Gaussian 09 GINC-KIMIK2030 CBGUSER 000173835 EM64L-G09RevD.01 23-Sep-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 208.12929999999994 0 1 AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:28O1O1ONNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s1s5s6;s2s4s5;s7;s8;s8;s12;s13;s3s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15393.inp" -scrdir="/scratch/" chk=000173835.chk nprocshared=4 mem=7500MB #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 000173835 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 11 11 11 12 12 13 13 14 14 15 15 9 10 16 28 6 10 19 9 10 20 7 8 9 11 17 18 12 13 21 22 23 14 24 15 25 16 26 16 27 1.2241 1.2233 1.3611 0.9726 1.4563 1.3956 1.0157 1.3748 1.3761 1.0134 1.534 1.5222 1.5364 1.5188 1.0961 1.099 1.3954 1.3952 1.0933 1.0942 1.0956 1.3948 1.0858 1.3948 1.085 1.3948 1.0868 1.395 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 10 9 9 10 4 4 4 7 7 8 6 6 6 11 11 17 6 6 12 1 1 5 2 2 4 7 7 7 21 21 22 8 8 14 8 8 15 12 12 16 13 13 16 3 3 14 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 10 19 19 10 20 20 7 8 9 8 9 9 11 17 18 17 18 18 12 13 13 5 6 6 4 5 5 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 16 27 27 14 15 15 108.9048 113.2602 123.9466 122.7925 111.5101 124.2458 124.2321 108.9953 111.2416 99.5159 116.4613 107.4445 111.7912 111.6048 111.7112 110.2226 109.6276 108.1068 105.3208 120.0632 120.0055 119.9312 126.2841 124.8895 108.8244 126.3588 126.8138 106.8251 112.6325 111.9605 109.4907 108.3379 107.1175 107.0374 120.0367 122.328 117.6287 120.0376 121.9394 118.0142 120.0025 119.3125 120.6846 119.9976 119.6881 120.3138 119.9775 120.0281 119.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 28 28 10 10 10 19 19 19 6 6 19 19 10 10 20 20 9 9 20 20 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 13 13 6 6 12 12 8 8 24 24 8 8 25 25 12 12 26 26 13 13 27 27 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 6 6 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 14 15 7 8 9 7 8 9 2 5 2 5 1 6 1 6 2 4 2 4 11 17 18 11 17 18 11 17 18 12 13 12 13 12 13 1 5 1 5 1 5 21 22 23 21 22 23 21 22 23 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 3 15 3 15 3 14 3 14 0.0441 179.9997 -109.9761 120.2758 2.3064 69.7162 -60.0318 -178.0013 179.1429 -1.3741 -0.5535 178.9295 -178.6139 1.8908 0.1712 -179.3241 179.0793 -0.4006 0.294 -179.1859 -65.4816 171.387 54.6587 61.3414 -61.79 -178.5182 -172.4259 64.4427 -52.2856 -20.2676 159.7007 -145.9688 33.9995 90.0012 -90.0305 178.0431 -2.4528 -68.4651 111.039 60.4853 -120.0106 -60.9061 61.4822 -179.9735 63.4032 -174.2085 -55.6642 177.7179 -59.8938 58.6505 179.9842 -0.9674 0.0158 179.0643 -179.9717 1.1301 -0.0033 -178.9015 -0.0153 179.7828 -179.1078 0.6903 -0.0097 -179.7618 178.9312 -0.8209 179.9578 0.0022 0.1626 -179.793 -179.9453 0.0103 -0.1948 179.7608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 168 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= 7260 NPrTT= 37500 LenC2= 6729 LenP2D= 23020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.44D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00340 0.00504 0.00627 0.01051 0.01416 0.01630 0.01840 0.01977 0.02116 0.02143 0.02156 0.02157 0.02158 0.02165 0.02169 0.02179 0.02193 0.03547 0.03990 0.04859 0.04965 0.05485 0.05701 0.06118 0.08045 0.09067 0.12280 0.12358 0.14873 0.15345 0.15887 0.15991 0.16000 0.16001 0.16011 0.16047 0.16079 0.16526 0.19116 0.21777 0.22064 0.22512 0.23072 0.24035 0.24182 0.24737 0.25134 0.27761 0.28146 0.30070 0.30682 0.30954 0.33834 0.33885 0.34207 0.34272 0.34408 0.34617 0.35199 0.35236 0.35375 0.35759 0.41863 0.42374 0.42897 0.43965 0.45075 0.45492 0.46260 0.46415 0.46782 0.47025 0.47962 0.52355 0.52888 0.91272 0.93327 RFO step: Lambda=-8.44826068D-08. 1 2 3 0.00182505 0.00000145 0.00000000 0.00000115 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.36695 2.36809 2.65384 1.86969 2.79027 2.62263 1.92335 2.63734 2.70764 1.92809 2.95330 2.91406 2.96117 2.91335 2.08771 2.09211 2.67218 2.68615 2.08654 2.09130 2.08694 2.66920 2.06849 2.65743 2.06870 2.67264 2.07462 2.67362 2.06689 1.93812 1.99691 2.16714 2.11427 1.97750 2.17621 2.12883 1.94609 1.97274 1.76107 1.96149 1.89923 1.91150 1.98170 1.88174 1.88664 1.92481 1.92243 1.86206 2.12498 2.08951 2.06860 2.22039 2.20889 1.85380 2.24950 2.19938 1.83426 1.94306 1.95311 1.92299 1.88938 1.88452 1.86784 2.11203 2.09313 2.07792 2.11263 2.09235 2.07774 2.08761 2.09236 2.10320 2.08881 2.11786 2.07648 2.14848 2.03821 2.09648 -0.01378 3.12218 -2.03603 2.01748 -0.02191 1.00040 -1.22927 3.01452 3.12673 -0.00500 0.08678 -3.04495 3.07848 -0.04870 -0.02506 3.13094 -3.09701 0.03509 0.00770 3.13980 -1.15240 2.99285 0.98603 1.08332 -1.05461 -3.06144 -3.07971 1.06555 -0.94128 0.01668 -3.11054 -2.20491 0.95105 1.96513 -1.16209 -3.08656 0.04074 -1.03777 2.08953 1.11262 -2.04326 -1.01136 1.10563 -3.10168 1.10259 -3.06361 -0.98773 -3.12989 -1.01291 1.06297 3.13549 -0.02215 -0.02031 3.10523 -3.13837 0.03620 0.01714 -3.09148 0.00770 -3.13970 -3.11797 0.01781 -0.00135 -3.13407 3.10754 -0.02518 -3.13886 0.00854 0.00857 -3.12721 3.13539 -0.01166 -0.01487 3.12127 -0.00005 0.00000 0.00007 0.00000 -0.00005 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00009 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -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 0.00000 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 0.00003 0.00005 0.00004 0.00002 -0.00010 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00015 -0.00007 -0.00011 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00004 -0.00003 -0.00002 -0.00004 -0.00007 -0.00003 0.00009 0.00007 0.00020 0.00005 -0.00024 -0.00004 -0.00001 -0.00005 -0.00019 0.00002 0.00003 0.00010 0.00008 0.00015 -0.00016 0.00000 -0.00005 0.00004 0.00000 -0.00002 -0.00002 0.00004 -0.00009 0.00000 -0.00002 0.00004 0.00005 0.00003 0.00001 -0.00007 0.00006 -0.00001 -0.00007 0.00008 -0.00004 0.00004 0.00000 -0.00001 0.00004 -0.00003 0.00004 -0.00008 0.00004 0.00015 0.00005 0.00014 0.00025 0.00015 -0.00094 -0.00083 -0.00093 -0.00028 -0.00020 0.00076 0.00084 -0.00023 -0.00009 -0.00018 -0.00003 0.00025 0.00017 0.00020 0.00012 -0.00033 -0.00020 -0.00021 -0.00020 -0.00007 -0.00008 -0.00040 -0.00027 -0.00029 0.00201 0.00220 0.00195 0.00214 0.00217 0.00236 0.00011 -0.00003 0.00020 0.00005 -0.00014 -0.00028 0.00039 0.00037 0.00039 0.00013 0.00011 0.00014 0.00032 0.00030 0.00033 -0.00007 -0.00021 -0.00026 -0.00040 0.00004 0.00013 0.00022 0.00031 0.00011 0.00002 0.00025 0.00016 -0.00002 0.00001 -0.00012 -0.00009 0.00000 0.00009 0.00009 0.00018 -0.00004 -0.00013 -0.00007 -0.00017 -0.00005 0.00000 0.00013 -0.00001 -0.00009 0.00000 -0.00001 0.00005 -0.00003 -0.00002 0.00035 -0.00008 0.00001 -0.00010 -0.00008 0.00003 -0.00003 0.00005 0.00001 -0.00003 -0.00004 -0.00001 0.00002 0.00000 -0.00002 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00005 -0.00008 -0.00011 0.00001 0.00004 -0.00005 -0.00014 -0.00010 0.00001 0.00009 -0.00009 0.00023 -0.00012 -0.00004 0.00005 -0.00001 0.00012 0.00001 -0.00014 0.00015 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00009 -0.00006 0.00008 -0.00001 -0.00004 -0.00006 0.00003 -0.00010 0.00008 -0.00002 0.00005 -0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00011 -0.00010 -0.00003 -0.00001 0.00004 0.00049 0.00043 0.00090 0.00098 0.00075 -0.00053 -0.00045 -0.00068 0.00011 -0.00082 0.00148 0.00056 -0.00040 -0.00008 -0.00052 -0.00020 -0.00035 0.00053 -0.00024 0.00065 -0.00070 -0.00057 -0.00059 -0.00088 -0.00075 -0.00077 -0.00059 -0.00046 -0.00048 0.00050 0.00005 0.00070 0.00025 0.00059 0.00014 -0.00006 -0.00038 -0.00024 -0.00056 -0.00004 -0.00036 0.00029 0.00030 0.00023 0.00014 0.00015 0.00009 0.00022 0.00023 0.00017 -0.00026 0.00002 0.00019 0.00047 0.00029 0.00017 -0.00015 -0.00027 -0.00005 -0.00002 -0.00034 -0.00030 -0.00002 0.00001 0.00010 0.00013 -0.00018 -0.00012 -0.00021 -0.00015 0.00021 0.00015 0.00018 0.00012 -0.00002 0.00005 0.00017 0.00002 -0.00019 -0.00005 0.00000 0.00008 -0.00003 -0.00002 0.00049 -0.00014 -0.00010 -0.00011 -0.00008 0.00002 -0.00002 0.00006 0.00001 -0.00003 -0.00005 -0.00002 0.00001 -0.00005 0.00000 -0.00007 -0.00003 0.00001 -0.00001 -0.00004 0.00002 -0.00011 -0.00015 -0.00006 0.00001 0.00005 -0.00007 0.00010 0.00006 -0.00015 -0.00013 0.00022 -0.00018 -0.00023 0.00007 0.00002 0.00023 0.00009 0.00002 -0.00001 -0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00005 0.00002 0.00001 -0.00003 0.00004 -0.00017 0.00013 -0.00003 -0.00002 0.00005 -0.00007 0.00004 0.00002 -0.00002 0.00015 -0.00013 0.00001 -0.00009 0.00008 0.00063 0.00048 0.00104 0.00123 0.00090 -0.00147 -0.00128 -0.00161 -0.00017 -0.00102 0.00224 0.00140 -0.00063 -0.00016 -0.00069 -0.00023 -0.00010 0.00071 -0.00004 0.00077 -0.00102 -0.00077 -0.00080 -0.00108 -0.00083 -0.00085 -0.00099 -0.00074 -0.00077 0.00251 0.00225 0.00265 0.00239 0.00276 0.00250 0.00005 -0.00041 -0.00005 -0.00050 -0.00018 -0.00064 0.00067 0.00067 0.00063 0.00027 0.00026 0.00022 0.00054 0.00053 0.00049 -0.00033 -0.00019 -0.00007 0.00007 0.00032 0.00030 0.00007 0.00005 0.00005 0.00000 -0.00009 -0.00014 -0.00004 0.00002 -0.00002 0.00004 -0.00018 -0.00002 -0.00013 0.00003 0.00017 0.00002 0.00010 -0.00004 2.36693 2.36814 2.65402 1.86971 2.79008 2.62258 1.92334 2.63743 2.70761 1.92806 2.95379 2.91392 2.96107 2.91324 2.08763 2.09213 2.67216 2.68622 2.08655 2.09128 2.08689 2.66918 2.06850 2.65738 2.06870 2.67256 2.07459 2.67363 2.06688 1.93808 1.99693 2.16703 2.11412 1.97744 2.17622 2.12888 1.94602 1.97284 1.76112 1.96133 1.89911 1.91172 1.98152 1.88151 1.88671 1.92484 1.92266 1.86215 2.12500 2.08950 2.06860 2.22035 2.20895 1.85378 2.24950 2.19938 1.83426 1.94306 1.95306 1.92305 1.88941 1.88453 1.86781 2.11207 2.09295 2.07805 2.11260 2.09232 2.07780 2.08754 2.09241 2.10322 2.08879 2.11801 2.07635 2.14849 2.03812 2.09656 -0.01314 3.12267 -2.03500 2.01870 -0.02102 0.99893 -1.23055 3.01291 3.12655 -0.00602 0.08902 -3.04355 3.07785 -0.04886 -0.02576 3.13071 -3.09711 0.03580 0.00766 3.14057 -1.15343 2.99208 0.98523 1.08224 -1.05544 -3.06229 -3.08070 1.06481 -0.94205 0.01919 -3.10829 -2.20226 0.95344 1.96790 -1.15959 -3.08651 0.04034 -1.03782 2.08903 1.11244 -2.04390 -1.01068 1.10629 -3.10105 1.10286 -3.06335 -0.98751 -3.12935 -1.01238 1.06346 3.13516 -0.02234 -0.02038 3.10530 -3.13804 0.03651 0.01720 -3.09143 0.00776 -3.13970 -3.11806 0.01767 -0.00139 -3.13405 3.10751 -0.02514 -3.13905 0.00852 0.00845 -3.12717 3.13555 -0.01164 -0.01476 3.12123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000015 0.006369 0.001825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.067679e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 11 11 11 12 12 13 13 14 14 15 15 9 10 16 28 6 10 19 9 10 20 7 8 9 11 17 18 12 13 21 22 23 14 24 15 25 16 26 16 27 1.2525 1.2531 1.4044 0.9894 1.4765 1.3878 1.0178 1.3956 1.4328 1.0203 1.5628 1.5421 1.567 1.5417 1.1048 1.1071 1.4141 1.4215 1.1041 1.1067 1.1044 1.4125 1.0946 1.4063 1.0947 1.4143 1.0978 1.4148 1.0938 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 6 6 10 9 9 10 4 4 4 7 7 8 6 6 6 11 11 17 6 6 12 1 1 5 2 2 4 7 7 7 21 21 22 8 8 14 8 8 15 12 12 16 13 13 16 3 3 14 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 10 19 19 10 20 20 7 8 9 8 9 9 11 17 18 17 18 18 12 13 13 5 6 6 4 5 5 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 16 27 27 14 15 15 111.0462 114.4146 124.1678 121.1386 113.3024 124.6875 121.9731 111.5029 113.0296 100.9017 112.3849 108.818 109.521 113.5431 107.8159 