Gaussian 09 GINC-KIMIK2132 CBGUSER 000084347 EM64L-G09RevD.01 14-Jun-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 200.1518999999999 0 1 AuxInfo=1/0/N:16,14,15,10,8,11,12,13,7,4,9,5,6,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2;s1s2s4;s4;s4;s3s7;s8;s9s10;s5;s5;s12;s13;s14s15;s7;s2;s8;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6855.inp" -scrdir="/scratch/" chk=000084347.chk nprocshared=8 mem=31GB #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 000084347 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 14 14 12 12 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 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 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 2 2 0 0 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 2 2 3 3 3 4 4 4 5 5 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 6 5 6 18 9 27 28 6 7 8 12 13 9 17 10 19 11 11 20 21 14 22 15 23 16 24 16 25 26 1.2416 1.4165 1.4017 1.0164 1.4107 1.0113 1.0114 1.4544 1.3948 1.3949 1.3844 1.3843 1.3949 1.0879 1.3949 1.086 1.3949 1.3949 1.0861 1.087 1.3948 1.0795 1.3948 1.0865 1.3949 1.0863 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 6 9 9 27 6 6 7 2 2 12 1 1 2 4 4 9 4 4 10 3 3 7 8 8 11 9 9 10 5 5 14 5 5 15 12 12 16 13 13 16 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 18 18 27 28 28 7 8 8 12 13 13 2 4 4 9 17 17 10 19 19 7 11 11 11 20 20 10 21 21 14 22 22 15 23 23 16 24 24 16 25 25 15 26 26 128.4978 113.3042 118.1493 120.0499 120.0205 119.9283 120.0312 119.9664 120.0023 119.2308 119.2469 121.5222 125.05 119.0563 115.8828 120.0016 120.4831 119.5147 119.9961 122.7109 117.2493 120.015 119.9848 120.0001 120.0016 120.0393 119.9567 119.9983 120.7058 119.2957 119.2355 125.2246 115.5399 119.2383 121.3725 119.3892 120.0092 120.0801 119.9107 120.007 120.0099 119.9831 119.9878 120.0044 120.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 18 18 5 5 18 18 27 27 28 28 7 7 8 8 6 6 8 8 6 6 7 7 2 2 13 13 2 2 12 12 4 4 17 17 4 4 19 19 3 3 7 7 8 8 20 20 5 5 22 22 5 5 23 23 12 12 24 24 13 13 25 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 6 6 6 6 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 12 13 12 13 1 4 1 4 7 11 7 11 1 2 1 2 9 17 9 17 10 19 10 19 14 22 14 22 15 23 15 23 3 11 3 11 11 20 11 20 10 21 10 21 9 21 9 21 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 26 0.0061 -179.957 177.3918 -2.5714 -0.0068 -178.7848 -177.2835 3.9385 0.2439 -179.8357 179.8294 -0.2503 28.141 -153.0034 -151.8009 27.0547 -179.9449 0.3529 -0.003 -179.7052 179.9449 2.4178 0.003 -177.5241 -179.9745 0.0311 -0.0122 179.9934 179.9734 -0.0409 0.0111 179.9968 179.9296 0.0092 -0.3653 179.7143 -0.0092 -179.4368 177.6505 -1.7771 -179.9358 -0.0617 -0.0154 179.8587 0.0154 -179.8605 179.4434 -0.4324 0.0068 -179.9995 -179.9983 -0.0046 -0.0046 179.996 -179.9907 0.0099 -0.0007 -179.9971 -179.9944 0.0092 -0.0004 179.996 179.999 -0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 148 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6409 LenP2D= 21420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.34D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00432 0.01476 0.01544 0.01551 0.01580 0.01663 0.01957 0.01985 0.02033 0.02122 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02159 0.02165 0.02173 0.02180 0.02199 0.02225 0.02249 0.02308 0.04788 0.12743 0.15624 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16013 0.16044 0.16216 0.21989 0.22000 0.22059 0.22726 0.23175 0.23497 0.24003 0.24543 0.25011 0.25598 0.30176 0.35006 0.35108 0.35181 0.35240 0.35257 0.35268 0.35291 0.35307 0.35441 0.37399 0.40985 0.41340 0.42358 0.42666 0.43170 0.43603 0.44801 0.45253 0.45714 0.45754 0.45950 0.46385 0.46472 0.46579 0.46781 0.47673 0.49048 0.50374 0.55901 0.85379 RFO step: Lambda=-1.10553048D-07. 1 2 0.00147828 0.00000092 0.00000054 0.00000021 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.40159 2.68813 2.64010 1.93210 2.63387 1.91949 1.91905 2.85228 2.66759 2.68768 2.68673 2.68827 2.68645 2.07127 2.66976 2.07129 2.69667 2.66101 2.07077 2.07283 2.66754 2.06185 2.66227 2.07536 2.67169 2.07100 2.67357 2.07050 2.06957 2.24916 2.01168 2.02157 2.10674 2.11150 2.06461 2.03430 2.15323 2.09540 2.15084 2.04523 2.08711 2.15244 2.12652 2.00405 2.11095 2.05929 2.11289 2.07821 2.12297 2.08013 2.10435 2.10818 2.07065 2.11390 2.08853 2.08068 2.09705 2.09047 2.09560 2.08143 2.08100 2.12074 2.10147 2.09085 2.09087 2.11746 2.07461 2.09112 2.09880 2.08641 2.09797 2.08010 2.10294 2.10015 0.02369 -3.12150 3.12074 -0.02445 0.06748 -3.09422 -3.02936 0.09212 -0.01657 3.12541 -3.13003 0.01195 0.37150 -2.75031 -2.74601 0.41536 -3.13743 -0.00649 -0.01907 3.11187 3.13308 0.05790 0.01637 -3.05880 3.13425 -0.01300 -0.00366 3.13227 -3.13634 0.00429 0.00179 -3.14076 -3.13610 0.00511 0.01647 -3.12550 0.00008 -3.12819 3.07691 -0.05136 -3.13062 -0.00219 0.01135 3.13978 -0.01403 3.14077 3.11430 -0.01409 0.00287 -3.14068 -3.13293 0.00670 0.00096 -3.14150 -3.13967 0.00105 -0.00014 3.14031 -3.13975 0.00069 -0.00179 3.14095 3.14068 0.00023 0.00009 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00009 0.00000 0.00000 -0.00003 0.00006 0.00006 0.00001 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00005 -0.00002 0.00008 -0.00006 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00004 -0.00004 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00006 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00007 0.00002 0.00007 0.00000 0.00002 0.00004 0.00001 0.00002 0.00003 0.00006 0.00002 0.00001 0.00002 0.00003 0.00003 -0.00010 0.00007 -0.00002 -0.00004 0.00006 -0.00016 0.00019 -0.00004 0.00011 -0.00012 0.00001 0.00008 -0.00003 -0.00004 0.00003 -0.00003 0.00000 0.00002 0.00011 -0.00012 -0.00003 0.00002 0.00002 0.00002 -0.00006 0.00004 -0.00005 0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00002 0.00003 -0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00024 0.00025 0.00019 0.00020 -0.00007 0.00014 -0.00002 0.00019 0.00000 -0.00001 0.00003 0.00002 -0.00110 -0.00131 -0.00086 -0.00106 0.00004 0.00010 -0.00020 -0.00014 -0.00001 -0.00013 0.00025 0.00013 0.00009 0.00016 0.00007 0.00014 -0.00007 -0.00004 -0.00006 -0.00003 0.00002 0.00003 -0.00004 -0.00003 -0.00013 -0.00008 0.00000 0.00004 0.00010 -0.00001 0.00009 -0.00002 -0.00004 0.00007 -0.00009 0.00002 -0.00003 -0.00004 -0.00010 -0.00011 0.00000 0.00001 -0.00003 -0.00002 -0.00003 0.00002 -0.00002 0.00003 0.00004 0.00000 0.00003 -0.00001 0.00008 0.00009 -0.00006 -0.00005 -0.00002 -0.00002 0.00000 0.00027 -0.00001 -0.00002 -0.00008 0.00011 0.00011 0.00001 -0.00007 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00009 0.00002 0.00002 0.00001 -0.00001 -0.00007 0.00005 0.00001 -0.00006 -0.00001 0.00008 -0.00009 0.00021 -0.00010 0.00017 -0.00009 -0.00008 -0.00012 0.00006 0.00006 0.00012 -0.00005 -0.00007 0.00000 -0.00001 0.00001 -0.00003 0.00009 -0.00006 0.00015 -0.00019 0.00004 -0.00010 0.00006 0.00005 0.00000 -0.00016 0.00016 0.00005 0.00002 -0.00007 0.00009 -0.00015 0.00006 0.00000 -0.00010 0.00011 -0.00006 -0.00001 0.00007 0.00002 -0.00015 0.00010 -0.00006 -0.00026 -0.00028 -0.00034 -0.00037 0.00039 0.00029 -0.00043 -0.00052 -0.00074 -0.00071 -0.00127 -0.00124 -0.00013 -0.00028 0.00039 0.00023 -0.00002 0.00003 -0.00057 -0.00052 -0.00011 -0.00028 0.00006 -0.00011 0.00016 -0.00006 0.00000 -0.00022 -0.00008 0.00001 0.00008 0.00017 0.00035 0.00017 0.00030 0.00013 -0.00014 0.00010 -0.00023 0.00001 0.00005 -0.00019 0.00022 -0.00002 -0.00002 -0.00017 0.00016 0.00001 -0.00010 -0.00014 0.00011 0.00007 -0.00009 -0.00016 0.00007 -0.00001 0.00014 0.00022 0.00019 0.00026 0.00014 0.00013 -0.00008 -0.00003 -0.00003 -0.00002 0.00000 0.00027 0.00003 0.00000 -0.00007 0.00012 0.00011 0.00004 -0.00007 0.00008 0.00004 0.00005 0.00004 0.00000 0.00005 0.00002 -0.00001 0.00004 -0.00003 0.00003 0.00004 0.00004 0.00001 -0.00004 -0.00004 0.00008 -0.00008 -0.00005 0.00015 -0.00025 0.00040 -0.00015 0.00028 -0.00021 -0.00007 -0.00004 0.00003 0.00001 0.00015 -0.00008 -0.00007 0.00002 0.00010 -0.00011 -0.00007 0.00011 -0.00004 0.00017 -0.00025 0.00008 -0.00015 0.00007 0.00008 -0.00001 -0.00013 0.00014 0.00006 0.00006 -0.00012 0.00010 -0.00017 0.00007 0.00000 -0.00013 0.00013 -0.00008 0.00002 0.00006 0.00026 0.00010 0.00029 0.00014 -0.00032 -0.00014 -0.00036 -0.00018 0.00038 0.00028 -0.00040 -0.00050 -0.00184 -0.00202 -0.00213 -0.00230 -0.00009 -0.00019 0.00019 0.00009 -0.00002 -0.00010 -0.00032 -0.00040 -0.00002 -0.00013 0.00014 0.00003 0.00008 -0.00010 -0.00006 -0.00024 -0.00006 0.00004 0.00004 0.00014 0.00021 0.00009 0.00030 0.00018 -0.00004 0.00009 -0.00014 0.00000 0.00001 -0.00013 0.00014 0.00000 -0.00005 -0.00021 0.00006 -0.00010 -0.00010 -0.00013 0.00008 0.00005 -0.00012 -0.00014 0.00004 0.00002 0.00019 0.00022 0.00022 0.00025 2.40172 2.68826 2.64002 1.93207 2.63385 1.91947 1.91905 2.85255 2.66762 2.68768 2.68666 2.68839 2.68656 2.07130 2.66970 2.07136 2.69671 2.66106 2.07081 2.07283 2.66759 2.06187 2.66225 2.07540 2.67166 2.07103 2.67360 2.07054 2.06958 2.24912 2.01163 2.02165 2.10666 2.11145 2.06476 2.03405 2.15364 2.09525 2.15113 2.04502 2.08704 2.15240 2.12655 2.00406 2.11110 2.05921 2.11283 2.07822 2.12306 2.08003 2.10429 2.10829 2.07061 2.11408 2.08827 2.08076 2.09690 2.09054 2.09567 2.08142 2.08087 2.12089 2.10154 2.09090 2.09075 2.11756 2.07443 2.09119 2.09880 2.08628 2.09811 2.08002 2.10296 2.10021 0.02394 -3.12140 3.12104 -0.02431 0.06716 -3.09436 -3.02972 0.09195 -0.01619 3.12569 -3.13043 0.01145 0.36966 -2.75233 -2.74813 0.41306 -3.13752 -0.00667 -0.01888 3.11197 3.13306 0.05780 0.01606 -3.05920 3.13423 -0.01313 -0.00353 3.13230 -3.13626 0.00419 0.00173 -3.14101 -3.13616 0.00515 0.01651 -3.12536 0.00029 -3.12810 3.07721 -0.05119 -3.13067 -0.00210 0.01121 3.13978 -0.01401 3.14064 3.11444 -0.01409 0.00282 -3.14089 -3.13287 0.00661 0.00086 3.14155 -3.13959 0.00110 -0.00025 3.14016 -3.13971 0.00070 -0.00160 3.14117 3.14090 0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000021 0.005944 0.001478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.439560e-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 2 2 3 3 3 4 4 4 5 5 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 6 5 6 18 9 27 28 6 7 8 12 13 9 17 10 19 11 11 20 21 14 22 15 23 16 24 16 25 26 1.2709 1.4225 1.3971 1.0224 1.3938 1.0157 1.0155 1.5094 1.4116 1.4223 1.4218 1.4226 1.4216 1.0961 1.4128 1.0961 1.427 1.4081 1.0958 1.0969 1.4116 1.0911 1.4088 1.0982 1.4138 1.0959 1.4148 1.0957 1.0952 -DE/DX = 0.0001|-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 = 0.0001|-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 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 5 5 6 9 9 27 6 6 7 2 2 12 1 1 2 4 4 9 4 4 10 3 3 7 8 8 11 9 9 10 5 5 14 5 5 15 12 12 16 13 13 16 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 18 18 27 28 28 7 8 8 12 13 13 2 4 4 9 17 17 10 19 19 7 11 11 11 20 20 10 21 21 14 22 22 15 23 23 16 24 24 16 25 25 15 26 26 128.8675 115.2606 115.8275 120.7076 120.9801 118.2934 116.5568 123.3712 120.0576 123.2343 117.183 119.5824 123.3257 121.8404 114.8236 120.9488 117.9884 121.06 119.0724 121.6369 119.1829 120.5706 120.7897 118.6397 121.1177 119.6637 119.2142 120.1518 119.775 120.0688 119.257 119.2325 121.5097 120.4055 119.7966 119.7978 121.3214 118.8661 119.8123 120.2525 119.5424 120.2051 119.1807 120.4896 120.3297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 18 18 5 5 18 18 27 27 28 28 