 16 17 10 16 17 10 16 17 1 22 23 1 22 23 1 22 23 11 20 21 11 20 21 11 20 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 -179.3905 -57.8136 59.5423 1.6536 -177.1418 1.9685 178.9668 -80.6958 39.3568 156.2417 102.5343 -137.4131 -20.5282 115.0695 -122.0633 -6.1684 -67.9863 54.8809 170.7758 176.7679 -62.1388 56.3966 57.8716 178.9649 -62.4997 -62.0112 59.0821 177.6175 179.2685 60.2668 -61.9432 57.6489 -61.3529 176.4372 -60.5515 -179.5533 58.2368 -178.435 -56.8101 60.2255 58.9178 -179.4573 -62.4216 -59.5808 62.044 179.0797 -59.8687 60.3621 -179.7658 179.2072 -60.562 59.31 61.7638 -178.0054 -58.1334 90.8702 -28.2709 -150.9433 -87.869 152.9899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:11,13,9,7,8,6,10,12,5,4,3,2,1/CRV:8.3,9.2,11.1,12.1/rA:29OO1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s8;s1s7;s9;s1s3;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.078582 0.000000 2.312525 7.607912 0.000000 4.843678 2.109380 6.514048 0.000000 5.926983 1.236813 7.432044 1.321067 0.000000 3.754756 2.901243 5.159643 1.457816 2.338867 0.000000 2.395301 3.866320 4.225153 2.448540 3.569214 1.525249 0.000000 5.409802 3.353410 7.100536 1.469916 2.308305 2.396449 3.169134 0.000000 6.325985 3.817072 8.253500 2.459374 3.024477 3.688236 4.169165 1.526582 0.000000 1.420881 5.046030 2.728253 3.802236 4.792263 2.519893 1.522706 4.468036 5.603800 0.000000 7.249512 5.267429 9.113206 3.810942 4.362316 4.866294 5.287398 2.516933 1.520994 6.602011 0.000000 1.365391 7.253213 1.222552 6.088230 7.115242 4.874743 3.663073 6.644711 7.636693 2.360432 8.501348 0.000000 2.362137 8.350641 2.366897 7.189180 8.275988 6.111866 4.744433 7.680075 8.492729 3.673903 9.292031 1.485172 0.000000 4.018134 2.676725 5.131768 2.116240 2.460344 1.100329 2.121716 3.321301 4.551759 2.720943 5.816437 4.997478 6.301388 0.000000 4.056269 3.702945 5.131147 2.129203 2.889441 1.098869 2.179343 2.506569 3.995999 2.742213 4.914551 5.019364 6.335515 1.750171 0.000000 2.605228 4.453899 4.612726 2.704579 3.992958 2.177660 1.097184 2.926010 3.742972 2.143049 4.657133 3.902729 4.789502 3.053407 2.583698 0.000000 2.628747 3.637238 4.625447 2.705601 3.676514 2.167771 1.097990 3.663113 4.373735 2.149949 5.637998 3.922932 4.816344 2.463785 3.086958 1.748940 0.000000 4.795096 4.206285 6.474164 2.124777 3.233124 2.476554 2.838738 1.098311 2.122478 3.982689 2.718145 5.983953 6.962085 3.553036 2.389100 2.305726 3.525558 0.000000 6.138038 3.722991 7.592741 2.137202 2.512103 2.878520 3.938706 1.099604 2.178652 5.061734 2.739930 7.284140 8.415064 3.666411 2.638396 3.790256 4.552518 1.754401 0.000000 7.071634 3.439670 8.980243 2.713245 2.786173 4.126305 4.801894 2.173154 1.096480 6.272486 2.136166 8.395970 9.291190 4.800741 4.523307 4.564039 4.869941 3.049475 2.567172 0.000000 5.908729 3.999783 8.003857 2.711915 3.471786 3.830100 3.926949 2.163677 1.096961 5.398271 2.146321 7.253272 7.962647 4.693887 4.333824 3.405816 3.931009 2.456226 3.082809 1.764782 0.000000 2.062666 5.565708 2.700331 4.101797 5.096394 2.762356 2.159215 4.501260 5.772343 1.096435 6.588037 2.638181 4.008606 3.086875 2.529858 2.498419 3.061423 3.885172 4.912940 6.512864 5.719765 0.000000 2.063545 4.940677 2.699791 4.117944 4.867515 2.772329 2.159819 5.035528 6.218317 1.096359 7.337798 2.638469 4.009572 2.515452 3.072740 3.056076 2.494499 4.737676 5.552446 6.747536 6.058449 1.786312 0.000000 6.836844 5.872795 8.658355 4.138462 4.936475 4.932155 5.131172 2.778411 2.169455 6.312618 1.094711 8.025335 8.741185 5.974424 4.873408 4.335239 5.589109 2.523916 3.075813 3.058203 2.503752 6.206339 7.163030 0.000000 7.860712 5.494479 9.563707 4.130347 4.468552 5.156854 5.822854 2.779980 2.169240 7.069413 1.094671 9.068225 9.965282 6.048069 5.034084 5.291942 6.279736 3.102857 2.549978 2.493337 3.065580 6.939158 7.747172 1.775040 0.000000 8.011548 5.833065 9.983132 4.612347 5.070996 5.768335 6.095802 3.467996 2.159655 7.464825 1.094598 9.292167 9.983163 6.685820 5.923927 5.437549 6.307299 3.713810 3.754090 2.458187 2.471500 7.532653 8.203013 1.771697 1.771879 0.000000 2.641331 8.217389 3.069106 7.258755 8.293811 6.284187 4.865220 7.877442 8.577370 3.980865 