108.0967 110.2836 110.1471 106.6882 121.7526 119.7201 118.5223 127.2189 126.5603 106.2152 128.887 126.015 105.0955 111.3294 111.9051 110.1794 108.2537 107.975 107.0193 121.0105 119.9274 119.0558 121.0449 119.8827 119.046 119.6111 119.8836 120.5045 119.68 121.3447 118.9734 123.0991 116.7806 120.1195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 28 28 10 10 10 19 19 19 6 6 19 19 10 10 20 20 9 9 20 20 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 13 13 6 6 12 12 8 8 24 24 8 8 25 25 12 12 26 26 13 13 27 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 6 6 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 14 15 7 8 9 7 8 9 2 5 2 5 1 6 1 6 2 4 2 4 11 17 18 11 17 18 11 17 18 12 13 12 13 12 13 1 5 1 5 1 5 21 22 23 21 22 23 21 22 23 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 3 15 3 15 3 14 3 -0.7893 178.888 -116.6561 115.5929 -1.2556 57.3187 -70.4322 172.7193 179.1484 -0.2865 4.9721 -174.4628 176.3838 -2.7903 -1.436 179.3899 -177.4457 2.0105 0.4411 179.8973 -66.0278 171.4779 56.4953 62.0694 -60.4249 -175.4075 -176.4544 61.0513 -53.9314 0.9559 -178.2206 -126.3323 54.4913 112.5939 -66.5826 -176.8469 2.3343 -59.4599 119.7213 63.7484 -117.0704 -57.9465 63.3477 -177.7131 63.1737 -175.5321 -56.5929 -179.3298 -58.0355 60.9037 179.6505 -1.2693 -1.1635 177.9167 -179.8152 2.0743 0.9818 -177.1287 0.4414 -179.8914 -178.6467 1.0205 -0.0772 -179.5689 178.0488 -1.4429 -179.8437 0.4893 0.4912 -179.1757 179.6443 -0.6682 -0.8518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:28O1O1ONNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s1s5s6;s2s4s5;s7;s8;s8;s12;s13;s3s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.585040 0.000000 6.512546 8.152801 0.000000 3.477106 2.338518 6.348577 0.000000 2.319589 2.325474 7.280850 2.225589 0.000000 2.451577 3.558734 5.673949 1.456260 2.369325 0.000000 3.056400 4.440418 6.503832 2.434750 3.339936 1.533981 0.000000 3.075152 4.558164 4.151773 2.458440 3.465291 1.522176 2.598274 0.000000 1.224093 3.453938 6.405269 2.284915 1.374845 1.536356 2.475178 2.532531 0.000000 3.452319 1.223350 7.277569 1.395615 1.376120 2.381938 3.361843 3.469727 2.274057 0.000000 4.511183 5.087727 6.501443 2.977704 4.558915 2.524965 1.518778 3.112279 3.842812 4.190138 0.000000 4.020040 4.504793 3.658286 2.789486 3.903100 2.528254 3.811882 1.395354 3.359489 3.652135 4.110682 0.000000 3.454915 5.893043 3.658848 3.731907 4.546762 2.527405 3.004076 1.395217 3.358895 4.754297 3.395330 2.415868 0.000000 5.033492 5.809275 2.386449 4.170671 5.207029 3.812112 4.957355 2.416791 4.584568 5.019024 5.093678 1.394800 2.789686 0.000000 4.594882 6.941457 2.387240 4.851880 5.705565 3.811575 4.366801 2.416724 4.584241 5.870004 4.535952 2.789660 1.394847 2.416003 0.000000 5.273830 6.906065 1.361062 5.027416 5.981119 4.312888 5.181287 2.790711 5.087612 5.979199 5.271156 2.415908 2.416072 1.394815 1.395025 0.000000 2.890961 5.357910 6.473264 3.395694 3.890817 2.190567 1.096117 2.904239 2.767244 4.216733 2.150944 4.270023 2.826528 5.251560 4.163476 5.208727 0.000000 3.263365 4.168110 7.554284 2.649268 3.182747 2.174016 1.098987 3.528346 2.645836 3.219407 2.133529 4.642502 4.055817 5.885969 5.435180 6.216122 1.745228 0.000000 4.443992 2.674194 6.392836 1.015668 3.194896 2.191840 2.886265 2.856349 3.277831 2.124790 2.897619 2.949975 4.088158 4.218343 5.079868 5.132863 3.920644 3.150866 0.000000 2.673712 2.683016 8.014666 3.201301 1.013436 3.348228 4.231638 4.372005 2.117880 2.118920 5.513334 4.741495 5.387405 5.978676 6.502996 6.756424 4.676338 3.950758 4.133221 0.000000 4.825095 5.687222 5.625546 3.418484 5.102545 2.815043 2.186338 2.823163 4.247481 4.752105 1.093334 3.737717 2.833202 4.475073 3.752506 4.481336 2.544969 3.069086 3.253203 6.088284 0.000000 5.042571 4.575592 6.892115 2.688892 4.569633 2.809961 2.178731 3.493143 4.158226 3.886976 1.094186 4.199245 4.091161 5.253039 5.166927 5.668069 3.074536 2.491632 2.297501 5.529112 1.773526 0.000000 5.150553 5.907580 7.325608 3.952418 5.348186 3.470597 2.148804 4.110079 4.618230 5.053390 1.095584 5.177175 4.176643 6.103921 5.281795 6.148671 2.450213 2.447405 3.876867 6.242664 1.760911 1.760687 0.000000 4.320497 3.726071 4.512458 2.466318 3.596765 2.767652 4.162239 2.178623 3.454853 3.092037 4.476797 1.085801 3.415072 2.128163 3.874721 3.383242 4.811753 4.804526 2.545068 4.384007 4.292866 4.322218 5.571632 0.000000 3.321276 6.302726 4.516608 4.131521 4.757496 2.759286 2.720434 2.173843 3.446126 5.111806 3.221096 3.411902 1.085016 3.874132 2.131794 3.385467 2.174376 3.724133 4.562649 5.557546 2.783197 4.128155 3.770191 4.335417 0.000000 5.889781 6.117819 2.640810 4.781866 5.806210 4.674528 5.897816 3.396879 5.379077 5.503302 5.977524 2.147270 3.876400 1.086774 3.405464 2.161874 6.275077 6.771779 4.726763 6.514026 5.375563 5.998043 7.010568 2.430456 4.960878 0.000000 5.215076 7.951399 2.635565 5.819511 6.592544 4.677491 5.001070 3.399206 5.382340 6.845336 5.118250 3.876244 2.151192 3.402809 1.086601 2.158006 4.599131 6.067554 6.055213 7.359059 4.280832 5.867080 5.701474 4.961283 2.442716 4.307638 0.000000 6.983880 8.166191 0.972631 6.543230 7.503392 6.059183 7.024620 4.560458 6.775444 7.401987 7.002651 3.778966 4.327985 2.390543 3.188332 1.912151 7.113070 8.040311 6.523015 8.210778 6.161069 7.264394 7.891130 4.450430 5.275186 2.216830 3.579330 0.000000 0.9191445 0.3457672 0.3215028 -10.04148 -10.02327 -9.97544 -9.97391 -9.92186 -9.91682 -9.91509 -9.91418 -9.91291 -9.90957 -9.89341 -1.01187 -1.00296 -0.98333 -0.91738 -0.85066 -0.79757 -0.74021 -0.69926 -0.69337 -0.65763 -0.61323 -0.59275 -0.58749 -0.56506 -0.54643 -0.51424 -0.48548 -0.47484 -0.46560 -0.44714 -0.43100 -0.41882 -0.40571 -0.39728 -0.38926 -0.38224 -0.37760 -0.37071 -0.36698 -0.35018 -0.34229 -0.33245 -0.32235 -0.31439 -0.30681 -0.30364 -0.25821 -0.24594 -0.24218 -0.23095 -0.22147 -0.20499 -0.05795 -0.04951 -0.03328 0.01501 0.02895 0.04454 0.06428 0.07506 0.09107 0.09862 0.10308 0.10834 0.13511 0.13558 0.13804 0.14603 0.15190 0.16329 0.17082 0.17124 0.18374 0.19016 0.20223 0.20661 0.21392 0.21965 0.23728 0.23884 0.25068 0.26244 0.27260 0.27829 0.29112 0.29318 0.30516 0.31561 0.31668 0.32709 0.32960 0.34013 0.34941 0.35932 0.36729 0.37420 0.38434 0.39659 0.40090 0.41021 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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 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 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 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 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 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 1.13247 0.85919 0.97426 0.83833 1.18243 1.10539 1.11170 0.39020 0.35889 0.23534 1.13245 0.85926 0.97247 0.82517 1.10041 1.06037 1.24977 0.31788 0.30658 0.39199 1.13224 0.85949 0.94755 0.88147 1.09021 1.10266 1.29216 0.31784 0.28537 0.49732 1.15907 0.83117 0.80967 0.76090 1.05834 1.09349 0.98814 0.26596 0.31003 0.20080 1.15908 0.83109 0.83431 0.67785 1.06970 1.09096 1.00534 0.26141 0.29446 0.13427 1.17431 0.81377 0.73278 0.56678 0.89039 0.87755 0.82846 -0.00493 0.01395 -0.03439 1.17425 0.81415 0.72588 0.62661 0.92894 0.85695 0.89760 0.20710 0.09495 0.11027 1.17429 0.81387 0.74830 0.41040 0.88219 0.91537 0.83018 -0.19109 -0.22746 0.16847 1.17447 0.81390 0.79184 0.22345 0.81278 0.78806 0.91582 0.11360 0.11389 0.11943 1.17438 0.81435 0.79109 0.09289 0.84796 0.83702 0.85805 0.13763 0.12052 0.19520 1.17418 0.81433 0.72376 0.68403 0.93241 0.92551 0.87646 0.21860 0.23379 0.13287 1.17434 0.81397 0.75055 0.54441 0.93424 0.91853 0.78444 0.10696 0.13095 0.23738 1.17434 0.81398 0.75226 0.54505 0.92518 0.93153 0.78000 0.03160 0.19877 0.21526 1.17427 0.81408 0.74374 0.53622 0.92592 0.90971 0.82548 0.10316 0.15222 0.25307 1.17429 0.81408 0.74788 0.53622 0.94038 0.90369 0.80795 0.11909 0.10527 0.23430 1.17439 0.81400 0.77979 0.27207 0.78531 0.95138 0.82845 -0.00197 -0.07447 0.15264 0.51652 0.24836 0.51569 0.25152 0.48858 0.18464 0.48310 0.16168 0.51454 0.23801 0.51648 0.27432 0.51396 0.25427 0.51798 0.21787 0.52015 0.23287 0.51873 0.25701 0.51484 0.22990 0.49328 0.15030 1.7756 -0.2052 1.9922 2.6765 -99.8461 -86.7059 -98.6695 14.2068 7.5557 -4.2562 -4.7723 8.3679 -3.5956 14.2068 7.5557 -4.2562 21.6657 4.8904 12.6153 45.9457 10.1582 -27.3437 -4.1915 14.9852 -7.7643 32.8122 -3293.8665 -936.7561 -682.2906 253.9300 202.4927 78.5511 15.2196 -11.0091 -8.1844 -614.0332 -614.0559 -273.6722 -24.0209 36.8910 -24.5631 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 0 208.12929999999994 AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:28O1O1ONNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s1s5s6;s2s4s5;s7;s8;s8;s12;s13;s3s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715020 0.000000 6.589094 8.345412 0.000000 3.570377 2.383290 6.537999 0.000000 2.373035 2.394753 7.314261 2.239374 0.000000 2.522408 3.624526 5.784082 1.476546 2.371621 0.000000 3.102341 4.619334 6.517173 2.512818 3.464886 1.562817 0.000000 3.135394 4.628514 4.242820 2.517856 3.433917 1.542054 2.579898 0.000000 1.252537 3.560081 6.467547 2.347509 1.395623 1.566986 2.545133 2.539340 0.000000 3.570026 1.253137 7.409398 1.387837 1.432819 2.408381 3.498620 3.493030 2.362798 0.000000 4.587242 5.326456 6.521413 3.115229 4.719763 2.596913 1.541679 3.129348 3.947961 4.368321 0.000000 4.336636 4.696497 3.751109 2.868188 4.096487 2.583123 3.727617 1.414056 3.589804 3.802593 3.901461 0.000000 3.192720 5.911828 3.695526 3.834184 4.337188 2.563558 3.101024 1.421450 3.151340 4.719681 3.681393 2.437137 0.000000 5.308232 5.999806 2.478247 4.279847 5.357896 3.883486 4.892516 2.460218 4.772217 5.160523 4.918803 1.412479 2.820873 0.000000 4.411610 6.992671 2.400922 4.978844 5.539416 3.866127 4.427321 2.461662 4.444173 5.868046 4.743413 2.822207 1.406251 2.451564 0.000000 5.337748 7.030913 1.404353 5.156520 5.971887 4.381753 5.172202 2.839884 5.118261 6.051714 5.271197 2.443251 2.439174 1.414299 1.414821 0.000000 2.843699 5.496038 6.353276 3.437310 3.950818 2.172423 1.104769 2.801696 2.754310 4.308811 2.185904 4.130990 2.782935 5.106695 4.083509 5.083192 0.000000 3.265300 4.380567 7.582994 2.718638 3.341142 2.177827 1.107098 3.514487 2.699622 3.385821 2.185905 4.612639 4.100147 5.867591 5.467258 6.220780 1.774438 0.000000 4.534835 2.704043 6.725661 1.017790 3.209881 2.214521 2.893219 2.992098 3.338287 2.103057 2.977443 3.037108 4.346796 4.384662 5.377587 5.390804 3.924446 3.119773 0.000000 2.738573 2.713984 8.028535 3.211551 1.020300 3.364379 4.378662 4.346038 2.146980 2.154578 5.692689 4.970460 5.134216 6.158437 6.286035 6.733785 4.767178 4.137224 4.140503 0.000000 4.880893 5.842880 5.591369 3.502215 5.181507 2.852845 2.198688 2.794440 4.305000 4.849261 1.104149 3.393175 3.182021 4.170352 3.999235 4.425298 2.565400 3.111233 3.330142 6.182256 0.000000 5.159948 4.855864 7.018170 2.861425 4.770873 2.904715 2.207829 3.569983 4.303102 4.099864 1.106670 4.043417 4.425214 5.148718 5.453603 5.758711 3.116680 2.541823 2.401555 5.744007 1.791463 0.000000 5.204702 6.205257 7.274310 4.112269 5.549171 3.547072 2.184267 4.111744 4.728063 5.278308 1.104360 4.955142 4.430759 5.887218 5.449164 6.096508 2.506272 2.532817 3.968605 6.471523 1.786438 1.777574 0.000000 4.778561 3.991362 4.638971 2.479816 3.956767 2.795391 4.014674 2.177640 3.810627 3.318285 4.110263 1.094597 3.433879 2.166794 3.916522 3.429978 4.652874 4.731696 2.442459 4.815757 3.775519 3.957036 5.207084 0.000000 2.722486 6.232209 4.560892 