Gaussian 09 GINC-KIMIK2125 CBGUSER 000045692 EM64L-G09RevD.01 14-May-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 154.10179999999997 0 1 AuxInfo=1/0/N:6,7,8,11,9,10,5,12,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,11.1/rA:25OO1NCC3CCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s1;s9s10;s2s3s10;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21934.inp" -scrdir="/scratch/" chk=000045692.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 000045692 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 5 10 12 12 24 25 5 6 7 8 9 13 14 15 16 17 18 19 20 21 11 22 11 12 23 1.3261 1.3589 1.2577 1.404 1.0152 1.0146 1.5477 1.5443 1.5442 1.5446 1.3234 1.0959 1.0961 1.0963 1.0962 1.0959 1.0963 1.0962 1.0964 1.0964 1.4153 1.0801 1.3755 1.423 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 12 24 5 5 5 6 6 7 1 1 4 4 4 4 13 13 14 4 4 4 16 16 17 4 4 4 19 19 20 5 5 11 1 1 11 9 9 10 2 2 3 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 24 25 25 6 7 8 7 8 8 4 9 9 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 11 22 22 11 12 12 10 23 23 3 10 10 103.6022 121.9534 120.9105 117.1361 109.8395 109.8503 113.3112 109.3836 107.1758 107.1691 113.2405 116.0457 130.7137 111.3671 111.3702 111.0801 107.502 107.9324 107.3995 111.3708 111.3684 111.0806 107.507 107.3951 107.9294 111.4419 111.2665 111.279 107.5808 107.5731 107.499 103.6688 128.8525 127.4787 110.5674 117.9013 131.5313 106.1159 127.3273 126.5568 116.8875 124.7856 118.3186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 24 24 25 25 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 4 4 5 5 22 22 1 1 12 12 1 1 11 11 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 5 5 10 10 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 4 9 11 12 2 10 2 10 1 9 1 9 1 9 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 22 11 22 10 23 10 23 9 23 9 23 2 3 2 3 -179.9371 -0.0054 0.0079 -179.9517 -179.4318 -0.4317 0.5262 179.5264 -120.0821 59.9988 119.5616 -60.3575 -0.2598 179.8211 179.7257 -60.283 59.385 -59.6355 60.3557 -179.9763 56.2316 176.2228 -64.1091 60.2529 -179.7483 -59.4102 -60.3792 59.6196 179.9576 -176.2507 -56.2519 64.0862 -179.962 -59.8903 59.9677 -58.6304 61.4412 -178.7007 58.6975 178.7691 -61.3729 0.0007 -179.9731 179.918 -0.0558 0.0042 179.9919 179.9785 -0.0338 -0.0078 -179.9956 179.9446 -0.0433 178.8659 -0.0482 -1.0836 -179.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4588 LenP2D= 16009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.37D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00224 0.00239 0.00251 0.01204 0.01629 0.01640 0.01701 0.02048 0.02102 0.02363 0.02699 0.04480 0.04878 0.05114 0.05277 0.05326 0.05397 0.05456 0.05493 0.05556 0.05583 0.05589 0.13001 0.14700 0.15120 0.15204 0.15468 0.15850 0.15966 0.15980 0.15996 0.16000 0.16009 0.16042 0.16156 0.16216 0.16443 0.17055 0.21206 0.22494 0.24727 0.25474 0.27492 0.27995 0.28240 0.29295 0.32163 0.33274 0.33681 0.34074 0.34086 0.34105 0.34117 0.34122 0.34131 0.34203 0.34685 0.35945 0.36167 0.38871 0.42464 0.45157 0.45233 0.46346 0.46961 0.52844 0.57191 0.79587 RFO step: Lambda=-2.43169108D-07. 1 2 3 0.00293190 0.00000357 0.00000000 0.00001156 0.00001142 0.00001142 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 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 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 2.67473 2.68601 2.40111 2.62064 1.92568 1.92430 2.85983 2.92928 2.94557 2.94495 2.62861 2.08757 2.08867 2.08873 2.08830 2.08945 2.08631 2.08936 2.08815 2.08628 2.72707 2.05529 2.61912 2.79265 2.05508 1.86853 2.11533 2.06660 2.10126 1.90328 1.91104 1.91176 1.91346 1.91378 1.91048 2.03589 1.89659 2.35070 1.91243 1.94362 1.94400 1.88412 1.88388 1.89382 1.93782 1.91852 1.93727 1.88985 1.88764 1.89136 1.91854 1.93686 1.93755 1.89036 1.89125 1.88792 1.88308 2.19301 2.20710 1.90488 2.07303 2.30528 1.87170 2.23346 2.17802 2.15054 2.12393 2.00872 -3.14071 -0.00095 0.00085 -3.14022 3.14067 -0.00161 0.00177 -3.14052 3.14066 0.00150 1.04705 -2.09211 -1.04810 2.09593 -3.13469 -1.05143 1.06529 -1.04258 1.04069 -3.12578 1.05531 3.13857 -1.02790 1.05675 -3.13575 -1.04353 -1.03061 1.06008 -3.13090 -3.13050 -1.03982 1.05240 3.13174 -1.06072 1.03947 -1.06345 1.02727 3.12747 1.03625 3.12697 -1.05602 0.00069 3.14116 3.13998 -0.00274 -0.00016 -3.14043 -3.14062 0.00230 -0.00043 3.13989 3.14055 -0.00232 -3.13618 0.00609 0.00608 -3.13484 0.00000 0.00002 0.00006 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00004 0.00004 0.00014 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00005 0.00002 0.00006 0.00000 -0.00005 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00005 0.00005 -0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00004 0.00001 0.00002 -0.00003 -0.00004 -0.00002 -0.00002 0.00015 0.00004 0.00005 0.00007 0.00001 -0.00004 0.00018 -0.00004 0.00011 0.00007 0.00020 -0.00003 -0.00008 -0.00006 -0.00002 -0.00003 -0.00005 0.00002 0.00000 -0.00004 -0.00009 -0.00001 -0.00003 0.00022 -0.00004 0.00010 0.00005 -0.00015 0.00009 0.00028 0.00011 -0.00049 0.00015 -0.00005 0.00001 0.00001 -0.00011 -0.00010 -0.00004 0.00014 0.00004 -0.00029 0.00005 0.00008 -0.00007 0.00008 0.00002 0.00007 0.00000 -0.00010 0.00012 -0.00004 -0.00006 -0.00007 -0.00007 0.00012 -0.00005 0.00008 -0.00003 -0.00012 0.00008 0.00004 0.00018 -0.00003 -0.00015 0.00010 -0.00017 0.00007 0.00112 0.00061 -0.00078 -0.00042 -0.00007 0.00013 -0.00019 0.00002 -0.00276 -0.00206 -0.00317 -0.00248 -0.00295 -0.00225 -0.00131 -0.00160 -0.00137 -0.00092 -0.00121 -0.00098 -0.00085 -0.00114 -0.00091 0.00038 0.00048 0.00041 -0.00011 -0.00002 -0.00008 -0.00015 -0.00005 -0.00012 0.00167 0.00163 0.00172 0.00167 0.00164 0.00173 0.00183 0.00179 0.00188 -0.00022 0.00030 -0.00088 -0.00037 -0.00027 0.00004 -0.00079 -0.00048 0.00065 0.00035 0.00022 -0.00008 -0.00033 -0.00053 0.00014 -0.00006 -0.00014 -0.00009 0.00002 -0.00010 -0.00002 0.00005 -0.00019 -0.00016 -0.00038 0.00020 0.00001 0.00006 0.00013 0.00004 0.00000 0.00000 0.00009 -0.00001 -0.00002 0.00002 0.00011 0.00001 0.00004 -0.00008 0.00004 -0.00004 -0.00007 0.00011 -0.00004 -0.00014 -0.00005 0.00022 0.00018 -0.00016 -0.00006 -0.00022 0.00006 0.00017 0.00012 0.00022 0.00003 -0.00010 -0.00003 -0.00025 0.00002 0.00009 -0.00006 0.00006 -0.00010 -0.00001 -0.00013 -0.00004 -0.00008 0.00008 0.00010 0.00008 0.00000 0.00003 -0.00003 0.00012 0.00003 -0.00015 -0.00014 0.00009 0.00006 -0.00009 0.00010 -0.00001 0.00001 0.00105 -0.00066 -0.00070 0.00030 0.00049 -0.00038 -0.00018 0.00075 -0.00064 0.00064 -0.00075 0.00060 -0.00078 0.00005 0.00015 0.00000 0.00002 0.00011 -0.00004 -0.00003 0.00006 -0.00009 0.00164 0.00179 0.00180 0.00173 0.00187 0.00188 0.00184 0.00199 0.00200 0.00116 0.00115 0.00117 0.00103 0.00102 0.00104 0.00112 0.00111 0.00113 -0.00103 -0.00022 0.00028 0.00109 0.00062 -0.00052 -0.00021 -0.00134 0.00004 0.00112 0.00009 0.00117 -0.00141 -0.00160 -0.00146 -0.00165 0.00001 -0.00005 0.00007 -0.00003 -0.00001 0.00001 -0.00001 -0.00021 -0.00027 0.00027 0.00020 0.00003 0.00005 -0.00002 -0.00003 -0.00003 0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00013 0.00000 0.00004 -0.00002 -0.00003 0.00005 0.00014 0.00006 -0.00027 0.00033 -0.00021 -0.00005 -0.00013 -0.00002 0.00015 0.00008 0.00036 0.00007 -0.00039 0.00002 -0.00017 -0.00005 0.00017 -0.00004 0.00013 -0.00010 -0.00011 -0.00001 -0.00008 -0.00013 0.00000 0.00003 0.00020 -0.00007 0.00011 -0.00004 0.00001 0.00010 -0.00011 0.00004 0.00005 -0.00009 0.00001 -0.00006 0.00006 0.00114 0.00166 -0.00145 -0.00112 0.00022 0.00063 -0.00057 -0.00017 -0.00201 -0.00270 -0.00254 -0.00323 -0.00235 -0.00304 -0.00125 -0.00146 -0.00137 -0.00090 -0.00110 -0.00102 -0.00088 -0.00108 -0.00100 0.00202 0.00227 0.00221 0.00161 0.00186 0.00180 0.00169 0.00194 0.00188 0.00283 0.00278 0.00289 0.00271 0.00266 0.00277 0.00296 0.00290 0.00301 -0.00125 0.00008 -0.00060 0.00073 0.00035 -0.00048 -0.00100 -0.00182 0.00069 0.00148 0.00031 0.00110 -0.00174 -0.00213 -0.00132 -0.00172 2.67474 2.68596 2.40118 2.62061 1.92567 1.92430 2.85982 2.92908 2.94530 2.94522 2.62881 2.08760 2.08871 2.08871 2.08827 2.08942 2.08636 2.08937 2.08812 2.08627 2.72710 2.05529 2.61914 2.79278 2.05508 1.86857 2.11531 2.06656 2.10131 1.90342 1.91110 1.91149 1.91379 1.91357 1.91043 2.03576 1.89657 2.35085 1.91251 1.94398 1.94408 1.88374 1.88390 1.89366 1.93778 1.91868 1.93722 1.88998 1.88754 1.89125 1.91853 1.93678 1.93742 1.89036 1.89128 1.88812 1.88301 2.19312 2.20705 1.90488 2.07313 2.30517 1.87174 2.23352 2.17793 2.15054 2.12387 2.00877 -3.13957 0.00071 -0.00060 -3.14135 3.14089 -0.00098 0.00119 -3.14068 3.13864 -0.00120 1.04451 -2.09533 -1.05044 2.09290 -3.13595 -1.05289 1.06391 -1.04347 1.03959 -3.12680 1.05443 3.13749 -1.02890 1.05878 -3.13348 -1.04132 -1.02900 1.06193 -3.12909 -3.12881 -1.03788 1.05428 3.13458 -1.05795 1.04236 -1.06074 1.02993 3.13023 1.03921 3.12987 -1.05301 -0.00056 3.14124 3.13939 -0.00201 0.00018 -3.14091 3.14157 0.00048 0.00026 3.14137 3.14085 -0.00122 -3.13791 0.00396 0.00475 -3.13656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000024 0.009321 0.002932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.363001e-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 1 1 2 3 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 5 10 12 12 24 25 5 6 7 8 9 13 14 15 16 17 18 19 20 21 11 22 11 12 23 1.4154 1.4214 1.2706 1.3868 1.019 1.0183 1.5134 1.5501 1.5587 1.5584 1.391 1.1047 1.1053 1.1053 1.1051 1.1057 1.104 1.1056 1.105 1.104 1.4431 1.0876 1.386 1.4778 1.0875 -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 = 0.0001|-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 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 5 12 12 24 5 5 5 6 6 7 1 1 4 4 4 4 13 13 14 4 4 4 16 16 17 4 4 4 19 19 20 5 5 11 1 1 11 9 9 10 2 2 3 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 24 25 25 6 7 8 7 8 8 4 9 9 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 11 22 22 11 12 12 10 23 23 3 10 10 107.0591 121.1995 118.4072 120.3931 109.0498 109.4946 109.5358 109.6331 109.6514 109.4622 116.6482 108.6666 134.6851 109.574 111.3615 111.3832 107.9522 107.9385 108.5081 111.029 109.9229 110.9972 108.2804 108.1537 108.367 109.924 110.9741 111.0134 108.3095 108.3608 108.1701 107.8925 125.6502 126.4573 109.1414 118.7759 132.0827 107.2404 127.9681 124.7915 123.2167 121.6922 115.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 5 5 24 24 25 25 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 4 4 5 5 22 22 1 1 12 12 1 1 11 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 5 5 10 10 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 4 9 11 12 2 10 2 10 1 9 1 9 1 9 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 22 11 22 10 23 10 23 9 23 9 23 2 3 2 -179.9493 -0.0542 0.0486 -179.9215 179.9473 -0.0922 0.1012 -179.9383 179.9463 0.0861 59.9913 -119.8689 -60.0516 120.0882 -179.6047 -60.2423 61.0363 -59.7353 59.6271 -179.0942 60.4646 179.827 -58.8944 60.5476 -179.665 -59.79 -59.0495 60.7379 -179.3871 -179.3645 -59.5771 60.2979 179.4356 -60.7751 59.5573 -60.9309 58.8584 179.1907 59.3729 179.1623 -60.5054 0.0396 179.975 179.9078 -0.1568 -0.0093 -179.9334 180.0559 0.1319 -0.0245 179.9026 179.9402 -0.1327 -179.6898 0.3491 0.3482 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:6,7,8,11,9,10,5,12,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,11.1/rA:25OO1NCC3CCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s1;s9s10;s2s3s10;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.563450 0.000000 2.725145 2.269419 0.000000 2.402823 5.904481 5.027844 0.000000 1.326063 4.486506 4.026259 1.547715 0.000000 3.479066 6.782381 6.041339 1.544345 2.530381 0.000000 3.475083 6.785896 6.035053 1.544199 2.530430 2.520421 0.000000 2.689641 6.178350 4.748179 1.544555 2.583226 2.485850 2.485625 0.000000 2.247408 4.373674 4.589370 2.611270 1.323371 3.205274 3.207878 3.872631 0.000000 1.358887 2.376726 2.427285 3.551713 2.110116 4.474560 4.471302 4.044558 2.230619 0.000000 2.247604 3.052560 3.760208 3.689018 2.153962 4.396030 4.395693 4.637102 1.415292 1.375460 0.000000 2.383535 1.257705 1.404020 4.773915 3.456053 5.722557 5.718060 4.938922 3.637875 1.422997 2.551915 0.000000 4.370465 7.784684 6.864189 2.195274 3.496865 1.095891 2.773632 2.702537 4.239041 5.472601 5.458574 6.678210 0.000000 3.958178 6.996857 6.595059 2.195491 2.790030 1.096126 2.779607 3.461946 2.996357 4.711583 4.302530 6.056814 1.767763 0.000000 3.443966 6.514443 5.741516 2.191945 2.778470 1.096254 3.486593 2.764151 3.457738 4.364478 4.414085 5.482359 1.772723 1.766895 0.000000 3.954380 7.000061 6.588910 2.195394 2.789890 2.779781 1.096159 3.461812 2.998974 4.708140 4.301893 6.052178 3.129659 2.588922 3.791358 0.000000 4.367321 7.787909 6.858688 2.195183 3.496924 2.773496 1.095921 2.702467 4.241017 5.469952 5.458307 6.674381 2.575620 3.129176 3.786417 1.767870 0.000000 3.437207 6.520975 5.730226 2.191887 2.778797 3.486705 1.096340 2.763742 