7 7 8 8 6 6 8 8 6 6 7 7 2 2 13 13 2 2 12 12 4 4 17 17 4 4 19 19 3 3 7 7 8 8 20 20 5 5 22 22 5 5 23 23 12 12 24 24 13 13 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 6 6 6 6 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 12 13 12 13 1 4 1 4 7 11 7 11 1 2 1 2 9 17 9 17 10 19 10 19 14 22 14 22 15 23 15 23 3 11 3 11 11 20 11 20 10 21 10 21 9 21 9 21 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 1.3572 -178.8489 178.8055 -1.4006 3.8664 -177.2857 -173.5697 5.2781 -0.9496 179.0725 -179.3375 0.6847 21.2856 -157.5812 -157.3346 23.7986 -179.7614 -0.3716 -1.0927 178.2971 179.5121 3.3174 0.9381 -175.2566 179.5792 -0.745 -0.2099 179.4658 -179.699 0.2458 0.1027 -179.9524 -179.6853 0.293 0.9438 -179.0779 0.0045 -179.2321 176.2938 -2.9428 -179.3714 -0.1256 0.6504 179.8962 -0.8036 179.9529 178.4364 -0.8072 0.1642 -179.9478 -179.5039 0.3841 0.055 180.0052 -179.8899 0.0604 -0.0077 179.9262 -179.8947 0.0393 -0.1027 179.9633 179.9475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:16,14,15,10,8,11,12,13,7,4,9,5,6,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2;s1s2s4;s4;s4;s3s7;s8;s9s10;s5;s5;s12;s13;s14s15;s7;s2;s8;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346291 0.000000 5.099994 6.051308 0.000000 2.326109 2.420722 3.705511 0.000000 2.997867 1.416486 7.365170 3.789243 0.000000 1.241565 1.401689 4.897815 1.454411 2.538310 0.000000 2.813784 3.661151 2.429883 1.394815 4.952149 2.468070 0.000000 3.540516 2.823239 4.200474 1.394910 4.207506 2.467347 2.416002 0.000000 4.189102 4.802036 1.410684 2.415963 6.167235 3.747023 1.394877 2.789791 0.000000 4.708105 4.198334 3.705333 2.415979 5.586942 3.746521 2.789723 1.394877 2.416002 0.000000 4.967191 5.017068 2.429493 2.789747 6.432761 4.244157 2.415979 2.416061 1.394853 1.394929 0.000000 2.827647 2.416217 7.749660 4.405099 1.384376 2.967127 5.354463 5.121102 6.690083 6.504801 7.181830 0.000000 4.364734 2.416388 8.426735 4.813934 1.384343 3.755779 6.061423 4.921604 7.166388 6.232036 7.239244 2.415958 0.000000 4.151077 3.690711 9.122553 5.794892 2.397545 4.361295 6.739924 6.451167 8.081470 7.842254 8.564336 1.394830 2.789633 0.000000 5.318509 3.690851 9.704303 6.111462 2.397562 4.931830 7.314170 6.294000 8.479982 7.617563 8.612557 2.789683 1.394844 2.415862 0.000000 5.232438 4.185086 10.014097 6.523453 2.768601 5.175144 7.605415 6.950847 8.881970 8.328334 9.200521 2.416084 2.416052 1.394894 1.394875 0.000000 2.574976 4.004480 2.650780 2.160689 5.120218 2.693860 1.087904 3.405151 2.150439 3.877592 3.398596 5.259595 6.343175 6.595021 7.487761 7.595927 0.000000 3.222711 1.016392 6.111890 2.550740 2.044166 2.083751 3.862692 2.467167 4.787048 3.752621 4.743131 3.287407 2.510434 4.439839 3.899718 4.681259 4.417951 0.000000 3.887035 2.570644 5.284890 2.182287 3.797601 2.730659 3.417266 1.085981 3.874368 2.124190 3.380552 4.871806 4.280155 6.102254 5.641211 6.425268 4.327770 1.998100 0.000000 5.649547 4.847200 4.580554 3.400485 6.168343 4.619832 3.875801 2.154551 3.399935 1.086106 2.153720 7.200337 6.625522 8.484368 8.002368 8.836514 4.963671 4.241368 2.436115 0.000000 6.034489 6.072998 2.670432 3.876708 7.489188 5.331109 3.405778 3.396348 2.162338 2.147409 1.087022 8.265315 8.242977 9.645520 9.626405 10.257463 4.301546 5.735605 4.263902 2.469190 0.000000 2.150505 2.721891 7.216697 4.162135 2.192225 2.724906 4.898322 5.105468 6.277475 6.440400 6.938982 1.079529 3.421819 2.099838 3.866850 3.362102 4.634682 3.717505 5.057682 7.245500 8.023962 0.000000 4.905470 2.659939 8.405889 4.841837 2.159350 4.060687 6.140815 4.665265 7.092136 5.861169 6.972890 3.404610 1.086458 3.876047 2.147871 3.396445 6.581985 2.311782 3.904792 6.107054 7.909748 4.337202 0.000000 4.554751 4.568318 9.602709 6.469801 3.384410 5.015639 7.282704 7.253674 8.658846 8.634434 9.259257 2.155067 3.875888 1.086256 3.399682 2.153323 6.999474 5.399190 6.987538 9.335348 10.346005 2.404943 4.962295 0.000000 6.355831 4.567659 10.567302 6.967614 3.383803 5.880099 8.208175 7.002759 9.310924 8.267866 9.337356 3.875786 2.154206 3.400031 1.086103 2.153950 8.446046 4.596952 6.259709 8.543854 10.313165 4.952750 2.471233 4.296288 0.000000 6.227207 5.271063 11.069139 7.602735 3.854577 6.240671 8.665877 8.031645 9.954923 9.407986 10.286290 3.400196 3.400198 2.154088 2.154108 1.085977 8.615835 5.749521 7.483755 9.898166 11.343354 4.247153 4.291611 2.479615 2.480766 0.000000 4.971709 6.241608 1.011274 4.023390 7.462759 4.997887 2.635893 4.787702 2.107473 4.518342 3.342902 7.680336 8.609337 9.015099 9.818595 9.999175 2.422800 6.444086 5.864922 5.464802 3.677535 7.044073 8.703109 9.396448 10.732383 11.024630 0.000000 6.071030 6.890442 1.011400 4.518182 8.240180 5.797734 3.343121 4.787143 2.107275 4.022524 2.634863 8.693803 9.244630 10.074636 10.553634 10.927036 3.658232 6.856332 5.848847 4.725794 2.443899 8.192647 9.145509 10.582092 11.381051 11.991111 1.751054 0.000000 1.7598314 0.2266569 0.2041164 -9.94542 -9.91290 -9.90688 -9.90268 -9.90260 -9.90159 -9.89968 -9.89913 -9.89494 -9.89309 -9.88545 -0.96059 -0.86474 -0.84301 -0.78311 -0.77229 -0.70329 -0.68124 -0.67818 -0.66624 -0.59902 -0.56697 -0.55743 -0.55063 -0.51751 -0.49964 -0.48141 -0.47386 -0.44126 -0.43341 -0.41918 -0.40334 -0.39771 -0.38898 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1.30210 1.35211 1.40585 1.43051 1.47931 1.50130 1.73470 22.26493 22.32971 22.51553 22.55553 22.55735 22.56913 22.62405 22.65703 22.68536 22.69496 22.71198 22.80433 22.80826 31.49413 31.51772 41.57523 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73048 -14.03398 -14.00719 -9.99836 -9.95160 -9.94542 -9.91290 -9.90688 -9.90268 -9.90260 -9.90159 -9.89968 -9.89913 -9.89494 -9.89309 -9.88545 -0.96059 -0.86474 -0.84301 -0.78311 -0.77229 -0.70329 -0.68124 -0.67818 -0.66624 -0.59902 -0.56697 -0.55743 -0.55063 -0.51751 -0.49964 -0.48141 -0.47386 -0.44126 -0.43341 -0.41918 -0.40334 -0.39771 -0.38898 -0.38384 -0.37725 -0.37323 -0.35393 -0.34955 -0.33057 -0.32632 -0.31360 -0.31047 -0.30375 -0.27812 -0.26799 -0.23215 -0.22523 -0.19820 -0.19363 -0.17998 -0.06839 -0.03159 -0.02658 -0.01698 0.02938 0.05587 0.06270 0.09601 0.10533 0.10612 0.11414 0.12326 0.13689 0.13963 0.14418 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13245 0.85924 0.96866 0.85691 1.33080 1.04912 1.02324 0.43952 0.22119 0.37103 1.15912 0.83111 0.82091 0.75877 0.97237 1.00281 1.15304 0.14628 0.18540 0.45586 1.15903 0.83142 0.80948 0.75935 0.96134 0.97931 1.21402 0.20802 0.23301 0.55634 1.17428 0.81381 0.75877 0.41472 0.91910 0.92861 0.79996 -0.10737 -0.22538 0.18008 1.17434 0.81403 0.77050 0.24794 0.82068 0.96217 0.82400 -0.11955 -0.17474 0.17353 1.17443 0.81393 0.79027 0.22267 0.91496 0.85608 0.76017 0.09594 0.07822 0.16434 1.17425 0.81401 0.74404 0.55824 0.90916 0.94158 0.81186 0.13298 0.23544 0.23919 1.17428 0.81405 0.74490 0.53968 0.93023 0.91305 0.81255 0.16498 0.09483 0.25079 1.17441 0.81403 0.77073 0.28137 0.88929 0.90252 0.78539 -0.13781 -0.17741 0.16474 1.17438 0.81409 0.75621 0.50478 0.92305 0.93522 0.76415 -0.03152 0.15158 0.23030 1.17429 0.81411 0.74790 0.52305 0.93647 0.90593 0.81212 0.19162 0.08246 0.24561 1.17428 0.81405 0.75265 0.52776 0.94577 0.93725 0.77721 0.03437 0.15207 0.22677 1.17427 0.81409 0.74676 0.52625 0.93111 0.92015 0.81069 0.11972 0.16515 0.25480 1.17439 0.81407 0.75595 0.52611 0.93109 0.93273 0.75759 -0.00229 0.12016 0.23726 1.17438 0.81413 0.75711 0.49941 0.92489 0.93056 0.76846 0.01855 0.08787 0.23292 1.17436 0.81415 0.75439 0.51001 0.94410 0.90917 0.77798 0.15543 -0.01550 0.23128 0.51396 0.22094 0.49993 0.19049 0.52227 0.25436 0.52082 0.24992 0.51906 0.25287 0.51008 0.17235 0.52012 0.25128 0.52073 0.24701 0.52050 0.24923 0.52061 0.24810 0.49680 0.19396 0.49771 0.19819 2.7594 -2.2447 1.3557 3.8067 -64.2764 -84.1408 -99.6920 5.1547 3.1543 2.3382 18.4267 -1.4377 -16.9890 5.1547 3.1543 2.3382 106.6325 -5.4439 -3.5887 9.5649 28.4363 20.9670 -0.0558 2.3235 5.5148 19.9533 -4638.3741 -731.1678 -168.0367 111.4157 102.7634 25.2875 15.3767 -6.5447 -3.4829 -942.8349 -1128.5246 -167.0483 19.7121 10.2649 3.6917 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 0 200.1518999999999 AuxInfo=1/0/N:16,14,15,10,8,11,12,13,7,4,9,5,6,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2;s1s2s4;s4;s4;s3s7;s8;s9s10;s5;s5;s12;s13;s14s15;s7;s2;s8;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349010 0.000000 5.121015 6.105908 0.000000 2.432525 2.449609 3.737743 0.000000 2.989183 1.422498 7.422129 3.831535 0.000000 1.270865 1.397081 4.928403 1.509362 2.543529 0.000000 2.849708 3.687673 2.445219 1.411626 4.987687 2.485162 0.000000 3.703683 2.923478 4.248982 1.422258 4.310747 2.581207 2.454933 0.000000 4.261722 4.887293 1.393786 2.465302 6.256784 3.813117 1.421607 2.855205 0.000000 4.856741 4.319384 3.733859 2.443664 5.714126 3.855383 2.815891 1.412779 2.457218 0.000000 5.088510 5.127803 2.452603 2.831851 6.549086 4.339309 2.449900 2.456636 1.427016 1.408148 0.000000 2.912245 2.502347 7.894143 4.565494 1.421754 3.080198 5.495060 5.327343 6.872310 6.722798 7.391084 0.000000 4.387636 2.428190 8.496809 4.840018 1.422571 3.772813 6.101356 4.986399 7.259396 6.334465 7.343963 2.458058 0.000000 4.274691 3.771250 9.294285 5.961101 2.444528 4.486722 6.903205 6.645705 8.281451 8.053020 8.777935 1.411604 2.813941 0.000000 5.386059 3.729770 9.808430 6.175505 2.457053 4.988789 7.393525 6.380889 8.604445 7.736414 8.740070 2.837559 1.408810 2.439455 0.000000 5.349635 4.262486 10.174290 6.658636 2.841591 5.286528 7.748750 7.108193 9.065130 8.509290 9.389365 2.462997 2.448418 1.413797 1.414791 0.000000 2.490276 3.960637 2.708658 2.155520 5.081231 2.628765 1.096067 3.434381 2.197764 3.911427 3.454899 5.317918 6.326229 6.692928 7.515293 7.682454 0.000000 3.220560 1.022423 6.151933 2.518793 2.076086 2.059562 3.858663 2.499586 4.848085 3.833500 4.821884 3.380393 2.531861 4.520596 3.937847 4.756811 4.364202 0.000000 4.058780 2.683272 5.343053 2.204452 3.911809 2.847007 3.456734 1.096079 3.949501 2.169664 3.439020 5.075671 4.343349 6.283558 5.716956 6.567994 4.347265 2.043043 0.000000 5.822916 4.997691 4.614620 3.438214 6.328342 4.749894 3.911546 2.174651 3.445453 1.095807 2.165626 7.442443 6.757306 8.713286 8.142465 9.035147 5.006984 4.357338 2.490038 0.000000 6.160584 6.200976 2.696369 3.928733 7.623092 5.436082 3.446432 3.447441 2.189560 2.175742 1.096893 8.486408 8.368420 9.870890 9.771451 10.460452 4.369588 5.838452 4.337126 2.492620 0.000000 2.194591 2.744557 7.305515 4.284322 2.174159 2.787370 4.992914 5.270538 6.404908 6.607728 7.095262 1.091083 3.442639 2.189295 3.928548 3.457135 4.647165 3.747817 5.220893 7.435120 8.188334 0.000000 4.893422 2.636722 8.425485 4.797349 2.186897 4.030348 6.121879 4.652293 7.129114 5.898468 7.016658 3.453067 1.098232 3.912171 2.174533 3.441806 6.517666 2.289476 3.889172 6.177868 7.978752 4.348739 0.000000 4.704603 4.660925 9.803259 6.669708 3.433169 5.164514 7.478983 7.478008 8.886916 8.871758 9.500979 2.165031 3.909856 1.095924 3.434155 2.177266 7.132448 5.491698 7.194608 9.588357 10.597724 2.511106 5.008087 0.000000 6.419791 4.597051 10.653272 7.003796 3.446261 5.924323 8.267025 7.050015 9.412589 8.349430 9.433208 3.933198 2.169653 3.436384 1.095661 2.182164 8.462375 4.619157 6.291712 8.643060 10.426767 5.024151 2.494801 4.345367 0.000000 6.364086 5.357537 11.246297 7.750826 3.936755 6.366325 8.826013 8.194743 10.152073 9.594202 10.484266 3.453767 3.441621 2.183900 