9.480633 2.121437 1.092960 6.401634 6.683120 4.981622 4.686358 7.256714 8.695814 9.303935 7.952546 4.562293 4.197726 9.008157 10.219381 10.099413 0.000000 2.642634 8.611025 3.067854 7.251155 8.432127 6.280724 4.866680 7.547173 8.260635 3.981562 8.912567 2.121404 1.092918 6.648659 6.450744 4.661151 5.015069 6.730279 8.301282 9.136712 7.699416 4.196013 4.563711 8.266511 9.620230 9.563059 1.795476 0.000000 3.296017 9.264829 2.496336 8.136116 9.189503 6.978225 5.689092 8.633335 9.512089 4.475942 10.288001 2.122303 1.094008 7.094675 7.119931 5.784236 5.808191 7.899522 9.310575 10.314724 9.019439 4.678334 4.678331 9.710912 10.923041 11.007688 1.774455 1.774487 0.000000 1.3429823 0.2596915 0.2314926 -10.03165 -9.96132 -9.95497 -9.93646 -9.91145 -9.90279 -9.89834 -9.88840 -1.09628 -1.03959 -0.95846 -0.91076 -0.75405 -0.73014 -0.70733 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1.25354 1.28617 1.35683 1.42317 1.49386 1.62410 1.65033 1.71807 22.37520 22.47195 22.51239 22.56685 22.60699 22.62060 22.64732 22.66573 31.33120 31.51270 41.47755 41.50283 41.51834 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 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 -18.81573 -18.79379 -18.76297 -14.11290 -14.04843 -10.03165 -9.96132 -9.95497 -9.93646 -9.91145 -9.90279 -9.89834 -9.88840 -1.09628 -1.03959 -0.95846 -0.91076 -0.75405 -0.73014 -0.70733 -0.66521 -0.64715 -0.58204 -0.55171 -0.53609 -0.51808 -0.47498 -0.46833 -0.45534 -0.44849 -0.43569 -0.42652 -0.41829 -0.40932 -0.39122 -0.37769 -0.36914 -0.36598 -0.35544 -0.35221 -0.34525 -0.33878 -0.32203 -0.31598 -0.30823 -0.30360 -0.29781 -0.26806 -0.23137 -0.22253 -0.18102 -0.12116 -0.04088 0.05742 0.06501 0.07366 0.08052 0.10032 0.10485 0.11606 0.12152 0.12482 0.12957 0.13561 0.14743 0.15666 0.16100 0.16582 0.17526 0.17763 0.17779 0.18288 0.19478 0.20246 0.20751 0.21008 0.21479 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0.02265 0.08158 -0.07189 -0.01372 0.00249 -0.01780 -0.02571 -0.12876 0.01857 -0.00469 -0.00676 -0.00435 -0.00040 -0.00807 -0.04057 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13230 0.85935 0.94931 0.86655 1.01321 1.23198 1.21680 0.13379 0.41376 0.39758 1.13268 0.85892 0.99073 0.90950 1.19088 1.13819 0.98843 0.41844 0.31447 0.25811 1.13249 0.85920 0.97542 0.84185 1.27618 1.05337 1.06860 0.41606 0.33458 0.27037 1.15937 0.83060 0.85625 0.69989 0.93719 0.93256 1.17931 0.04164 0.01098 0.37269 1.16023 0.82974 0.94915 0.85448 1.00916 0.81627 0.94216 0.21008 0.05427 0.14017 1.17426 0.81421 0.73392 0.62524 0.78794 0.96192 0.91230 0.04290 0.22296 0.15498 1.17423 0.81416 0.72668 0.60268 0.85340 0.92482 0.91200 0.04788 0.18091 0.15634 1.17429 0.81413 0.73802 0.61256 0.92347 0.82107 0.91086 0.13076 0.08714 0.16243 1.17425 0.81424 0.72716 0.59153 0.90150 0.88885 0.89116 0.14703 0.10580 0.13685 1.17430 0.81422 0.74475 0.59554 0.82146 0.91909 0.89007 0.02275 0.16136 0.12238 1.17421 0.81437 0.72575 0.67194 0.91749 0.88955 0.91989 0.20341 0.15574 0.21259 1.17456 0.81405 0.81241 0.18211 0.82922 0.79761 0.84900 0.06789 0.11688 0.08685 1.17412 0.81429 0.72874 0.70019 0.92022 0.92551 0.92518 0.18698 0.19597 0.19498 0.51429 0.24235 0.51779 0.26065 0.51684 0.26727 0.51273 0.23858 0.51768 0.27488 0.51370 0.24646 0.51661 0.25836 0.51607 0.26494 0.51776 0.26403 0.51731 0.25730 0.51540 0.27842 0.51477 0.26958 0.51454 0.25571 0.50775 0.24653 0.50798 0.24868 0.50772 0.24363 0.4336 -3.7446 0.4241 3.7934 -88.8176 -83.0831 -80.5289 5.5272 -11.3988 1.4977 -4.6744 1.0601 3.6143 5.5272 -11.3988 1.4977 8.5790 5.1427 -2.1174 29.8819 -58.5797 -46.8921 -2.2638 3.6758 5.4347 -11.6428 -4887.0486 -915.5588 -262.6943 -106.4044 -194.7864 -14.3845 17.2757 11.3677 -8.4409 -1006.4841 -883.0853 -199.7238 -5.6033 -0.9858 -12.9848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:11,13,9,7,8,6,10,12,5,4,3,2,1/CRV:8.3,9.2,11.1,12.1/rA:29OO1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s8;s1s7;s9;s1s3;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.197617 0.000000 2.330281 6.790496 0.000000 4.949483 2.247512 6.583227 0.000000 5.582950 1.290671 7.298692 1.385643 0.000000 3.809965 2.686274 5.187859 1.478797 