3.462223 4.358957 4.413815 5.474460 3.786541 3.791408 4.346437 1.766941 1.772782 0.000000 3.781340 7.272147 5.774315 2.196602 3.536064 2.723424 2.723756 1.096162 4.758954 5.132450 5.653418 6.029683 2.477929 3.727472 3.113275 3.727854 2.478438 3.113627 0.000000 2.644308 5.897369 4.337989 2.194614 2.851971 2.744342 3.462066 1.096441 4.129291 3.941604 4.694935 4.664039 3.050382 3.774463 2.568481 4.338437 3.722628 3.778685 1.769126 0.000000 2.641831 5.901426 4.333177 2.194760 2.852750 3.462345 2.743725 1.096426 4.131356 3.940156 4.695623 4.661430 3.722472 4.338633 3.779366 3.773941 3.049656 2.567561 1.769028 1.768415 0.000000 3.286928 5.293612 5.664767 3.028713 2.170518 3.298173 3.303890 4.486194 1.080069 3.281687 2.242726 4.665212 4.257109 2.739146 3.706178 2.746005 4.261535 3.715286 5.222237 4.847865 4.851017 0.000000 3.288631 3.019583 4.331377 4.719057 3.206792 5.322537 5.322767 5.716730 2.242010 2.198016 1.080896 2.969293 6.397336 5.087122 5.315252 5.087070 6.397526 5.315972 6.726173 5.756681 5.757721 2.727900 0.000000 2.403219 3.198907 1.015176 4.449591 3.720697 5.493601 5.483514 3.929885 4.550634 2.645431 4.017838 2.123795 6.212781 6.176507 5.219215 6.167095 6.203836 5.200964 4.903842 3.493217 3.483440 5.624522 4.780585 0.000000 3.739299 2.506627 1.014563 6.022355 5.039981 7.020554 7.016561 5.646760 5.560396 3.356926 4.632438 2.112842 7.822894 7.590871 6.672105 7.586838 7.819395 6.664964 6.634475 5.181008 5.178508 6.628671 5.072080 1.731894 0.000000 1.9831695 0.5525097 0.4778270 -9.95854 -9.93219 -9.91635 -9.90801 -9.88881 -9.88877 -9.88750 -1.08583 -0.94179 -0.81245 -0.76887 -0.76044 -0.70449 -0.62778 -0.62636 -0.59289 -0.57013 -0.51847 -0.51349 -0.48900 -0.45787 -0.44570 -0.42830 -0.39846 -0.39423 -0.38722 -0.37784 -0.35852 -0.35743 -0.34563 -0.34260 -0.33728 -0.32513 -0.30654 -0.30002 -0.29221 -0.27037 -0.21735 -0.21099 -0.19652 -0.06691 0.00847 0.05688 0.07122 0.07682 0.09734 0.10559 0.11359 0.11535 0.12284 0.12970 0.13177 0.14537 0.15341 0.16308 0.16996 0.17010 0.17360 0.19057 0.20355 0.21324 0.22001 0.23752 0.23975 0.24625 0.25752 0.26472 0.27149 0.27503 0.29194 0.29813 0.31938 0.32514 0.34166 0.35054 0.35634 0.37374 0.37710 0.38131 0.38744 0.39623 0.41274 0.41818 0.43230 0.43935 0.46630 0.48990 0.49657 0.51055 0.52521 0.53305 0.55080 0.58044 0.58177 0.63622 0.65552 0.68344 0.74895 0.76210 0.76837 0.79619 0.80641 0.81618 0.86655 0.89689 0.90187 0.93379 0.93843 0.94795 0.95662 0.99649 1.03102 1.05135 1.07245 1.08359 1.08915 1.11555 1.13568 1.14364 1.15468 1.17346 1.18942 1.26614 1.29336 1.34371 1.41001 1.42753 1.69245 1.78746 22.33690 22.43138 22.54911 22.58349 22.62714 22.64393 22.65905 22.69174 22.77669 31.46146 41.51614 41.57347 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.85068 -18.71973 -14.00685 -10.00043 -9.96505 -9.95854 -9.93219 -9.91635 -9.90801 -9.88881 -9.88877 -9.88750 -1.08583 -0.94179 -0.81245 -0.76887 -0.76044 -0.70449 -0.62778 -0.62636 -0.59289 -0.57013 -0.51847 -0.51349 -0.48900 -0.45787 -0.44570 -0.42830 -0.39846 -0.39423 -0.38722 -0.37784 -0.35852 -0.35743 -0.34563 -0.34260 -0.33728 -0.32513 -0.30654 -0.30002 -0.29221 -0.27037 -0.21735 -0.21099 -0.19652 -0.06691 0.00847 0.05688 0.07122 0.07682 0.09734 0.10559 0.11359 0.11535 0.12284 0.12970 0.13177 0.14537 0.15341 0.16308 0.16996 0.17010 0.17360 0.19057 0.20355 0.21324 0.22001 0.23752 0.23975 0.24625 0.25752 0.26472 0.27149 0.27503 0.29194 0.29813 0.31938 0.32514 0.34166 0.35054 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2.680625 1.391000 3.035058 3.695245 3.696958 0.000000 1.421378 2.402353 2.417684 3.695637 2.281242 4.760858 4.273863 4.275649 2.277955 0.000000 2.287613 3.074669 3.766668 3.794825 2.291480 4.431281 4.610019 4.612238 1.443106 1.385978 0.000000 2.495304 1.270611 1.386781 4.973567 3.675121 6.169931 5.347860 5.349096 3.740186 1.477806 2.617301 0.000000 4.651663 8.137633 7.336630 2.184167 3.454786 1.104696 2.769700 2.775933 4.130821 5.735543 5.508849 7.095673 0.000000 4.103771 7.198263 6.813175 2.207400 2.762293 1.105275 2.796323 3.517013 2.973979 4.874597 4.367314 6.307790 1.787362 0.000000 4.109556 7.208901 6.816241 2.207700 2.769065 1.105308 3.517242 2.790881 2.986303 4.883435 4.379185 6.315558 1.787233 1.794143 0.000000 3.357492 6.550077 5.590753 2.210666 2.775818 2.788837 1.105079 3.518123 