2.183088 1.095167 8.724215 5.831381 7.628060 10.098798 11.554665 4.362710 4.346749 2.514326 2.519047 0.000000 4.962647 6.284508 1.015750 4.063140 7.506643 5.015241 2.658797 4.845672 2.102451 4.555329 3.375147 7.807860 8.675029 9.179685 9.923187 10.157847 2.490409 6.478063 5.928564 5.507118 3.708886 7.116098 8.721888 9.589970 10.824265 11.203744 0.000000 6.109159 6.971652 1.015518 4.564907 8.322276 5.849044 3.369663 4.851765 2.105007 4.069186 2.670745 8.856650 9.341097 10.261373 10.679790 11.104881 3.721133 6.927653 5.927482 4.777685 2.482154 8.294572 9.195036 10.793893 11.488987 12.184115 1.743808 0.000000 1.7074018 0.2191670 0.1966589 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= 178 178 178 178 178 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 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= 6375 LenP2D= 21225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.13D-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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.117967584026 -686.213436678341 -0.095469094315 -686.274763150158 -0.061326471817 -685.846474860238 0.428288289919 -686.389818427651 -0.543343567413 -686.421509988577 -0.031691560925 -686.423828157801 -0.002318169224 -686.423899831306 -0.000071673505 -686.423921192182 -0.000021360876 -686.423996165315 -0.000074973133 -686.423996023396 0.000000141919 -686.423996354213 -0.000000330817 -686.423996374870 -0.000000020657 -686.423996396287 -0.000000021417 -686.423996396914 -0.000000000627 -686.423996396947 -0.000000000033 -686.423996396965 -0.000000000018 -686.423996397 17 6.839227294670e+02 -3.542387583628e+03 1.200331567731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 4160749568 MDV= 4015778109 LenX= 4015778109 LenY= 4015743812 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. 1.08561256e+00 -8.83134891e-01 5.33389856e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015228086 0.041092864 -0.005875461 -0.000502537 -0.003272944 0.002280184 -0.011196201 -0.009405318 -0.003000839 0.007033415 -0.012794096 0.005614781 0.037741677 0.009510907 -0.004012722 -0.011311617 -0.018636383 0.002511216 -0.006930181 0.011332863 0.001640434 0.000871076 -0.019683109 -0.003511775 0.027415220 0.024785008 0.008186049 0.004640095 -0.004113594 -0.000985390 0.008439303 -0.018834764 -0.003013077 -0.019937300 0.030354130 -0.006759631 -0.009611250 -0.018285886 0.004758455 -0.004851484 0.002031410 -0.000355114 -0.004708183 -0.008749068 0.002322062 -0.017087445 0.002547218 -0.000124020 -0.004581425 0.004316071 -0.000407498 0.007220177 -0.002226743 0.001565449 -0.006547926 -0.001563939 -0.002663579 0.001674630 -0.005890719 -0.001469819 0.006712290 -0.000855644 0.000611459 0.013190205 -0.001134268 -0.000160492 0.004391218 -0.006061432 0.001269779 -0.001579013 0.005812194 -0.001325778 -0.003454206 -0.005228588 0.001331528 -0.006854815 0.000304065 0.000148261 0.001402592 0.003709801 0.000778934 0.003649772 0.000939962 0.000646603 0.041092864 0.010806900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -686.438813840448 -686.438899465819 -0.000085625371 -686.438899359826 0.000000105993 -686.439017121793 -0.000117761967 -686.439016134078 0.000000987716 -686.439017417549 -0.000001283471 -686.439017388419 0.000000029130 -686.439017429225 -0.000000040805 -686.439017429758 -0.000000000534 -686.439017429840 -0.000000000081 -686.439017429813 0.000000000027 -686.439017430 11 6.829537097142e+02 -3.511369778775e+03 1.185384760659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 4160749568 MDV= 4015778109 LenX= 4015778109 LenY= 4015743812 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.733819 -14.040703 -14.013522 -10.004310 -9.958288 -9.952984 -9.921406 -9.912519 -9.908539 -9.908354 -9.907198 -9.907092 -9.902604 -9.902368 -9.900562 -9.895522 -0.947113 -0.861358 -0.846874 -0.773551 -0.764166 -0.696461 -0.675515 -0.673115 -0.662646 -0.594350 -0.562309 -0.557633 -0.548603 -0.514265 -0.497048 -0.480650 -0.472120 -0.441889 -0.436850 -0.417516 -0.397320 -0.391497 -0.386129 -0.380354 -0.374608 -0.371495 -0.352301 -0.345997 -0.330324 -0.322558 -0.317198 -0.310008 -0.300843 -0.279043 -0.266080 -0.229485 -0.223900 -0.201980 -0.193618 -0.180232 -0.073305 -0.035285 -0.030802 -0.023686 0.022299 0.051708 0.058895 0.093412 0.101001 0.103219 0.105252 0.112605 0.132587 0.134070 0.139736 0.151210 0.161391 0.162390 0.173083 0.182199 0.194285 0.200685 0.212089 0.223574 0.228106 0.232764 0.257221 0.266032 0.270356 0.278765 0.280348 0.291826 0.293405 0.298496 0.307510 0.322887 0.332368 0.337161 0.340092 0.341442 0.346525 0.360664 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1.646120 1.622184 1.631833 1.730397 1.647403 1.435346 1.538793 1.508658 1.586043 1.339421 1.330330 1.345643 1.315367 1.318877 1.598899 1.389764 1.445769 1.295576 1.244689 1.356344 1.267241 2.063574 1.092979 1.423463 1.195265 1.419124 1.530607 1.376379 1.242596 1.509719 1.336629 1.150138 2.364755 1.538196 1.484681 1.685004 1.374097 1.481555 1.538968 1.974176 1.275292 1.367683 1.433013 1.195814 1.376438 1.539401 1.768681 1.198692 1.177509 1.234312 1.343847 1.428297 1.448989 2.116156 1.434458 1.696482 1.458558 1.152751 1.502669 1.029685 1.257448 1.270742 1.290618 1.252279 1.322411 1.719373 1.334086 1.283775 1.357928 1.663359 1.715456 1.340281 1.488525 1.549154 1.464167 1.711610 2.064493 1.613548 1.715600 1.771010 1.741053 2.030164 1.677889 2.000177 1.619039 1.820232 1.628624 1.795244 1.870110 2.234076 2.392951 2.182579 2.021236 1.962785 1.808024 2.318655 1.869218 1.660745 1.931102 1.867478 2.454967 2.326452 2.258821 2.144159 2.903797 3.065280 2.274485 2.366573 2.344940 2.034912 2.431603 2.378244 3.022641 2.389484 2.376336 2.713303 