2.498231 0.000000 2.421268 3.204027 4.236181 2.528782 3.284045 1.550077 0.000000 5.907131 3.576338 7.549789 1.474307 2.419661 2.595333 3.562113 0.000000 5.690656 4.575280 7.486350 2.534430 3.514779 3.269227 3.657978 1.546494 0.000000 1.490687 4.294085 2.741347 3.858183 4.617207 2.526190 1.529700 4.876803 4.951351 0.000000 7.095465 5.935259 8.807453 3.882071 4.761239 4.688443 5.167749 2.548454 1.543627 6.380887 0.000000 1.402009 6.395667 1.251729 6.225930 6.874859 4.966007 3.725141 7.183625 6.970962 2.449860 8.323248 0.000000 2.399278 7.382915 2.471614 7.330026 7.881851 6.205478 4.805089 8.250016 7.863840 3.779046 9.179455 1.512797 0.000000 4.105188 2.401520 5.178060 2.090595 2.636934 1.107826 2.178852 3.371637 4.290337 2.740069 5.670657 5.114790 6.422053 0.000000 4.150768 3.713672 5.231538 2.097991 3.349709 1.105220 2.202575 2.655475 3.208117 2.803289 4.434603 5.167732 6.484659 1.800172 0.000000 2.632965 3.927523 4.620017 2.817922 3.719774 2.194572 1.104698 3.441780 3.068959 2.165341 4.511599 3.961739 4.858980 3.099572 2.543882 0.000000 2.657273 2.679550 4.648141 2.755530 3.030496 2.178492 1.103385 3.957364 4.131969 2.164703 5.672885 3.986548 4.866837 2.518775 3.103283 1.785821 0.000000 6.330607 4.217296 7.701528 2.115740 3.159590 2.851221 4.059943 1.109178 2.183967 5.153367 2.780534 7.501389 8.682360 3.510268 2.521245 4.011179 4.640699 0.000000 6.789231 3.668843 8.516421 2.070098 2.384513 3.454827 4.409152 1.104728 2.188046 5.800837 2.792973 8.105901 9.122058 4.062415 3.667977 4.327468 4.594638 1.789777 0.000000 5.540064 4.407461 7.561430 2.766311 3.427247 3.577890 3.619179 2.174896 1.106512 5.022538 2.187782 6.884492 7.615514 4.574826 3.808086 2.952561 3.834515 3.092356 2.526331 0.000000 4.964728 4.875218 6.630622 2.807402 4.008454 3.006460 3.185184 2.188092 1.107625 4.259794 2.179120 6.159188 7.078131 4.099357 2.733122 2.463998 3.887370 2.537474 3.103322 1.780190 0.000000 2.121382 5.046645 2.665309 4.207995 5.194447 2.808988 2.206049 4.996463 4.996747 1.106628 6.287259 2.701622 4.112558 3.116701 2.633313 2.551349 3.106618 5.065739 6.020321 5.268750 4.148626 0.000000 2.121238 4.154261 2.709251 4.177295 4.731178 2.815615 2.200021 5.375456 5.713185 1.105910 7.169776 2.714395 4.089434 2.570363 3.204259 3.102487 2.524435 5.596935 6.224037 5.801988 5.125839 1.790976 0.000000 7.474582 6.376255 8.962313 4.203082 5.209936 4.869585 5.551096 2.813808 2.202172 6.622581 1.106323 8.621240 9.588402 5.791098 4.390274 4.982434 6.197043 2.588761 3.157732 3.114610 2.548342 6.369151 7.368435 0.000000 7.870628 6.038268 9.675925 4.187460 4.789428 5.252456 5.816448 2.815205 2.199824 7.143027 1.105739 9.155860 9.991226 6.150171 5.139981 5.242480 6.169096 3.149568 2.606090 2.548665 3.106778 7.155433 7.862331 1.787363 0.000000 7.255389 6.721193 8.997374 4.715870 5.608183 5.377824 5.595589 3.513816 2.195326 6.732912 1.104323 8.437941 9.158968 6.426163 5.108213 4.768251 6.107761 3.794721 3.808410 2.535887 2.517655 6.604573 7.626809 1.784864 1.785071 0.000000 2.912445 7.403319 2.982552 7.678202 8.053819 6.597663 5.204611 8.724565 8.451920 4.236817 9.836403 2.147444 1.105590 6.681066 7.018727 5.405501 5.053869 9.216719 9.525968 8.127802 7.757813 4.762220 4.323862 10.295845 10.577865 9.873042 0.000000 2.488626 7.334599 3.309539 7.161392 7.715042 6.189122 4.695070 7.970079 7.416182 3.965648 8.674975 2.168244 1.100529 6.565804 6.494837 4.530460 4.714929 8.490144 8.806729 7.067270 6.662110 4.341966 4.497415 9.170282 9.465794 8.558423 1.785548 0.000000 3.291234 8.387913 2.681763 8.224721 8.860008 7.035938 5.699239 9.083826 8.647454 4.556136 9.895904 2.149518 1.100736 7.252845 7.191834 5.707530 5.873225 9.439241 10.003899 8.465630 7.786040 4.676725 4.850359 10.240140 10.765085 9.821444 1.785201 1.810359 0.000000 1.1514137 0.2790349 0.2437045 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5419 LenP2D= 17853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.82D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -648.333922529857 -648.320194153041 0.013728376817 -645.712875221145 2.607318931896 -648.511988595768 -2.799113374623 -648.645401462902 -0.133412867135 -648.667888672454 -0.022487209552 -648.683076023264 -0.015187350810 -648.683819240171 -0.000743216907 -648.683987699370 -0.000168459198 -648.683983743669 0.000003955701 -648.684008627870 -0.000024884201 -648.684031966414 -0.000023338544 -648.684054418835 -0.000022452422 -648.684178890720 -0.000124471884 -648.684178723236 0.000000167484 -648.684178936736 -0.000000213500 -648.684179008007 -0.000000071271 -648.684179022328 -0.000000014321 -648.684179027101 -0.000000004773 -648.684179027161 -0.000000000060 -648.684179027177 -0.000000000017 -648.684179027 21 6.469010245024e+02 -3.114391806434e+03 1.019633395587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70600563e-01 -1.47323483e+00 1.66861455e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000888120 -0.014486761 -0.020288020 0.010514224 0.063059281 -0.030862294 -0.000312935 0.029130845 0.041558436 0.048758979 -0.077446036 0.027223340 -0.081101265 0.019348635 0.014744969 0.036082403 0.014407911 -0.017387272 0.008836245 -0.006253306 -0.003938144 -0.009556580 -0.013692559 -0.002625853 -0.005584294 -0.000654153 -0.000099467 -0.026028130 0.013195511 0.014341961 -0.002169122 -0.003689496 0.000125201 0.020456653 -0.018443495 -0.022163840 0.007683230 -0.006613825 -0.008117281 -0.004452463 0.005383223 -0.001916521 -0.003409591 -0.005304034 0.006995996 -0.002063489 -0.006393785 0.001163470 -0.002440623 0.003856817 -0.003120682 0.007732039 0.001908413 0.000003608 -0.005670716 0.004654966 0.004974684 -0.002399171 0.006992653 -0.001840010 0.004548355 0.001844809 -0.005006170 0.002018560 0.000680352 0.008500553 0.002526731 0.006932945 0.003530064 0.004260526 -0.006300872 0.002568120 -0.004099500 0.000077277 0.006229604 -0.004144842 -0.004115896 -0.003035832 -0.001458823 -0.002476753 -0.008448086 -0.002037484 -0.006873101 -0.005431029 0.002622962 0.001270436 0.002320493 0.081101265 0.018640015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.751888616840 -648.751909702024 -0.000021085184 -648.751909364290 0.000000337734 -648.751909734086 -0.000000369796 -648.751909734722 -0.000000000637 -648.751909742628 -0.000000007905 -648.751909742772 -0.000000000144 -648.751909742752 0.000000000020 -648.751909742769 -0.000000000017 -648.751909743 9 6.457610017115e+02 -3.100072358546e+03 1.013400040154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 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 -18.808672 -18.770579 -18.762627 -14.105078 -14.068405 -10.032949 -9.962212 -9.953579 -9.950813 -9.915386 -9.913909 -9.910901 -9.901120 -1.034017 -1.009344 -0.932078 -0.879384 -0.743472 -0.727497 -0.696708 -0.660145 -0.648283 -0.578025 -0.555439 -0.527930 -0.506609 -0.467994 -0.454435 -0.443518 -0.440252 -0.431077 -0.411179 -0.408695 -0.405615 -0.379779 -0.375603 -0.365803 -0.360771 -0.350810 -0.348401 -0.344652 -0.331274 -0.321956 -0.312877 -0.311261 -0.306193 -0.305558 -0.260480 -0.231251 -0.225481 -0.183031 -0.087744 -0.047906 0.035914 0.065705 0.068269 0.075305 0.090138 0.097456 0.103844 0.110136 0.121409 0.127691 0.135481 0.136240 0.141779 0.148984 0.150178 0.158793 0.163817 0.171585 0.174808 0.181391 0.189515 0.192602 0.202582 0.209630 0.211330 0.226702 0.238652 0.243269 0.246868 0.257853 0.260661 0.266232 0.274920 0.280512 0.285277 0.302287 0.311967 0.326056 0.335487 0.359446 0.367215 0.377580 0.388924 0.393501 0.411247 0.415102 0.436374 0.440593 0.465878 0.485054 0.498247 0.531718 0.538384 0.552182 0.574946 0.612704 0.653257 0.674912 0.690357 0.703856 0.714221 0.765618 0.781317 0.806526 0.823100 0.836810 0.848150 0.864533 0.878424 0.892670 0.926555 0.938417 0.951780 0.970174 1.003870 1.019044 1.037221 1.042484 1.063648 1.069874 1.084274 1.096945 1.103791 1.108687 1.133787 1.166438 1.182061 1.229058 1.252951 1.263338 1.329061 1.403900 1.442853 1.621976 1.644300 1.698633 22.362063 22.452397 22.488776 22.559025 22.593730 22.604315 22.632266 22.653121 31.315609 31.453829 41.489354 41.497117 41.514552 29.115918 29.117514 29.117316 22.049521 22.045301 15.958318 15.959143 15.958240 15.958171 15.958452 15.956497 15.954986 15.957614 2.425085 2.486105 2.815600 2.174240 1.480785 1.534178 1.593278 1.775770 1.571518 1.668102 1.430321 