3.658369 4.394011 4.554960 5.493862 3.119799 2.588506 3.815953 0.000000 4.017933 7.575109 6.229811 2.196984 3.469563 2.786038 1.105690 2.778203 4.645426 5.337890 5.658066 6.390090 2.556286 3.147299 3.800713 1.791724 0.000000 2.701225 6.038061 4.529646 2.209472 2.768801 3.511392 1.104030 2.799832 4.048983 4.004555 4.659770 4.826516 3.788685 3.812461 4.380499 1.788948 1.791853 0.000000 4.017746 7.577457 6.225103 2.196676 3.469748 2.787703 2.776424 1.105642 4.647401 5.338621 5.659991 6.389944 2.564890 3.804993 3.141043 3.793240 2.550500 3.135838 0.000000 3.361589 6.559491 5.588428 2.209620 2.777286 2.786487 3.517670 1.104999 3.662002 4.399386 4.560460 5.498830 3.126282 3.810759 2.579942 4.382934 3.793414 3.821937 1.791949 0.000000 2.700931 6.039961 4.524058 2.209379 2.767683 3.511466 2.801688 1.104014 4.048630 4.004306 4.659672 4.825800 3.794240 4.380222 3.807767 3.822845 3.141186 2.603317 1.791730 1.789055 0.000000 3.330092 5.339528 5.700220 3.095078 2.209363 2.877261 4.175401 4.176565 1.087613 3.329283 2.265121 4.764836 3.963039 2.620650 2.634755 4.025333 4.997551 4.747977 4.999787 4.027182 4.747230 0.000000 3.333582 3.001109 4.327857 4.830456 3.347563 5.310872 5.646490 5.649558 2.279528 2.196280 1.087501 3.003842 6.409392 5.141917 5.155414 5.497593 6.695385 5.710548 6.698285 5.504612 5.711157 2.758502 0.000000 2.346953 3.249403 1.019024 4.509984 3.749649 5.991215 4.538086 4.531474 4.512103 2.583832 3.963844 2.103726 6.677517 6.343261 6.343350 4.967351 5.402488 3.700524 5.394754 4.960009 3.691113 5.595902 4.725410 0.000000 3.767339 2.572716 1.018295 6.148220 5.164928 7.561437 6.213383 6.210622 5.597323 3.351176 4.645724 2.074537 8.331913 7.823435 7.826663 6.506355 7.122052 5.384670 7.117638 6.505095 5.379940 6.669318 5.074247 1.767854 0.000000 1.9613446 0.5264424 0.4577947 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4574 LenP2D= 15879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.56D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.898678155715 -554.806151995053 0.092526160663 -555.077037563988 -0.270885568935 -555.040696850472 0.036340713515 -555.185180667045 -0.144483816572 -555.221528054861 -0.036347387816 -555.222375551851 -0.000847496991 -555.222709535419 -0.000333983568 -555.222722464403 -0.000012928984 -555.222723355347 -0.000000890944 -555.222727323351 -0.000003968004 -555.222727398844 -0.000000075494 -555.222727379180 0.000000019665 -555.222727489379 -0.000000110200 -555.222727491426 -0.000000002046 -555.222727491606 -0.000000000180 -555.222727491650 -0.000000000044 -555.222727491641 0.000000000009 -555.222727492 18 5.534348215280e+02 -2.724822269312e+03 9.014332596725e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255326. IVT= 84592 IEndB= 84592 NGot= 4160749568 MDV= 4103082431 LenX= 4103082431 LenY= 4103060674 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78222669e+00 -6.11401516e-01 -1.14370684e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015912750 -0.029721423 -0.000179651 -0.015433486 0.024680808 -0.000724211 0.020308656 -0.000211792 -0.000723325 0.005150232 0.000840503 0.000163350 0.129589581 -0.061328097 0.000209476 -0.002207659 0.006328981 0.002344179 -0.002204790 0.006369933 -0.002520863 -0.010882310 -0.000717720 0.000040382 -0.013196275 0.054170361 -0.000078303 -0.039763650 0.014913870 -0.000698983 -0.021039518 0.017591866 -0.000021949 -0.038151444 -0.038996784 0.002213549 0.005076195 -0.003416624 -0.001574959 0.000873912 0.006594890 0.000337063 -0.003003529 -0.002023102 0.004932490 0.000878124 0.006570913 -0.000387515 0.005053704 -0.003399880 0.001596909 -0.002985173 -0.002049049 -0.004876188 0.006234431 0.001434646 0.000001352 -0.002944191 -0.002320444 0.004590367 -0.002955270 -0.002340826 -0.004577327 0.003370892 0.001519032 0.000023498 -0.005188343 0.000885890 0.000002542 0.005054446 -0.001293273 -0.000148930 -0.005721787 0.005917322 0.000057045 0.129589581 0.020764215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -555.251569911041 -555.251882061648 -0.000312150607 -555.251882495462 -0.000000433814 -555.251882021086 0.000000474376 -555.251852160270 0.000029860817 -555.251851930323 0.000000229947 -555.251852364160 -0.000000433838 -555.251852459427 -0.000000095267 -555.251852477981 -0.000000018554 -555.251852479851 -0.000000001870 -555.251852479962 -0.000000000111 -555.251852479973 -0.000000000011 -555.251852479969 0.000000000004 -555.251852480 13 5.525399000983e+02 -2.698678957544e+03 8.890203689504e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255326. IVT= 84592 IEndB= 84592 NGot= 4160749568 MDV= 4103082431 LenX= 4103082431 LenY= 4103060674 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= 10731 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 O O O O O O O O O O O O O O O O O O O O O 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 -18.835354 -18.728541 -14.017625 -10.008880 -9.968354 -9.962146 -9.939416 -9.916445 -9.913206 -9.896207 -9.893307 -9.893293 -1.021389 -0.939104 -0.824977 -0.763242 -0.737013 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13237 0.85929 0.95057 0.90805 0.99613 1.20857 1.21758 0.20190 0.39844 0.43659 1.13253 0.85919 0.97423 0.85684 1.09528 1.17614 1.10157 0.26990 0.39685 0.40108 1.15912 0.83131 0.82566 0.72510 1.00054 1.01709 1.12476 0.21585 0.27535 0.45305 1.17436 0.81397 0.72597 0.51978 0.84188 0.86669 0.86763 0.05069 0.00071 0.00140 1.17454 0.81386 0.77447 0.36825 0.82304 0.84971 0.82039 -0.15004 -0.01170 0.14425 1.17425 0.81427 0.72409 0.71091 0.89011 0.90222 0.91325 0.19554 0.18432 0.20620 1.17428 0.81427 0.72593 0.70180 0.92189 0.92624 0.85009 0.21928 0.23938 0.12410 1.17428 0.81427 0.72597 0.70169 0.92514 0.85967 0.91359 0.22136 0.14431 0.21699 1.17431 0.81415 0.74578 0.55083 0.90049 0.89719 0.84659 0.04376 0.17817 0.24448 1.17443 0.81395 0.77389 0.33910 0.78376 0.86891 0.88957 -0.08951 0.06274 0.17090 1.17436 0.81414 0.75332 0.52545 0.91492 0.89518 0.81437 0.09758 0.15502 0.19960 1.17452 0.81405 0.78882 0.23818 0.89388 0.82467 0.77816 0.11424 0.10720 0.15284 0.51034 0.27020 0.51085 0.27051 0.51081 0.27059 0.51016 0.26795 0.51054 0.27409 0.51045 0.26396 0.51055 0.27401 0.51022 0.26803 0.51047 0.26401 0.51215 0.22664 0.50771 0.21254 0.48788 0.17529 0.48835 0.17722 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.309488 -0.263606 -0.627828 0.136916 0.393231 -0.715165 -0.697264 -0.697276 -0.395742 0.212254 -0.343938 0.113433 0.219456 0.218645 0.218599 0.221890 0.215370 0.225587 0.215440 0.221752 0.225518 0.261215 0.279746 0.336825 0.334427 0.00000 1.76374376e+00 -6.87979806e-01 -2.33698743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4830 -1.7487 -0.5940 4.8485 -82.2850 -65.5495 -70.5338 7.4898 3.7848 5.8749 -9.4956 7.2400 2.2556 7.4898 3.7848 5.8749 51.6352 8.1068 -4.8493 -21.9270 -28.1938 -13.1063 -14.8636 1.1335 -4.1107 -11.6760 -2654.5655 -506.7529 -370.6506 129.5853 -45.5662 53.3775 -45.9148 -75.1075 -75.9895 -444.2028 -443.4548 -130.7467 14.5879 -10.8010 25.3667 0 -555.2518525 4.793E-9 4.569E-5 -7.0597399,5.382741,1.6769989,5.568491,2.8139287,4.3678604 C01 [X(C9H13N1O2)] 1.7637438 -0.6879798 -0.2336987 @ -0.000000634 -0.000094316 0.000132643 -0.000045136 0.000024004 0.000037563 -0.000007733 0.000031781 -0.000038489 0.000007622 0.000095290 -0.000102315 0.000061665 -0.000076358 -0.000086031 -0.000065210 -0.000095150 0.000001752 0.000020075 0.000005268 0.000055400 0.000015357 -0.000073303 0.000038684 -0.000039843 0.000077746 0.000144778 0.000036661 0.000050314 -0.000039053 -0.000004789 0.000053575 -0.000092989 0.000010852 -0.000059477 -0.000051761 0.000014347 0.000024800 -0.000006673 0.000049948 0.000022256 0.000004878 -0.000007531 0.000020284 -0.000007163 -0.000008931 -0.000006316 0.000007408 -0.000018246 -0.000011705 -0.000013356 -0.000014461 -0.000001398 -0.000013745 0.000001507 0.000015115 0.000003936 -0.000002637 0.000011234 -0.000008735 0.000015320 0.000011683 -0.000019448 -0.000010073 0.000008397 -0.000012459 -0.000012780 -0.000033689 0.000049379 0.000004387 0.000001843 0.000009923 0.000000262 -0.000001879 0.000005874 154.10179999999997 AuxInfo=1/0/N:6,7,8,11,9,10,5,12,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,11.1/rA:25OO1NCC3CCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s1;s9s10;s2s3s10;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000045692 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:6,7,8,11,9,10,5,12,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,11.1/rA:25OO1NCC3CCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s1;s9s10;s2s3s10;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22527.inp" -scrdir="/scratch/" chk=000045692-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000045692 