4.202992 4.381102 2.759367 2.914831 2.183910 3.031913 4.988246 3.736901 3.432303 1.094710 3.915063 2.161194 3.426204 2.245040 3.797981 4.816542 5.102331 3.440265 4.633399 4.289833 4.344402 0.000000 6.278756 6.372490 2.748177 4.896494 6.064375 4.760354 5.813403 3.450705 5.658260 5.705119 5.713619 2.178433 3.918678 1.097842 3.449334 2.186731 6.124403 6.749543 4.859397 6.828356 4.954139 5.788400 6.695484 2.491134 5.012774 0.000000 4.908829 7.978383 2.594495 5.965433 6.358826 4.747676 5.125705 3.459128 5.175570 6.821942 5.458882 3.915746 2.184951 3.434869 1.093750 2.167303 4.581378 6.142115 6.398347 7.043035 4.708853 6.277755 6.017942 5.009888 2.506915 4.343148 0.000000 7.236901 8.484631 0.989398 6.810586 7.697920 6.247992 7.078144 4.720200 6.989781 7.655964 6.994229 3.945799 4.421384 2.545499 3.244457 1.987231 7.039332 8.129740 6.905597 8.408683 6.054731 7.360873 7.800943 4.661876 5.371083 2.393201 3.567207 0.000000 0.8764130 0.3319780 0.3172920 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= 182 182 182 182 182 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 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= 7260 NPrTT= 37500 LenC2= 6713 LenP2D= 22840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.33D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.229087922700 -760.072713999624 0.156373923076 -760.495641725898 -0.422927726274 -760.587714260901 -0.092072535002 -760.610498860196 -0.022784599295 -760.617752043934 -0.007253183738 -760.618257037145 -0.000504993211 -760.618281191898 -0.000024154753 -760.618288476013 -0.000007284116 -760.618227659722 0.000060816291 -760.618227571747 0.000000087975 -760.618227958518 -0.000000386771 -760.618228004522 -0.000000046004 -760.618228033146 -0.000000028624 -760.618228034277 -0.000000001132 -760.618228034360 -0.000000000083 -760.618228034361 -0.000000000001 -760.618228034369 -0.000000000008 -760.618228034 18 7.581584522879e+02 -3.984304381186e+03 1.361615703322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 983040000 MDV= 838068909 LenX= 838068909 LenY= 838034612 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.98555395e-01 -8.07437313e-02 7.83779152e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009252248 -0.018319868 -0.039935022 -0.033252779 0.032977697 0.019018791 0.029141466 -0.009181317 -0.005957337 -0.006945142 0.007489690 0.002076723 -0.001931172 -0.003448780 -0.019543398 -0.008017952 0.007493317 0.004523369 0.003706727 -0.011246611 0.000981241 -0.019972043 -0.010348443 0.001383126 0.007963406 -0.000700457 0.002958105 0.019934149 -0.009822115 0.028581506 0.001704072 -0.008499851 0.006460737 0.003170662 0.010399655 0.001526305 0.008397766 -0.003578785 -0.004041037 -0.007925166 0.007164587 0.003010425 0.006594842 -0.012705908 -0.005446658 -0.012302548 -0.000840892 0.001145983 0.003814182 -0.000641406 -0.006261351 -0.005438192 0.003940229 -0.002613161 -0.002779098 0.001640834 0.000849275 -0.003489815 0.002672327 -0.002215310 0.006769644 0.001582755 0.000090615 -0.003093188 0.003844692 0.005350424 -0.001447231 -0.005792079 0.002823244 -0.006844126 0.000885926 0.001605431 -0.003792217 -0.004567832 -0.001190933 0.003275366 0.007236892 0.002127635 0.005609274 -0.001547181 -0.001231857 0.007896868 0.013912921 0.003923128 0.039935022 0.010809750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -760.633748136799 -760.634516649207 -0.000768512409 -760.634511622213 0.000005026995 -760.634519912693 -0.000008290481 -760.634591120771 -0.000071208077 -760.634589794895 0.000001325876 -760.634591608628 -0.000001813733 -760.634591586391 0.000000022236 -760.634591649928 -0.000000063536 -760.634591652893 -0.000000002965 -760.634591653020 -0.000000000127 -760.634591653048 -0.000000000029 -760.634591653030 0.000000000019 -760.634591653 13 7.570559431413e+02 -3.947873706716e+03 1.344125184881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 983040000 MDV= 838068909 LenX= 838068909 LenY= 838034612 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.802592 -18.767299 -18.755524 -14.058303 -14.044152 -10.049807 -10.030409 -9.985006 -9.979382 -9.928194 -9.922169 -9.921360 -9.919464 -9.917025 -9.913858 -9.901099 -0.995531 -0.980477 -0.970182 -0.907561 -0.842043 -0.790180 -0.738676 -0.692549 -0.688591 -0.654389 -0.607775 -0.587030 -0.581189 -0.561285 -0.542900 -0.505257 -0.481314 -0.468917 -0.460226 -0.436843 -0.424928 -0.414249 -0.402168 -0.394283 -0.388894 -0.381815 -0.374758 -0.366948 -0.361838 -0.350026 -0.338541 -0.334525 -0.322934 -0.314717 -0.304778 -0.298575 -0.256956 -0.248141 -0.239653 -0.237061 -0.225687 -0.205580 -0.067392 -0.051569 -0.036805 0.000726 0.023126 0.035868 0.061023 0.077173 0.084465 0.092535 0.094749 0.100112 0.128060 0.130562 0.134244 0.142573 0.144610 0.149320 0.159070 0.162438 0.165757 0.185278 0.194195 0.198935 0.203857 0.212627 0.226127 0.229927 0.237666 0.252064 0.254781 0.274824 0.284791 0.288329 0.298536 0.306264 0.309100 0.323897 0.325082 0.340255 0.342356 0.346959 0.361723 0.365132 0.372145 0.380305 0.390711 0.400594 0.405451 0.419201 0.435817 0.442273 0.455108 0.460408 0.467206 0.475611 0.482326 0.485110 0.507029 0.529978 0.534565 0.556718 0.565376 0.570943 0.605710 0.611066 0.637374 0.645740 0.665053 0.684985 0.698649 0.701545 0.714893 0.734729 0.770285 0.782404 0.789302 0.798993 0.809811 0.835863 0.859670 0.868563 0.879260 0.890560 0.904455 0.914816 0.936857 0.964317 0.972981 0.986717 1.011330 1.038261 1.049497 1.068461 1.082226 1.093633 1.105789 1.134568 1.177806 1.187018 1.224298 1.256497 1.328489 1.343418 1.433793 1.474128 1.512723 1.632325 1.708624 1.716498 22.275654 22.378400 22.446388 22.535143 22.556975 22.566523 22.624036 22.644839 22.677751 22.699782 22.771789 31.442219 31.511260 