1.463364 1.798481 1.257264 1.466447 1.369475 1.467234 1.441481 1.575660 1.217669 1.751200 1.255516 1.286402 1.441629 1.230505 1.389145 1.468332 1.435325 1.494677 1.247921 1.708249 1.443213 1.726905 1.584182 2.271623 2.328681 2.185475 2.512474 2.500780 2.263405 2.103465 1.197099 1.064460 1.212187 1.383739 1.665153 1.418457 1.405928 1.234128 1.396801 1.449643 1.157048 1.318990 1.554587 1.618912 1.306587 1.023921 1.162822 1.581565 1.546432 1.459335 1.524351 1.580148 1.983767 1.596352 1.688323 1.267354 1.351105 1.589582 1.260297 1.305613 1.854759 1.231532 1.577607 1.618382 1.393723 1.599704 1.515063 1.673605 1.578992 2.017672 2.595257 2.227729 2.464184 2.184743 2.199268 2.196814 2.379080 2.123346 2.779159 2.589130 1.968083 2.332016 1.842463 2.111520 2.555481 2.267778 2.276072 2.305817 2.649390 2.592314 2.479537 2.407687 2.538325 2.791084 2.887894 2.771860 2.976147 2.803083 2.837917 2.752146 3.019892 2.983088 2.940059 2.808904 2.637657 2.604470 2.595017 2.632142 2.625174 2.725167 2.681752 2.600966 2.664538 2.734140 2.833946 3.171814 2.762506 2.714365 2.782158 3.430182 3.460348 3.072123 5.099927 4.831093 5.100532 57.405486 57.410630 57.411075 57.397610 57.395157 57.389863 57.376498 57.379751 80.088758 80.060823 105.848374 105.849557 105.845388 6.457610017115D+02 PT5460.300S 2017-08-30T20:09:22.000+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 29 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.214639 -0.200352 -0.228117 -0.020482 0.034291 -0.430620 -0.393100 -0.374719 -0.378371 -0.265905 -0.684935 0.269423 -0.766171 0.243363 0.221559 0.215893 0.248687 0.207439 0.239837 0.225031 0.218987 0.218213 0.225393 0.206189 0.215649 0.229750 0.245721 0.243339 0.248648 0.00000 -10.03295 -9.96221 -9.95358 -9.95081 -9.91539 -9.91391 -9.91090 -9.90112 -1.03402 -1.00934 -0.93208 -0.87938 -0.74347 -0.72750 -0.69671 -0.66014 -0.64828 -0.57802 -0.55544 -0.52793 -0.50661 -0.46799 -0.45444 -0.44352 -0.44025 -0.43108 -0.41118 -0.40870 -0.40561 -0.37978 -0.37560 -0.36580 -0.36077 -0.35081 -0.34840 -0.34465 -0.33127 -0.32196 -0.31288 -0.31126 -0.30619 -0.30556 -0.26048 -0.23125 -0.22548 -0.18303 -0.08774 -0.04791 0.03591 0.06571 0.06827 0.07531 0.09014 0.09746 0.10384 0.11014 0.12141 0.12769 0.13548 0.13624 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2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13244 0.85925 0.95524 0.89081 1.00295 1.23550 1.16987 0.17666 0.44688 0.38883 1.13271 0.85895 0.98613 0.93066 1.13902 1.06142 1.10172 0.33185 0.32968 0.41247 1.13254 0.85917 0.97690 0.85793 1.27644 1.02783 1.07060 0.43045 0.37426 0.24052 1.15942 0.83081 0.84771 0.68438 0.97002 0.97660 1.06111 0.13197 0.11847 0.27795 1.16050 0.82960 0.96175 0.84431 1.06201 0.80391 0.81827 0.18680 0.07849 0.21284 1.17429 0.81428 0.73122 0.64046 0.77949 0.97077 0.89201 0.03874 0.21349 0.15172 1.17425 0.81420 0.72612 0.62176 0.84206 0.93761 0.89575 0.03459 0.18600 0.13985 1.17433 0.81424 0.73779 0.62057 0.85403 0.84150 0.93931 0.13191 0.05202 0.18315 1.17430 0.81431 0.72721 0.60037 0.89291 0.85010 0.91391 0.13310 0.05179 0.18036 1.17442 0.81420 0.74633 0.62066 0.81063 0.94712 0.82316 0.03271 0.20135 0.09237 1.17424 0.81438 0.72343 0.69193 0.88787 0.89845 0.91884 0.16898 0.18434 0.21377 1.17470 0.81406 0.81459 0.21910 0.80475 0.73254 0.88380 0.06483 0.14862 0.05054 1.17417 0.81434 0.72754 0.71372 0.92182 0.93039 0.89391 0.19380 0.21106 0.17208 0.50524 0.24408 0.51308 0.27234 0.51292 0.26857 0.50875 0.23588 0.51197 0.27810 0.50908 0.24952 0.51194 0.26702 0.51514 0.28305 0.51226 0.26552 0.51180 0.25154 0.51002 0.27999 0.50990 0.27256 0.51000 0.26352 0.50182 0.24734 0.50530 0.24580 0.50448 0.24948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.258438 -0.284601 -0.246632 -0.058447 0.041527 -0.406478 -0.372191 -0.348861 -0.338366 -0.262946 -0.676240 0.292479 -0.752818 0.250675 0.214582 0.218518 0.255375 0.209933 0.241404 0.221037 0.201805 0.222218 0.236657 0.209990 0.217541 0.226486 0.250845 0.248903 0.246042 0.00000 -4.40998702e-01 -1.73757795e+00 2.53063425e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1209 -4.4165 0.6432 4.6017 -80.5038 -86.9311 -78.8438 7.9141 -15.0034 