2.584598 2.886133 2.850723 2.653765 3.065491 2.928701 2.874607 2.948988 2.846739 2.905498 2.947294 2.832381 2.959577 2.976014 2.934567 2.981797 2.654360 2.649628 2.784350 2.678581 2.641485 2.561658 2.653210 2.701154 2.692181 2.917315 3.355682 3.595867 3.183847 3.186774 5.085743 57.411500 57.409898 57.409745 57.407912 57.406552 57.406319 57.402261 57.391774 57.389709 57.396134 57.397246 57.381120 57.381526 80.071121 80.072024 105.844343 6.829537097142D+02 PT1213.900S 2017-06-14T19:29:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.252151 -0.485652 -0.711320 0.343413 0.507082 0.128982 -0.560736 -0.439339 0.532746 -0.222236 -0.433573 -0.342180 -0.463007 -0.247048 -0.208285 -0.255378 0.265098 0.309573 0.223369 0.229255 0.228064 0.317562 0.228602 0.232263 0.230270 0.231289 0.309244 0.304095 0.00000 -9.95298 -9.92141 -9.91252 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73382 -14.04070 -14.01352 -10.00431 -9.95829 -9.95298 -9.92141 -9.91252 -9.90854 -9.90835 -9.90720 -9.90709 -9.90260 -9.90237 -9.90056 -9.89552 -0.94711 -0.86136 -0.84687 -0.77355 -0.76417 -0.69646 -0.67551 -0.67311 -0.66265 -0.59435 -0.56231 -0.55763 -0.54860 -0.51427 -0.49705 -0.48065 -0.47212 -0.44189 -0.43685 -0.41752 -0.39732 -0.39150 -0.38613 -0.38035 -0.37461 -0.37150 -0.35230 -0.34600 -0.33032 -0.32256 -0.31720 -0.31001 -0.30084 -0.27904 -0.26608 -0.22948 -0.22390 -0.20198 -0.19362 -0.18023 -0.07330 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13251 0.85920 0.97095 0.86756 1.31734 1.03167 1.03044 0.44709 0.22832 0.38636 1.15913 0.83110 0.82205 0.75931 0.96968 1.00082 1.15084 0.13773 0.18393 0.46016 1.15902 0.83142 0.81037 0.75667 0.96461 0.97876 1.21380 0.20497 0.23044 0.55071 1.17437 0.81389 0.75396 0.46641 0.89728 0.91452 0.79053 -0.09587 -0.22437 0.19698 1.17440 0.81412 0.76714 0.30151 0.80884 0.94823 0.81060 -0.11537 -0.18286 0.18276 1.17452 0.81397 0.78793 0.26519 0.89605 0.84882 0.74561 0.10393 0.06706 0.17353 1.17429 0.81404 0.74292 0.58155 0.89712 0.93851 0.80225 0.11658 0.23121 0.24626 1.17433 0.81411 0.74341 0.55728 0.91906 0.90027 0.80944 0.15042 0.08830 0.25679 1.17444 0.81408 0.76931 0.30606 0.88589 0.89439 0.77718 -0.12829 -0.17267 0.17154 1.17442 0.81413 0.75620 0.51484 0.91251 0.92920 0.76129 -0.03000 0.14243 0.23353 1.17433 0.81416 0.74696 0.53911 0.92804 0.89124 0.80865 0.18057 0.07785 0.25567 1.17436 0.81409 0.75273 0.54907 0.93254 0.92154 0.76944 0.04583 0.15428 0.23390 1.17434 0.81412 0.74716 0.54889 0.92115 0.90595 0.79961 0.12056 0.15608 0.26232 1.17442 0.81412 0.75597 0.53312 0.91834 0.92738 0.75533 -0.01001 0.10472 0.24142 1.17442 0.81416 0.75676 0.51285 0.91635 0.92408 0.76289 0.01602 0.08421 0.23675 1.17440 0.81419 0.75374 0.52801 0.93648 0.89883 0.77234 0.14936 -0.00924 0.23821 0.50908 0.22489 0.49667 0.19085 0.51710 0.26799 0.51626 0.26127 0.51473 0.26428 0.50548 0.18516 0.51586 0.26649 0.51583 0.25857 0.51615 0.25913 0.51579 0.25651 0.49421 0.19143 0.49548 0.19739 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.271434 -0.474757 -0.700765 0.312299 0.490618 0.123394 -0.544729 -0.413379 0.508068 -0.208545 -0.416575 -0.347789 -0.450166 -0.214807 -0.198501 -0.256321 0.266026 0.312481 0.214905 0.222472 0.220989 0.309361 0.217655 0.225603 0.224713 0.227692 0.314353 0.307136 0.00000 1.17691422e+00 -8.73330095e-01 4.01990911e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9914 -2.2198 1.0218 3.8626 -61.5007 -84.7678 -100.5654 6.2657 2.8917 1.8084 20.7773 -2.4898 -18.2874 6.2657 2.8917 1.8084 118.8743 -7.4026 -6.2836 11.6743 33.9002 18.1182 -0.0024 2.4322 2.6769 19.3077 -4693.1097 -768.1768 -159.0944 169.7020 94.5152 52.1656 10.2649 -11.9938 -7.5668 -969.4675 -1178.9072 -173.1882 16.9420 6.6987 11.6923 0 -686.4390174 6.849E-9 3.303E-5 15.447395,-1.8511254,-13.5962696,4.6584168,2.1498866,1.3445346 C01 [X(C13H12N2O1)] 1.1769142 -0.8733301 0.4019909 @ -0.000012757 0.000087008 -0.000013466 0.000066828 -0.000062251 0.000004840 0.000001547 0.000034813 -0.000017754 0.000042062 -0.000070144 -0.000022424 -0.000000551 0.000148762 -0.000024064 -0.000070106 -0.000012538 0.000030466 -0.000065636 -0.000013043 0.000000697 0.000064187 -0.000025580 0.000009948 0.000072153 0.000009008 0.000022799 -0.000028039 0.000066993 0.000006658 0.000037876 -0.000025114 -0.000009151 -0.000020895 -0.000011801 -0.000005125 -0.000026754 -0.000028811 0.000018964 -0.000042934 -0.000074706 0.000005503 0.000008515 0.000000901 0.000001308 -0.000005763 0.000031839 -0.000010046 0.000006487 0.000015430 -0.000003618 0.000000640 0.000008440 -0.000006877 -0.000019501 -0.000011024 0.000004755 -0.000018524 -0.000014328 -0.000008257 0.000000152 0.000003291 0.000002201 0.000016862 -0.000010795 0.000002383 -0.000004445 -0.000017663 -0.000003043 0.000012052 0.000016394 -0.000000836 0.000010012 -0.000024191 -0.000001801 -0.000002357 0.000002208 0.000006135 -0.000016580 -0.000009168 0.000002376 -0.000004530 -0.000013931 0.000007429 200.1518999999999 AuxInfo=1/0/N:16,14,15,10,8,11,12,13,7,4,9,5,6,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2;s1s2s4;s4;s4;s3s7;s8;s9s10;s5;s5;s12;s13;s14s15;s7;s2;s8;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000084347 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,14,15,10,8,11,12,13,7,4,9,5,6,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2;s1s2s4;s4;s4;s3s7;s8;s9s10;s5;s5;s12;s13;s14s15;s7;s2;s8;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4436.inp" -scrdir="/scratch/" chk=000084347-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 000084347 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 14 14 12 12 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 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 