41.509369 41.524168 41.543654 29.116885 29.117047 29.117708 22.043406 22.044554 15.959155 15.956185 15.958150 15.957319 15.954519 15.954760 15.954728 15.957446 15.954482 15.954363 15.957160 2.232207 2.583288 2.629891 2.272240 2.037691 1.581334 1.610706 1.609866 1.592510 1.710012 1.613766 1.726549 1.517340 1.501126 1.648405 1.343851 1.629681 1.653506 1.402225 1.281641 1.494505 1.177879 1.360591 1.448749 1.311973 2.018811 2.339517 1.338307 1.562855 1.661861 1.518965 1.502535 1.435204 1.212838 1.744203 1.540991 2.137490 2.259500 1.212963 2.001733 2.365205 1.745594 2.166718 1.379725 1.776243 2.328412 1.466502 1.451398 1.429269 1.372494 1.751501 1.719037 1.324830 1.228901 1.689623 1.341834 1.317109 1.338529 1.719135 1.801066 1.355340 1.469301 1.334001 1.382612 1.816660 1.417248 1.556790 1.290519 1.821573 1.376372 1.453190 1.865948 1.495510 1.610065 1.440811 1.585825 1.411104 1.497225 1.526931 1.848965 1.429146 2.089120 1.457460 2.208645 1.819034 2.254634 2.249481 2.028064 1.883843 2.210878 1.735909 2.041330 2.104711 2.212100 2.003798 1.920982 2.248082 2.037423 3.016792 2.902607 1.983806 2.369615 2.148375 1.987489 2.010029 2.145356 2.498471 3.130955 2.539699 2.032194 2.446351 2.549584 2.601864 2.427230 2.371784 2.266836 2.580188 2.707266 2.570024 2.640723 2.739383 2.848984 2.890534 2.628872 2.984075 2.814840 2.959365 2.725765 2.933614 2.913178 2.887435 2.986647 2.806293 2.820063 2.977506 2.791622 2.673459 2.792742 2.639503 2.683824 2.917631 2.763205 2.768684 2.811085 2.827350 2.848387 3.269321 3.723706 3.632179 5.112000 5.190794 5.047788 57.408408 57.396630 57.401385 57.405572 57.409978 57.407310 57.402863 57.381726 57.396880 57.398934 57.383229 80.072964 80.075892 105.845614 105.846581 105.842252 7.570559431413D+02 PT2161.200S 2017-09-23T08:59:18.000+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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.188193 -0.216350 -0.406291 -0.477563 -0.358472 0.141329 -0.436687 0.475465 0.132762 0.130888 -0.715941 -0.395775 -0.367958 -0.437873 -0.383150 0.318418 0.235120 0.232787 0.326785 0.355213 0.247444 0.209202 0.231772 0.264154 0.246980 0.224253 0.255257 0.356423 0.00000 -10.04981 -10.03041 -9.98501 -9.97938 -9.92819 -9.92217 -9.92136 -9.91946 -9.91702 -9.91386 -9.90110 -0.99553 -0.98048 -0.97018 -0.90756 -0.84204 -0.79018 -0.73868 -0.69255 -0.68859 -0.65439 -0.60778 -0.58703 -0.58119 -0.56128 -0.54290 -0.50526 -0.48131 -0.46892 -0.46023 -0.43684 -0.42493 -0.41425 -0.40217 -0.39428 -0.38889 -0.38182 -0.37476 -0.36695 -0.36184 -0.35003 -0.33854 -0.33453 -0.32293 -0.31472 -0.30478 -0.29857 -0.25696 -0.24814 -0.23965 -0.23706 -0.22569 -0.20558 -0.06739 -0.05157 -0.03680 0.00073 0.02313 0.03587 0.06102 0.07717 0.08447 0.09253 0.09475 0.10011 0.12806 0.13056 0.13424 0.14257 0.14461 0.14932 0.15907 0.16244 0.16576 0.18528 0.19419 0.19894 0.20386 0.21263 0.22613 0.22993 0.23767 0.25206 0.25478 0.27482 0.28479 0.28833 0.29854 0.30626 0.30910 0.32390 0.32508 0.34025 0.34236 0.34696 0.36172 0.36513 0.37215 0.38031 0.39071 0.40059 0.40545 0.41920 0.43582 0.44227 0.45511 0.46041 0.46721 0.47561 0.48233 0.48511 0.50703 0.52998 0.53456 0.55672 0.56538 0.57094 0.60571 0.61107 0.63737 0.64574 0.66505 0.68499 0.69865 0.70155 0.71489 0.73473 0.77029 0.78240 0.78930 0.79899 0.80981 0.83586 0.85967 0.86856 0.87926 0.89056 0.90446 0.91482 0.93686 0.96432 0.97298 0.98672 1.01133 1.03826 1.04950 1.06846 1.08223 1.09363 1.10579 1.13457 1.17781 1.18702 1.22430 1.25650 1.32849 1.34342 1.43379 1.47413 1.51272 1.63232 1.70862 1.71650 22.27565 22.37840 22.44639 22.53514 22.55698 22.56652 22.62404 22.64484 22.67775 22.69978 22.77179 31.44222 31.51126 41.50937 41.52417 41.54365 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 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 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 1.13253 0.85914 0.97687 0.85521 1.15890 1.10100 1.11453 0.39217 0.35322 0.26925 1.13253 0.85918 0.97705 0.84123 1.07250 1.04478 1.26300 0.31756 0.30671 0.41489 1.13231 0.85944 0.94901 0.89879 1.04805 1.15014 1.25577 0.31186 0.35533 0.46852 1.15909 0.83118 0.81217 0.75649 1.06262 1.08267 0.98508 0.27412 0.29434 0.19341 1.15917 0.83108 0.83104 0.71454 1.06726 1.06548 0.98932 0.28801 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0.50967 0.25826 0.51489 0.23850 0.51329 0.23240 0.51302 0.26466 0.51079 0.23532 0.48434 0.15997 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.212824 -0.229433 -0.429217 -0.451181 -0.397230 0.089017 -0.385265 0.449165 0.164920 0.155719 -0.702642 -0.387376 -0.329833 -0.386491 -0.369701 0.284873 0.230729 0.222386 0.327595 0.349692 0.242706 0.199502 0.232063 0.246612 0.254311 0.222322 0.253894 0.355687 0.00000 7.51089952e-01 -1.25249814e-01 1.09606143e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9091 -0.3184 2.7859 3.3922 -99.5583 -91.6532 -94.8023 14.7989 6.9640 -2.8472 -4.2204 3.6848 0.5356 14.7989 6.9640 -2.8472 50.2206 2.2466 19.0314 45.6162 9.4069 -6.9352 -5.8857 20.5256 1.7628 35.4088 -3300.5776 -936.7664 -777.4636 311.7122 218.3576 82.7700 1.5876 -24.6813 -20.8957 -665.3033 -606.7614 -276.1324 3.5423 26.1874 -36.0884 0 -760.6345917 5.94E-9 3.287E-5 -3.1377292,2.7395399,0.3981894,11.0026434,5.1775411,-2.1168038 C01 [X(C11H12N2O3)] 0.75109 -0.1252498 1.0960614 @ -0.000014116 0.000013477 0.000053844 0.000012335 0.000016861 -0.000004091 0.000073033 0.000020892 -0.000029854 0.000055952 0.000029886 -0.000061566 -0.000012933 -0.000002003 -0.000017080 0.000049571 0.000129908 0.000010041 -0.000036798 -0.000117279 0.000050874 -0.000041587 -0.000002795 0.000030182 0.000016384 -0.000028569 -0.000047537 -0.000031952 -0.000057854 0.000046392 0.000004125 0.000005859 -0.000035051 0.000024729 0.000009435 -0.000025198 