4.0564 1.5891 -4.8382 3.2491 7.9141 -15.0034 4.0564 -24.4423 -13.1719 0.4476 24.2491 -30.5171 -49.3734 -4.6654 4.0165 10.2204 -5.8817 -4424.5583 -1052.8351 -330.8131 -74.0046 -167.2345 4.8141 48.5714 124.1887 9.8022 -918.9746 -815.6568 -219.6454 27.2514 29.2402 -13.0435 0 -648.7519097 3.35E-9 7.867E-6 1.1814568,-3.597075,2.4156181,5.883975,-11.1546559,3.0158143 C01 [X(C8H16N2O3)] -0.4409987 -1.737578 0.2530634 @ 0.000012296 -0.000009982 -0.000007458 0.000017189 0.000011287 -0.000003319 0.000003970 -0.000006419 0.000004279 -0.000004796 0.000022203 -0.000034558 -0.000006919 -0.000025265 0.000011897 0.000011047 0.000001361 0.000010594 -0.000001081 -0.000000614 -0.000002239 -0.000004910 -0.000004714 0.000005226 -0.000001691 0.000003798 0.000001115 -0.000010960 0.000002130 0.000010515 0.000000111 0.000006191 -0.000000986 -0.000009489 0.000003086 -0.000004926 0.000019504 0.000010205 0.000005540 0.000000334 0.000000569 -0.000000950 -0.000001961 0.000002840 -0.000001705 0.000000049 -0.000001929 0.000001142 0.000001051 -0.000002060 -0.000001295 0.000000389 0.000005526 -0.000000791 -0.000000107 0.000004669 0.000000269 -0.000001131 0.000001793 0.000001735 -0.000001018 0.000003748 0.000001381 0.000000659 -0.000000305 -0.000001714 0.000002030 -0.000002144 -0.000003076 -0.000003767 0.000004743 0.000002525 -0.000001186 0.000004096 0.000001391 -0.000003045 0.000002136 0.000004015 -0.000004904 -0.000012730 -0.000000633 -0.000005030 -0.000010645 -0.000000705 -0.000006634 -0.000013575 0.000002730 172.0972 AuxInfo=1/0/N:11,13,9,7,8,6,10,12,5,4,3,2,1/CRV:8.3,9.2,11.1,12.1/rA:29OO1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s8;s1s7;s9;s1s3;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000156013 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:11,13,9,7,8,6,10,12,5,4,3,2,1/CRV:8.3,9.2,11.1,12.1/rA:29OO1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s8;s1s7;s9;s1s3;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30119.inp" -scrdir="/scratch/" chk=000156013-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156013 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000035 0.132148 0.032142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.673316e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.1594066794 162 376 162 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:11,13,9,7,8,6,10,12,5,4,3,2,1/CRV:8.3,9.2,11.1,12.1/rA:29OO1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s8;s1s7;s9;s1s3;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.197617 0.000000 2.330281 6.790496 0.000000 4.949483 2.247511 6.583227 0.000000 5.582950 1.290671 7.298692 1.385642 0.000000 3.809966 2.686274 5.187859 1.478797 2.498231 0.000000 2.421269 3.204027 4.236181 2.528781 3.284045 1.550077 0.000000 5.907131 3.576337 7.549789 1.474307 2.419661 2.595332 3.562112 0.000000 5.690657 4.575280 7.486351 2.534431 3.514779 3.269228 3.657978 1.546495 0.000000 1.490687 4.294085 2.741348 3.858183 4.617207 2.526190 1.529700 4.876802 4.951351 0.000000 7.095465 5.935259 8.807453 3.882072 4.761239 4.688444 5.167749 2.548455 1.543626 6.380888 0.000000 1.402009 6.395667 1.251729 6.225930 6.874859 4.966008 3.725142 7.183625 6.970962 2.449860 8.323248 0.000000 2.399278 7.382916 2.471615 7.330026 7.881852 6.205479 4.805090 8.250016 7.863840 3.779046 9.179455 1.512798 0.000000 4.105188 2.401520 5.178061 2.090595 2.636933 1.107826 2.178852 3.371637 4.290337 2.740069 5.670657 5.114791 6.422054 0.000000 4.150768 3.713672 5.231538 2.097991 3.349709 1.105220 2.202575 2.655475 3.208117 2.803289 4.434603 5.167732 6.484659 1.800172 0.000000 2.632965 3.927522 4.620017 2.817922 3.719773 2.194572 1.104697 3.441779 3.068959 2.165340 4.511599 3.961739 4.858980 3.099571 2.543882 0.000000 2.657273 2.679550 4.648141 2.755530 3.030496 2.178492 1.103384 3.957364 4.131969 2.164702 5.672885 3.986548 4.866837 2.518775 3.103282 1.785821 0.000000 6.330607 4.217295 7.701528 2.115740 3.159590 2.851220 4.059942 1.109178 2.183968 5.153367 2.780535 7.501388 8.682360 3.510268 2.521245 4.011179 4.640699 0.000000 6.789232 3.668844 8.516422 2.070099 2.384513 3.454827 4.409152 1.104728 2.188046 