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 2 2 0 0 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| 0.000141 0.000034 0.013891 0.004636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.213468e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 956.5923131863 184 432 184 56 56 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 0 200.1518999999999 AuxInfo=1/0/N:16,14,15,10,8,11,12,13,7,4,9,5,6,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2;s1s2s4;s4;s4;s3s7;s8;s9s10;s5;s5;s12;s13;s14s15;s7;s2;s8;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349009 0.000000 5.121014 6.105907 0.000000 2.432525 2.449609 3.737743 0.000000 2.989184 1.422498 7.422128 3.831535 0.000000 1.270865 1.397081 4.928403 1.509362 2.543529 0.000000 2.849707 3.687673 2.445219 1.411626 4.987688 2.485162 0.000000 3.703683 2.923478 4.248982 1.422258 4.310747 2.581206 2.454933 0.000000 4.261721 4.887292 1.393786 2.465301 6.256784 3.813118 1.421607 2.855205 0.000000 4.856741 4.319383 3.733859 2.443663 5.714126 3.855383 2.815891 1.412779 2.457218 0.000000 5.088510 5.127803 2.452603 2.831851 6.549086 4.339309 2.449900 2.456636 1.427015 1.408148 0.000000 2.912245 2.502347 7.894142 4.565495 1.421754 3.080197 5.495060 5.327342 6.872310 6.722798 7.391084 0.000000 4.387636 2.428191 8.496809 4.840019 1.422571 3.772813 6.101356 4.986399 7.259396 6.334466 7.343964 2.458058 0.000000 4.274691 3.771251 9.294285 5.961102 2.444528 4.486722 6.903205 6.645705 8.281451 8.053021 8.777935 1.411604 2.813941 0.000000 5.386059 3.729770 9.808429 6.175505 2.457052 4.988789 7.393524 6.380888 8.604444 7.736414 8.740069 2.837559 1.408810 2.439455 0.000000 5.349635 4.262487 10.174290 6.658636 2.841591 5.286528 7.748750 7.108192 9.065130 8.509290 9.389366 2.462998 2.448417 1.413798 1.414791 0.000000 2.490276 3.960636 2.708657 2.155520 5.081231 2.628765 1.096067 3.434380 2.197763 3.911426 3.454898 5.317918 6.326229 6.692929 7.515293 7.682454 0.000000 3.220561 1.022424 6.151933 2.518794 2.076087 2.059562 3.858663 2.499586 4.848085 3.833500 4.821884 3.380393 2.531861 4.520596 3.937847 4.756811 4.364203 0.000000 4.058780 2.683272 5.343053 2.204452 3.911809 2.847006 3.456733 1.096078 3.949500 2.169664 3.439020 5.075672 4.343350 6.283559 5.716956 6.567994 4.347264 2.043043 0.000000 5.822915 4.997691 4.614620 3.438214 6.328342 4.749894 3.911546 2.174651 3.445452 1.095807 2.165626 7.442443 6.757306 8.713287 8.142465 9.035147 5.006983 4.357338 2.490037 0.000000 6.160584 6.200976 2.696369 3.928733 7.623092 5.436082 3.446432 3.447441 2.189559 2.175743 1.096892 8.486408 8.368420 9.870891 9.771451 10.460452 4.369588 5.838452 4.337125 2.492620 0.000000 2.194590 2.744557 7.305514 4.284321 2.174159 2.787369 4.992913 5.270538 6.404908 6.607728 7.095262 1.091083 3.442638 2.189295 3.928548 3.457136 4.647165 3.747817 5.220893 7.435119 8.188334 0.000000 4.893422 2.636723 8.425485 4.797350 2.186897 4.030348 6.121878 4.652293 7.129114 5.898468 7.016658 3.453067 1.098232 3.912172 2.174533 3.441806 6.517666 2.289476 3.889172 6.177868 7.978752 4.348739 0.000000 4.704603 4.660925 9.803259 6.669708 3.433169 5.164514 7.478983 7.478008 8.886916 8.871758 9.500979 2.165031 3.909855 1.095924 3.434155 2.177267 7.132448 5.491698 7.194609 9.588358 10.597724 2.511106 5.008088 0.000000 6.419792 4.597052 10.653273 7.003797 3.446261 5.924324 8.267025 7.050015 9.412589 8.349430 9.433208 3.933198 2.169654 3.436385 1.095662 2.182164 8.462376 4.619157 6.291713 8.643061 10.426767 5.024151 2.494801 4.345368 0.000000 6.364086 5.357537 11.246297 7.750826 3.936755 6.366325 8.826013 8.194743 10.152074 9.594202 10.484267 3.453767 3.441621 2.183900 2.183089 1.095168 8.724215 5.831381 7.628060 10.098798 11.554665 4.362710 4.346750 2.514326 2.519047 0.000000 4.962648 6.284508 1.015749 4.063139 7.506644 5.015242 2.658798 4.845672 2.102451 4.555329 3.375147 7.807860 8.675029 9.179685 9.923187 10.157847 2.490409 6.478063 5.928564 5.507118 3.708886 7.116098 8.721889 9.589970 10.824266 11.203745 0.000000 6.109160 6.971652 1.015518 4.564907 8.322277 5.849045 3.369664 4.851766 2.105008 4.069186 2.670745 8.856650 9.341097 10.261373 10.679790 11.104882 3.721133 6.927654 5.927482 4.777685 2.482154 8.294572 9.195036 10.793893 11.488988 12.184116 1.743808 0.000000 C13H12N2O 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 0 200.1518999999999 AuxInfo=1/0/N:16,14,15,10,8,11,12,13,7,4,9,5,6,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2;s1s2s4;s4;s4;s3s7;s8;s9s10;s5;s5;s12;s13;s14s15;s7;s2;s8;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7074020 0.2191670 0.1966589 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= 6375 LenP2D= 21225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.13D-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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.143279222128 -686.229948938818 -0.086669716690 -686.284788925707 -0.054839986889 -685.910404803038 0.374384122669 -686.412954922355 -0.502550119317 -686.435724093405 -0.022769171050 -686.438779826955 -0.003055733550 -686.438894123081 -0.000114296126 -686.438908438323 -0.000014315242 -686.439016595762 -0.000108157439 -686.439016562872 0.000000032890 -686.439016758961 -0.000000196088 -686.439016795146 -0.000000036185 -686.439016820088 -0.000000024942 -686.439016820828 -0.000000000741 -686.439016820928 -0.000000000099 -686.439016820937 -0.000000000009 -686.439016821 17 6.829537145981e+02 -3.511369828560e+03 1.185384783954e+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=148022836. 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= 8.24D-15 1.15D-09 XBig12= 6.20D+02 1.38D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.13D+02 2.62D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 4.52D-01 6.86D-02. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 2.21D-04 1.59D-03. 64 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 3.51D-08 2.06D-05. 10 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 3.15D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 1.05D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.064 5.880 162.116 -2.953 0.950 67.692 466.565 25.122 377.070 -8.690 5.723 105.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1340.500S 2017-06-14T19:35:23.000+02:00 -18.73382 -14.04070 -14.01352 -10.00431 -9.95829 -9.95298 -9.92141 -9.91252 -9.90854 -9.90835 -9.90720 -9.90709 -9.90260 -9.90237 -9.90056 -9.89552 -0.94711 -0.86136 -0.84687 -0.77355 -0.76417 -0.69646 -0.67551 -0.67311 -0.66265 -0.59435 -0.56231 -0.55763 -0.54860 -0.51427 -0.49705 -0.48065 -0.47212 -0.44189 -0.43685 -0.41752 -0.39732 -0.39150 -0.38613 -0.38035 -0.37461 -0.37150 -0.35230 -0.34600 -0.33032 -0.32256 -0.31720 -0.31001 -0.30084 -0.27904 -0.26608 -0.22948 -0.22390 -0.20198 -0.19362 -0.18023 -0.07330 -0.03528 -0.03080 -0.02369 0.02230 0.05171 0.05890 0.09341 0.10100 0.10322 0.10525 0.11260 0.13259 0.13407 0.13974 0.15121 0.16139 0.16239 0.17308 0.18220 0.19429 0.20068 0.21209 0.22357 0.22811 0.23277 0.25722 0.26603 0.27036 0.27877 0.28035 0.29183 0.29341 0.29850 0.30751 0.32289 0.33237 0.33716 0.34010 0.34144 0.34652 0.36066 0.36560 0.37011 0.37593 0.37859 0.38075 0.38583 0.39747 0.40176 0.40640 0.41256 0.42074 0.42267 0.43094 0.43383 0.44578 0.45681 0.46412 0.47467 0.47811 0.48735 0.49052 0.50680 0.54302 0.54474 0.57803 0.58086 0.59707 0.62185 0.62614 0.63013 0.64605 0.65224 0.65844 0.67924 0.70174 0.71040 0.73928 0.77140 0.79599 0.80387 0.85344 0.87077 0.88293 0.90353 0.91176 0.91996 0.92971 0.94803 0.95983 0.98343 0.98940 1.00902 1.03849 1.05662 1.06170 1.10000 1.12265 1.14417 1.16547 1.18254 1.19707 1.23898 1.28307 1.29734 1.35633 1.39735 1.42412 1.46657 1.49250 1.72278 22.26410 22.32695 22.51031 22.54794 22.55156 22.56058 22.60886 22.63524 22.65916 22.67833 22.69668 22.77209 22.77734 31.48750 31.51027 41.56789 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.271425 -0.474759 -0.700767 0.312290 0.490644 0.123373 -0.544720 -0.413368 0.508070 -0.208530 -0.416586 -0.347779 -0.450182 -0.214811 -0.198502 -0.256323 0.266020 0.312481 0.214897 0.222468 0.220995 0.309357 0.217660 0.225604 0.224710 0.227693 0.314353 0.307135 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 N N C C C C C C C C C C C C C -0.271425 -0.162278 -0.079279 0.312290 0.490644 0.123373 -0.278700 -0.198471 0.508070 0.013938 -0.195590 -0.038422 -0.232522 0.010794 0.026208 -0.028630 0.00000 -1.17842992e+00 8.67856717e-01 4.09378986e-01 2.78064336e+02 5.88047359e+00 1.62116373e+02 -2.95343216e+00 9.49919731e-01 6.76918683e+01 -7.2013 -0.0006 -0.0005 0.0003 2.9202 7.9280 30.4678 42.7812 73.4783 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 30.3604 42.6224 73.4654 95.9336 157.9434 202.5198 218.5173 228.7146 267.5970 339.6360 380.6090 383.5424 395.8061 407.7262 426.4210 464.5724 511.4909 532.1002 547.2143 586.1517 615.6195 652.3834 670.3487 688.3842 697.0178 726.0999 769.8353 781.9863 794.5946 843.2249 846.6313 868.2698 909.1600 918.2249 928.5344 962.1670 972.4823 980.9234 984.2463 1001.5224 1023.9684 1032.7726 1084.0106 1096.6451 1114.7727 1171.7217 1185.1788 1187.3606 1217.0314 1259.1103 1302.9395 1320.2905 1331.5334 1384.7225 1400.1478 1426.3166 1458.8903 1486.2233 1488.4483 1511.9296 1579.3156 1596.0688 1606.0695 1615.5618 1629.5071 1645.2149 3107.5228 3119.4181 3128.8608 3130.9898 3140.6624 3143.4723 3155.0454 3164.5088 3196.6468 3528.0909 3566.4880 3706.8985 4.6911 4.8350 5.0679 5.6123 4.8919 4.8412 3.7179 5.3661 4.3247 6.7617 1.1529 3.7379 1.1270 2.9142 3.1818 4.2365 2.9282 6.0924 5.1232 5.7530 6.4453 1.1995 6.5171 2.0760 1.9823 2.9618 1.7171 2.9112 2.8932 1.2904 4.2838 1.5984 1.6481 1.4327 3.6230 1.3529 1.3498 5.4971 6.0446 1.3065 2.0867 1.6257 1.7249 1.8902 1.4905 1.0520 1.0838 1.1124 2.7192 2.0445 1.4703 1.4961 2.2431 5.9956 7.2504 2.4739 3.5103 2.4602 2.8253 2.2294 6.1406 7.6760 3.9257 6.0512 3.4881 1.3783 1.0886 1.0856 1.0912 1.0866 1.0915 1.0933 1.0991 1.0999 1.0950 1.0757 1.0450 1.1041 0.0025 0.0052 0.0161 0.0304 0.0719 0.1170 0.1046 0.1654 0.1825 0.4596 0.0984 0.3240 0.1040 0.2854 0.3409 0.5387 0.4514 1.0163 0.9039 1.1646 1.4392 0.3008 1.7255 0.5796 0.5674 0.9200 0.5996 1.0489 1.0763 0.5406 1.8091 0.7100 0.8026 0.7117 1.8404 0.7380 0.7521 3.1164 3.4500 0.7721 1.2891 1.0216 1.1942 1.3393 1.0913 0.8510 0.8970 0.9240 2.3730 1.9097 1.4707 1.5366 2.3432 6.7734 8.3745 2.9653 4.4020 3.2017 3.6880 3.0026 9.0240 11.5209 5.9662 9.3054 5.4569 2.1981 6.1935 6.2239 6.2939 6.2763 6.3430 6.3654 6.4460 6.4896 6.5925 7.8893 7.8319 8.9385 2.4661 0.8693 1.8010 3.1272 0.2732 6.9145 7.4528 1.8014 2.5228 2.5619 184.9910 3.5000 132.6495 0.2546 1.2843 2.0262 25.7765 0.0866 14.5136 7.2115 1.7267 28.0506 0.8126 16.2235 47.6873 49.3025 110.1566 31.4679 10.4226 0.7064 13.3407 9.7378 24.1748 16.6995 3.9191 1.5802 0.1587 11.0338 0.9467 3.5750 0.6345 18.2264 15.8819 1.2670 7.5015 0.5781 1.4953 1.4110 71.8704 28.6679 13.9032 56.7375 116.7350 102.1998 14.5344 97.7926 53.5792 21.4228 95.0252 459.1504 116.7533 64.0640 34.2722 43.6122 43.7825 266.8347 15.7941 1.6343 31.9004 0.3728 7.5290 31.5704 23.7629 30.0225 8.7567 10.3814 79.6150 22.2326 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 -0.18 -0.01 -0.02 -0.05 0.03 0.06 0.27 0.00 -0.02 -0.08 -0.01 0.00 -0.01 0.00 -0.02 -0.11 0.01 0.01 0.06 0.00 -0.04 -0.18 0.02 0.02 0.11 0.00 -0.03 -0.14 0.02 0.01 0.00 0.01 0.03 -0.12 -0.03 -0.03 0.16 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