0.000016942 0.000012536 -0.000019954 0.000028173 -0.000001982 -0.000009116 -0.000016996 -0.000024854 -0.000010167 -0.000110399 -0.000011046 0.000025972 -0.000021933 0.000021613 0.000016460 -0.000003723 0.000000693 -0.000003232 -0.000015192 -0.000022583 0.000002079 0.000007649 0.000012297 0.000016566 0.000003963 -0.000000093 0.000005164 0.000003421 -0.000008788 -0.000007641 0.000007479 0.000018273 0.000005019 -0.000012679 -0.000015524 0.000005325 0.000010296 0.000004163 0.000002333 -0.000003570 -0.000009140 -0.000007888 0.000009258 0.000012319 0.000005459 -0.000001431 -0.000005703 0.000002667 208.12929999999994 AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:28O1O1ONNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s1s5s6;s2s4s5;s7;s8;s8;s12;s13;s3s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000173835 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:28O1O1ONNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s1s5s6;s2s4s5;s7;s8;s8;s12;s13;s3s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21904.inp" -scrdir="/scratch/" chk=000173835-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 000173835 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000155 0.000036 0.005394 0.002316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.757490e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1086.0579775288 184 432 184 58 58 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 0 208.12929999999994 AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:28O1O1ONNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s1s5s6;s2s4s5;s7;s8;s8;s12;s13;s3s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715020 0.000000 6.589094 8.345412 0.000000 3.570378 2.383289 6.538000 0.000000 2.373035 2.394753 7.314260 2.239373 0.000000 2.522408 3.624526 5.784081 1.476546 2.371621 0.000000 3.102341 4.619333 6.517173 2.512818 3.464885 1.562817 0.000000 3.135394 4.628514 4.242820 2.517857 3.433916 1.542054 2.579898 0.000000 1.252538 3.560081 6.467547 2.347509 1.395623 1.566986 2.545132 2.539340 0.000000 3.570026 1.253137 7.409398 1.387836 1.432819 2.408381 3.498619 3.493030 2.362798 0.000000 4.587242 5.326456 6.521413 3.115229 4.719763 2.596912 1.541679 3.129349 3.947960 4.368321 0.000000 4.336637 4.696497 3.751109 2.868189 4.096487 2.583123 3.727617 1.414055 3.589804 3.802593 3.901461 0.000000 3.192720 5.911827 3.695526 3.834184 4.337187 2.563558 3.101024 1.421450 3.151340 4.719681 3.681393 2.437136 0.000000 5.308232 5.999805 2.478248 4.279847 5.357896 3.883486 4.892515 2.460219 4.772217 5.160523 4.918802 1.412479 2.820873 0.000000 4.411610 6.992671 2.400922 4.978844 5.539416 3.866127 4.427321 2.461662 4.444173 5.868046 4.743413 2.822207 1.406251 2.451565 0.000000 5.337748 7.030913 1.404353 5.156520 5.971887 4.381753 5.172203 2.839884 5.118261 6.051714 5.271198 2.443251 2.439175 1.414300 1.414821 0.000000 2.843699 5.496038 6.353276 3.437311 3.950819 2.172423 1.104769 2.801697 2.754310 4.308811 2.185903 4.130990 2.782936 5.106695 4.083509 5.083193 0.000000 3.265300 4.380567 7.582994 2.718638 3.341142 2.177828 1.107098 3.514488 2.699622 3.385821 2.185905 4.612639 4.100147 5.867592 5.467259 6.220781 1.774438 0.000000 4.534835 2.704043 6.725661 1.017791 3.209881 2.214521 2.893219 2.992098 3.338287 2.103057 2.977443 3.037108 4.346796 4.384661 5.377587 5.390805 3.924447 3.119773 0.000000 2.738574 2.713984 8.028536 3.211551 1.020301 3.364379 4.378662 4.346038 2.146980 2.154578 5.692689 4.970460 5.134217 6.158438 6.286036 6.733785 4.767179 4.137224 4.140503 0.000000 4.880893 5.842880 5.591369 3.502216 5.181507 2.852844 2.198688 2.794441 4.305000 4.849261 1.104148 3.393174 3.182021 4.170352 3.999236 4.425298 2.565400 3.111233 3.330142 6.182256 0.000000 5.159948 4.855864 7.018169 2.861425 4.770874 2.904715 2.207829 3.569983 4.303102 4.099864 1.106671 4.043417 4.425214 5.148717 5.453603 5.758711 3.116680 2.541823 2.401555 5.744007 1.791463 0.000000 5.204702 6.205257 7.274311 4.112270 5.549171 3.547072 2.184267 4.111745 4.728063 5.278308 1.104360 4.955141 4.430760 5.887218 5.449165 6.096509 2.506272 2.532816 3.968606 6.471523 1.786439 1.777575 0.000000 4.778561 3.991362 4.638971 2.479817 3.956767 2.795391 4.014674 2.177640 3.810627 3.318285 4.110263 1.094597 3.433879 2.166793 3.916522 3.429978 4.652875 4.731696 2.442459 4.815758 3.775519 3.957036 5.207084 0.000000 2.722485 6.232209 4.560892 4.202992 4.381102 2.759366 2.914831 2.183910 3.031912 4.988245 3.736901 3.432303 1.094710 3.915063 2.161194 3.426204 2.245040 3.797981 4.816541 5.102330 3.440265 4.633398 4.289833 4.344401 0.000000 6.278756 6.372490 2.748177 4.896494 6.064375 4.760354 5.813402 3.450704 5.658260 5.705119 5.713619 2.178433 3.918678 1.097841 3.449334 2.186731 6.124404 6.749543 4.859396 6.828356 4.954139 5.788399 6.695484 2.491133 5.012773 0.000000 4.908829 7.978383 2.594494 5.965433 6.358826 4.747675 5.125705 3.459128 5.175570 6.821942 5.458881 3.915745 2.184951 3.434870 1.093750 2.167302 4.581378 6.142115 6.398346 7.043035 4.708853 6.277754 6.017943 5.009888 2.506915 4.343148 0.000000 7.236900 8.484630 0.989397 6.810586 7.697919 6.247992 7.078143 4.720199 6.989781 7.655964 6.994229 3.945799 4.421384 2.545499 3.244456 1.987230 7.039331 8.129740 6.905597 8.408683 6.054731 7.360872 7.800943 4.661875 5.371083 2.393201 3.567206 0.000000 C11H12N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:28O1O1ONNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s1s5s6;s2s4s5;s7;s8;s8;s12;s13;s3s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8764130 0.3319780 0.3172920 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= 7260 NPrTT= 37500 LenC2= 6713 LenP2D= 22840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.33D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.253596584640 -760.001454034629 0.252142550011 -760.496547655335 -0.495093620706 -760.601845988874 -0.105298333539 -760.626621878225 -0.024775889351 -760.633865877510 -0.007243999284 -760.634480802789 -0.000614925279 -760.634513350110 -0.000032547321 -760.634523029411 -0.000009679301 -760.634595057299 -0.000072027889 -760.634594330662 0.000000726637 -760.634595432118 -0.000001101457 -760.634595428688 0.000000003430 -760.634595478330 -0.000000049642 -760.634595480064 -0.000000001734 -760.634595480203 -0.000000000139 -760.634595480220 -0.000000000017 -760.634595480233 -0.000000000013 -760.634595480 18 7.570559245826e+02 -3.947873636087e+03 1.344125138496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. 