5.800837 2.792973 8.105902 9.122059 4.062415 3.667978 4.327468 4.594639 1.789778 0.000000 5.540065 4.407461 7.561431 2.766312 3.427248 3.577890 3.619179 2.174896 1.106511 5.022538 2.187781 6.884493 7.615514 4.574826 3.808086 2.952561 3.834516 3.092356 2.526330 0.000000 4.964729 4.875218 6.630622 2.807402 4.008454 3.006461 3.185184 2.188093 1.107625 4.259795 2.179120 6.159188 7.078131 4.099357 2.733121 2.463998 3.887370 2.537473 3.103322 1.780190 0.000000 2.121382 5.046645 2.665309 4.207995 5.194447 2.808988 2.206050 4.996463 4.996747 1.106629 6.287259 2.701622 4.112559 3.116702 2.633313 2.551348 3.106617 5.065738 6.020321 5.268750 4.148626 0.000000 2.121237 4.154261 2.709251 4.177295 4.731178 2.815615 2.200021 5.375456 5.713185 1.105910 7.169776 2.714395 4.089435 2.570363 3.204259 3.102486 2.524435 5.596935 6.224038 5.801989 5.125839 1.790976 0.000000 7.474582 6.376255 8.962314 4.203083 5.209937 4.869586 5.551096 2.813809 2.202172 6.622581 1.106323 8.621240 9.588402 5.791098 4.390274 4.982434 6.197043 2.588761 3.157732 3.114609 2.548342 6.369151 7.368435 0.000000 7.870629 6.038268 9.675925 4.187460 4.789428 5.252456 5.816448 2.815205 2.199823 7.143027 1.105739 9.155859 9.991226 6.150171 5.139981 5.242480 6.169096 3.149568 2.606089 2.548664 3.106778 7.155432 7.862331 1.787363 0.000000 7.255389 6.721193 8.997374 4.715871 5.608183 5.377824 5.595588 3.513817 2.195326 6.732912 1.104323 8.437941 9.158967 6.426162 5.108212 4.768251 6.107761 3.794721 3.808409 2.535886 2.517655 6.604573 7.626809 1.784864 1.785071 0.000000 2.912444 7.403319 2.982551 7.678202 8.053819 6.597663 5.204611 8.724564 8.451920 4.236816 9.836403 2.147444 1.105590 6.681066 7.018727 5.405500 5.053868 9.216718 9.525968 8.127802 7.757813 4.762220 4.323861 10.295844 10.577864 9.873041 0.000000 2.488626 7.334599 3.309539 7.161392 7.715041 6.189122 4.695070 7.970078 7.416182 3.965648 8.674974 2.168244 1.100528 6.565805 6.494836 4.530460 4.714929 8.490143 8.806729 7.067271 6.662109 4.341966 4.497416 9.170282 9.465794 8.558423 1.785548 0.000000 3.291234 8.387913 2.681763 8.224721 8.860008 7.035938 5.699240 9.083826 8.647454 4.556136 9.895904 2.149518 1.100737 7.252845 7.191834 5.707530 5.873225 9.439240 10.003899 8.465631 7.786040 4.676725 4.850359 10.240140 10.765085 9.821444 1.785201 1.810360 0.000000 C8H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:11,13,9,7,8,6,10,12,5,4,3,2,1/CRV:8.3,9.2,11.1,12.1/rA:29OO1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s8;s1s7;s9;s1s3;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1514135 0.2790349 0.2437045 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= 6105 NPrTT= 30702 LenC2= 5419 LenP2D= 17853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.82D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -648.393182507242 -648.466034922414 -0.072852415172 -648.453557067189 0.012477855224 -648.039795156918 0.413761910271 -648.039746718828 0.000048438090 -648.355629742889 -0.315883024061 -648.465264506986 -0.109634764098 -648.716526865549 -0.251262358562 -648.607766626957 0.108760238592 -648.738985852910 -0.131219225953 -648.733545519086 0.005440333824 -648.749078470913 -0.015532951827 -648.751641163697 -0.002562692785 -648.751898237432 -0.000257073735 -648.751915617932 -0.000017380500 -648.751916402861 -0.000000784928 -648.751916455050 -0.000000052190 -648.751916459340 -0.000000004290 -648.751916459817 -0.000000000477 -648.751916459840 -0.000000000023 -648.751916460 20 6.457610018135e+02 -3.100072386787e+03 1.013400061834e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340060. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.29D-15 1.11D-09 XBig12= 1.90D+02 9.00D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.29D-15 1.11D-09 XBig12= 1.16D+02 2.48D+00. 87 vectors produced by pass 2 Test12= 6.29D-15 1.11D-09 XBig12= 3.23D-01 7.32D-02. 87 vectors produced by pass 3 Test12= 6.29D-15 1.11D-09 XBig12= 1.44D-04 1.29D-03. 44 vectors produced by pass 4 Test12= 6.29D-15 1.11D-09 XBig12= 9.51D-09 8.66D-06. 3 vectors produced by pass 5 Test12= 6.29D-15 1.11D-09 XBig12= 4.98D-13 8.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 395 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.658 3.467 112.060 0.273 -4.932 95.047 187.837 15.358 212.587 9.964 -28.189 179.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1144.500S 2017-08-30T20:14:22.000+02:00 -18.80867 -18.77059 -18.76263 -14.10508 -14.06840 -10.03295 -9.96221 -9.95358 -9.95081 -9.91538 -9.91391 -9.91090 -9.90112 -1.03402 -1.00934 -0.93208 -0.87938 -0.74347 -0.72750 -0.69671 -0.66014 -0.64828 -0.57802 -0.55544 -0.52793 -0.50661 -0.46799 -0.45443 -0.44352 -0.44025 -0.43108 -0.41118 -0.40869 -0.40561 -0.37978 -0.37560 -0.36580 -0.36077 -0.35081 -0.34840 -0.34465 -0.33127 -0.32196 -0.31288 -0.31126 -0.30619 -0.30556 -0.26048 -0.23125 -0.22548 -0.18303 -0.08774 -0.04791 0.03591 0.06571 0.06828 0.07530 0.09014 0.09746 0.10384 0.11014 0.12141 0.12769 0.13548 0.13624 0.14178 0.14898 0.15018 0.15880 0.16382 0.17159 0.17481 0.18139 0.18952 0.19260 0.20258 0.20963 0.21133 0.22670 0.23864 0.24326 0.24687 0.25785 0.26066 0.26623 0.27492 0.28051 0.28528 0.30228 0.31197 0.32605 0.33550 0.35945 0.36721 0.37758 0.38892 0.39350 0.41125 0.41510 0.43638 0.44059 0.46589 0.48504 0.49824 0.53175 0.53839 0.55219 0.57493 0.61271 0.65327 0.67491 0.69037 0.70386 0.71422 0.76562 0.78133 0.80654 0.82311 0.83681 0.84815 0.86453 0.87843 0.89267 0.92656 0.93842 0.95178 0.97018 1.00388 1.01905 1.03722 1.04248 1.06365 1.06987 1.08428 1.09695 1.10379 1.10869 1.13379 1.16645 1.18205 1.22906 1.25295 1.26334 1.32906 1.40389 1.44286 1.62199 1.64430 1.69863 22.36206 22.45240 22.48878 22.55903 22.59373 22.60432 22.63227 22.65312 31.31561 31.45384 41.48935 41.49712 41.51455 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.258429 -0.284612 -0.246646 -0.058332 0.041514 -0.406697 -0.372110 -0.348913 -0.338339 -0.263039 -0.676188 0.292513 -0.752802 0.250728 0.214633 0.218520 0.255374 0.209931 0.241402 0.221017 0.201807 0.222228 0.236674 0.209976 0.217528 0.226485 0.250844 0.248897 0.246038 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.258429 -0.284612 -0.246646 -0.058332 0.041514 0.058663 0.101784 0.102419 0.084485 0.195863 -0.022200 0.292513 -0.007023 0.00000 -4.96253780e-01 -1.73367123e+00 1.60138174e-01 1.35657978e+02 3.46664951e+00 1.12060266e+02 2.73097672e-01 -4.93185086e+00 9.50471250e+01 -12.4969 -4.7619 0.0006 0.0008 0.0008 5.4465 13.6329 23.5492 29.1143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.6322 23.4935 29.0739 57.6415 64.0436 72.9523 87.8523 108.8149 123.0697 187.9319 197.6202 227.4339 242.3870 284.9069 310.7182 341.0557 366.9121 394.9496 451.3629 499.4128 568.7236 616.3795 677.4216 749.6932 757.6576 814.1270 843.0845 867.9749 870.1474 896.9560 954.0128 999.6852 1005.9427 1038.4958 1044.8275 1047.7585 1086.9370 1091.5835 1109.5592 1162.2124 1199.8806 1201.4532 1239.1186 1261.5641 1270.5844 1281.5647 1301.6926 1306.0063 1331.5174 1346.8713 1359.8058 1366.7218 1376.7633 1386.2482 1395.7563 1441.2891 1454.3858 1455.7731 1458.8619 1470.4794 1474.9240 1479.2121 1484.2006 1487.4336 1649.0128 2974.4139 2980.0723 2988.6193 2989.1137 2996.9006 3006.1806 3023.6941 3037.4972 3053.1549 3058.7037 3065.2919 3080.1681 3084.5130 3097.8792 3099.9482 3139.9794 1.1048 5.4505 3.2474 3.2415 4.3479 2.2060 2.3823 3.6922 2.6762 3.3219 3.8313 1.2416 2.9091 2.9242 3.5405 6.7100 3.1601 3.7742 3.4456 5.3925 3.1290 4.7647 2.9876 1.1042 1.2209 4.2926 1.9159 1.9755 1.6367 1.9158 4.7368 2.2985 2.2811 3.6830 1.6544 3.0874 2.5478 2.0329 2.0819 1.4186 2.2400 2.9547 1.9588 1.4065 1.1992 1.2386 1.4481 1.2415 3.0144 1.3377 1.4395 1.4282 1.4036 1.2944 1.2085 1.0951 1.0590 1.0539 1.0833 1.0801 1.0544 1.0417 1.0885 1.0824 9.8631 1.0635 1.0367 1.0599 1.0605 1.0575 1.0385 1.0599 1.0980 1.1017 1.1052 1.0990 1.1017 1.0994 1.1054 1.0938 1.1026 0.0000 0.0018 0.0016 0.0063 0.0105 0.0069 0.0108 0.0258 0.0239 0.0691 0.0882 0.0378 0.1007 0.1399 0.2014 0.4599 0.2507 0.3469 0.4136 0.7924 0.5963 1.0666 0.8078 0.3657 0.4129 1.6763 0.8023 0.8769 0.7301 0.9081 2.5400 1.3534 1.3600 2.3402 1.0641 1.9969 1.7735 1.4272 1.5101 1.1290 1.9001 2.5129 1.7720 1.3189 1.1406 1.1986 1.4457 1.2476 3.1488 1.4297 1.5683 1.5718 1.5676 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