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= 17020 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= 8.40D-15 1.15D-09 XBig12= 3.14D+02 9.28D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 8.48D+01 1.61D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 3.63D-01 5.74D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 2.74D-04 2.12D-03. 66 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 5.19D-08 2.17D-05. 10 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 4.21D-12 2.27D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 1.68D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.036 5.563 126.119 3.807 19.043 111.252 313.495 25.898 246.671 21.261 75.155 211.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1621.900S 2017-09-23T09:06:52.000+02:00 -18.80259 -18.76730 -18.75552 -14.05831 -14.04415 -10.04981 -10.03041 -9.98501 -9.97938 -9.92819 -9.92217 -9.92136 -9.91946 -9.91702 -9.91386 -9.90110 -0.99553 -0.98048 -0.97018 -0.90756 -0.84204 -0.79018 -0.73868 -0.69255 -0.68859 -0.65439 -0.60778 -0.58703 -0.58119 -0.56128 -0.54290 -0.50526 -0.48131 -0.46892 -0.46023 -0.43684 -0.42493 -0.41425 -0.40217 -0.39428 -0.38889 -0.38182 -0.37476 -0.36695 -0.36184 -0.35003 -0.33854 -0.33453 -0.32293 -0.31472 -0.30478 -0.29858 -0.25696 -0.24814 -0.23965 -0.23706 -0.22569 -0.20558 -0.06739 -0.05157 -0.03681 0.00073 0.02313 0.03587 0.06102 0.07717 0.08447 0.09253 0.09475 0.10011 0.12806 0.13056 0.13425 0.14257 0.14461 0.14932 0.15907 0.16244 0.16576 0.18527 0.19419 0.19893 0.20385 0.21263 0.22612 0.22993 0.23766 0.25206 0.25478 0.27482 0.28479 0.28833 0.29853 0.30626 0.30910 0.32390 0.32508 0.34026 0.34236 0.34696 0.36173 0.36513 0.37214 0.38031 0.39071 0.40059 0.40545 0.41920 0.43581 0.44227 0.45511 0.46042 0.46721 0.47561 0.48232 0.48511 0.50702 0.52998 0.53456 0.55672 0.56538 0.57094 0.60571 0.61107 0.63737 0.64573 0.66505 0.68499 0.69865 0.70155 0.71489 0.73473 0.77028 0.78241 0.78930 0.79899 0.80981 0.83587 0.85967 0.86856 0.87926 0.89056 0.90446 0.91482 0.93686 0.96432 0.97298 0.98672 1.01133 1.03826 1.04950 1.06846 1.08223 1.09363 1.10579 1.13457 1.17780 1.18702 1.22429 1.25649 1.32849 1.34342 1.43379 1.47413 1.51272 1.63232 1.70862 1.71650 22.27565 22.37840 22.44639 22.53514 22.55697 22.56652 22.62404 22.64484 22.67775 22.69978 22.77179 31.44222 31.51126 41.50937 41.52417 41.54365 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.212829 -0.229432 -0.429215 -0.451178 -0.397223 0.088995 -0.385268 0.449187 0.164947 0.155701 -0.702638 -0.387397 -0.329828 -0.386480 -0.369696 0.284868 0.230732 0.222387 0.327597 0.349691 0.242705 0.199500 0.232062 0.246605 0.254313 0.222315 0.253890 0.355688 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 O O O N N C C C C C C C C C C C -0.212829 -0.229432 -0.073527 -0.123582 -0.047531 0.088995 0.067851 0.449187 0.164947 0.155701 -0.028370 -0.140791 -0.075516 -0.164165 -0.115806 0.284868 0.00000 7.58290214e-01 1.32803808e-01 -1.09018863e+00 1.77035630e+02 5.56298234e+00 1.26119092e+02 3.80739695e+00 1.90430296e+01 1.11251640e+02 -10.6636 -2.5127 -0.0008 -0.0006 -0.0005 5.8293 35.4254 52.0033 69.5885 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 35.0119 51.9702 69.5770 97.3384 139.5426 161.1982 165.5947 185.7284 237.8307 285.4758 318.3542 322.3556 354.7668 362.0701 403.9438 405.6782 412.5773 478.6219 502.2555 524.4892 587.1416 607.4291 617.9323 634.3314 640.5405 682.1621 711.7862 723.1616 742.7312 779.8971 807.2086 809.4359 833.8076 900.0002 934.9071 958.9702 961.3227 975.9534 1003.2789 1015.8933 1078.4307 1093.4745 1103.5400 1143.3064 1147.3547 1184.1147 1200.5392 1209.0651 1252.4452 1283.9808 1305.5567 1311.7420 1316.2585 1334.3111 1357.8237 1388.8867 1396.1895 1421.9934 1463.8368 1478.7388 1484.3706 1502.7070 1594.2432 1625.7662 1679.0803 1721.1378 2981.3316 3000.7628 3055.3270 3077.0238 3091.3771 3116.1905 3150.3798 3154.9755 3175.1577 3582.0417 3586.3754 3607.3891 3.7438 7.5145 4.5777 3.1675 4.0301 5.1553 5.4122 1.8365 1.9533 6.4749 4.0687 4.0322 3.4102 1.2386 4.2265 4.6095 3.4037 1.2236 3.0394 3.0834 4.8202 9.1000 3.9727 6.1290 1.3715 4.3865 3.5146 5.6401 4.5086 1.4579 5.0810 1.3513 1.5590 2.7213 1.4255 1.7505 2.0020 2.8751 2.8594 2.1780 3.1999 1.9739 1.6610 1.5393 2.0047 1.1189 3.6934 2.9636 2.4984 1.4071 2.5556 1.6674 1.5474 1.8525 1.7265 5.1024 1.2238 3.2985 1.0750 1.0504 1.0482 2.6291 6.4933 6.4219 8.6423 9.4570 1.0374 1.0626 1.0980 1.0988 1.1005 1.0893 1.0887 1.0936 1.0965 1.0660 1.0802 1.0796 0.0027 0.0120 0.0131 0.0177 0.0462 0.0789 0.0874 0.0373 0.0651 0.3109 0.2430 0.2469 0.2529 0.0957 0.4063 0.4470 0.3414 0.1652 0.4517 0.4997 0.9790 1.9783 0.8937 1.4530 0.3315 1.2027 1.0491 1.7378 1.4654 0.5225 1.9506 0.5216 0.6386 1.2987 0.7341 0.9485 1.0901 1.6135 1.6957 1.3243 2.1927 1.3906 1.1918 1.1855 1.5549 0.9244 3.1363 2.5525 2.3090 1.3667 2.5665 1.6904 1.5796 1.9432 1.8754 5.7991 1.4056 3.9297 1.3572 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