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000220 0.000064 0.017143 0.005236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.453070e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 701.8668362385 146 340 146 45 45 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 25 25 25 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 0 154.10179999999997 AuxInfo=1/0/N:6,7,8,11,9,10,5,12,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,11.1/rA:25OO1NCC3CCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s1;s9s10;s2s3s10;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.663504 0.000000 2.750142 2.338409 0.000000 2.493002 6.081081 5.152613 0.000000 1.415407 4.682949 4.146714 1.513356 0.000000 3.807725 7.152313 6.549006 1.550110 2.494879 0.000000 3.003367 6.508095 5.288712 1.558726 2.508842 2.540892 0.000000 3.004582 6.511922 5.285351 1.558401 2.509212 2.540911 2.544982 0.000000 2.280032 4.433013 4.619946 2.680625 1.390999 3.035058 3.695245 3.696958 0.000000 1.421377 2.402354 2.417685 3.695637 2.281242 4.760857 4.273862 4.275649 2.277954 0.000000 2.287613 3.074670 3.766668 3.794825 2.291481 4.431281 4.610019 4.612237 1.443106 1.385978 0.000000 2.495304 1.270612 1.386781 4.973568 3.675121 6.169931 5.347860 5.349095 3.740186 1.477806 2.617302 0.000000 4.651662 8.137633 7.336630 2.184166 3.454785 1.104695 2.769699 2.775934 4.130821 5.735543 5.508848 7.095672 0.000000 4.103770 7.198263 6.813175 2.207400 2.762292 1.105275 2.796323 3.517013 2.973978 4.874596 4.367314 6.307790 1.787361 0.000000 4.109555 7.208902 6.816241 2.207700 2.769065 1.105308 3.517242 2.790881 2.986303 4.883435 4.379185 6.315558 1.787233 1.794143 0.000000 3.357492 6.550077 5.590753 2.210666 2.775818 2.788836 1.105079 3.518123 3.658368 4.394011 4.554960 5.493862 3.119798 2.588506 3.815953 0.000000 4.017932 7.575109 6.229810 2.196983 3.469562 2.786037 1.105690 2.778203 4.645425 5.337889 5.658066 6.390090 2.556285 3.147299 3.800712 1.791725 0.000000 2.701224 6.038060 4.529646 2.209472 2.768800 3.511391 1.104030 2.799832 4.048982 4.004554 4.659770 4.826516 3.788684 3.812461 4.380498 1.788947 1.791852 0.000000 4.017746 7.577458 6.225102 2.196676 3.469748 2.787703 2.776424 1.105642 4.647401 5.338620 5.659991 6.389944 2.564890 3.804993 3.141043 3.793240 2.550500 3.135837 0.000000 3.361589 6.559492 5.588428 2.209620 2.777286 2.786486 3.517670 1.104999 3.662002 4.399386 4.560460 5.498830 3.126282 3.810759 2.579941 4.382934 3.793414 3.821937 1.791949 0.000000 2.700932 6.039962 4.524058 2.209379 2.767683 3.511466 2.801688 1.104014 4.048630 4.004306 4.659672 4.825800 3.794240 4.380222 3.807767 3.822845 3.141186 2.603317 1.791730 1.789055 0.000000 3.330092 5.339528 5.700220 3.095079 2.209364 2.877262 4.175402 4.176566 1.087613 3.329282 2.265121 4.764836 3.963039 2.620650 2.634756 4.025332 4.997552 4.747977 4.999787 4.027183 4.747230 0.000000 3.333582 3.001110 4.327858 4.830457 3.347563 5.310872 5.646490 5.649558 2.279528 2.196280 1.087501 3.003842 6.409391 5.141917 5.155413 5.497594 6.695385 5.710548 6.698286 5.504613 5.711158 2.758501 0.000000 2.346954 3.249403 1.019024 4.509985 3.749649 5.991215 4.538086 4.531474 4.512103 2.583833 3.963844 2.103726 6.677516 6.343261 6.343350 4.967352 5.402487 3.700524 5.394754 4.960010 3.691113 5.595902 4.725410 0.000000 3.767339 2.572716 1.018294 6.148220 5.164928 7.561437 6.213382 6.210622 5.597323 3.351176 4.645724 2.074537 8.331913 7.823435 7.826662 6.506355 7.122051 5.384669 7.117638 6.505095 5.379940 6.669318 5.074247 1.767853 0.000000 C9H13NO2 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 0 154.10179999999997 AuxInfo=1/0/N:6,7,8,11,9,10,5,12,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,11.1/rA:25OO1NCC3CCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s1;s9s10;s2s3s10;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9613445 0.5264424 0.4577947 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= 4851 NPrTT= 24601 LenC2= 4574 LenP2D= 15879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.56D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.942955104175 -554.815724162826 0.127230941349 -555.101942776438 -0.286218613611 -555.113381389653 -0.011438613215 -555.235543573595 -0.122162183942 -555.249987037028 -0.014443463433 -555.251393895268 -0.001406858240 -555.251685944718 -0.000292049450 -555.251699159701 -0.000013214983 -555.251700515994 -0.000001356293 -555.251875233145 -0.000174717151 -555.251875338058 -0.000000104913 -555.251875376465 -0.000000038407 -555.251875472816 -0.000000096351 -555.251875492320 -0.000000019504 -555.251875493126 -0.000000000807 -555.251875493233 -0.000000000107 -555.251875493252 -0.000000000018 -555.251875493252 -0.000000000001 -555.251875493 19 5.525397347932e+02 -2.698678671214e+03 8.890202246896e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178142. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 2.77D+02 1.36D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 1.25D+02 2.61D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 4.51D-01 7.11D-02. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 1.57D-04 1.49D-03. 44 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 1.43D-08 1.65D-05. 4 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 1.25D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 4.70D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 350 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.678 -1.059 114.239 0.052 0.010 70.466 259.360 7.260 226.213 0.238 0.042 106.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT878.500S 2017-05-14T18:10:44.000+02:00 -18.83536 -18.72854 -14.01762 -10.00888 -9.96836 -9.96215 -9.93942 -9.91645 -9.91321 -9.89622 -9.89331 -9.89329 -1.02139 -0.93910 -0.82498 -0.76325 -0.73702 -0.68505 -0.62902 -0.62543 -0.58807 -0.55338 -0.51838 -0.49952 -0.49178 -0.45824 -0.42711 -0.41506 -0.39858 -0.39347 -0.37747 -0.36981 -0.35700 -0.34974 -0.34174 -0.33951 -0.33567 -0.32838 -0.31213 -0.30194 -0.29722 -0.25748 -0.22495 -0.20709 -0.20340 -0.07077 -0.00032 0.04998 0.06086 0.07383 0.08567 0.10125 0.10708 0.11282 0.11687 0.12801 0.13526 0.13888 0.14250 0.15630 0.15907 0.16154 0.17918 0.18575 0.19438 0.20282 0.20326 0.23025 0.23334 0.23445 0.24347 0.26885 0.27561 0.28176 0.28471 0.30895 0.30920 0.31338 0.31691 0.34187 0.35484 0.35699 0.37324 0.37779 0.39462 0.39918 0.40013 0.40607 0.40888 0.43941 0.46940 0.47138 0.49128 0.49476 0.50831 0.51154 0.53967 0.57629 0.58835 0.61400 0.64967 0.66964 0.70924 0.74215 0.76151 0.79486 0.79830 0.81029 0.82501 0.89040 0.91756 0.93006 0.94306 0.95177 0.96515 0.99884 1.01679 1.04132 1.07632 1.07754 1.09439 1.12119 1.13089 1.13812 1.13991 1.17808 1.21828 1.25449 1.27455 1.33900 1.36852 1.42806 1.67685 1.78642 22.33210 22.43793 22.53762 22.57336 22.61082 22.62135 22.63749 22.69362 22.74360 31.45014 41.52731 41.56380 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.309500 -0.263625 -0.627915 0.137191 0.393159 -0.715254 -0.697331 -0.697432 -0.395856 0.212325 -0.344015 0.113507 0.219497 0.218673 0.218630 0.221890 0.215367 0.225589 0.215459 0.221764 0.225532 0.261279 0.279773 0.336863 0.334430 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.309500 -0.263625 0.043377 0.137191 0.393159 -0.058454 -0.034485 -0.034677 -0.134577 0.212325 -0.064242 0.113507 0.00000 -1.74625020e+00 -7.67182490e-01 -5.85118650e-03 1.49677866e+02 -1.05895082e+00 1.14238911e+02 5.19564287e-02 1.02645550e-02 7.04659796e+01 -4.7802 -3.3229 -0.0006 -0.0006 -0.0004 10.3769 41.5013 70.0405 109.7969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.8750 70.0335 109.7966 117.8532 185.9559 205.1580 211.7800 259.9849 262.4326 284.1608 323.1408 326.0181 394.7831 415.3833 432.8391 524.1935 527.3485 549.2280 579.1026 607.2242 641.6786 682.7832 729.9886 813.2349 823.1329 896.0323 908.8161 919.8979 920.9671 934.4179 947.5877 1010.7030 1021.9942 1029.1524 1052.3046 1097.4418 1140.0833 1184.4625 1204.7069 1224.3095 1275.1002 1326.3230 1355.3366 1370.4155 1373.5257 1398.4624 1455.2211 1469.3074 1469.3626 1476.6644 1480.2674 1493.0428 1542.0641 1573.8191 1598.0000 1624.3235 2978.1506 2978.6019 2983.0004 3074.9077 3077.5538 3078.4620 3084.3226 3087.3055 3091.2410 3228.9100 3247.4696 3524.1106 3683.2647 3.2364 5.4639 4.0781 4.3261 3.3047 1.0979 2.9997 1.1195 1.0450 3.3278 2.5911 2.5430 3.7229 3.1370 3.2748 3.7701 1.4359 1.1590 3.7760 2.5175 3.7219 4.8526 6.1705 2.8675 1.2990 1.4020 5.7841 6.4812 1.7473 1.6653 1.2052 1.3737 1.3889 1.3346 1.9676 4.0169 3.9267 1.5762 2.9299 2.8031 3.3544 3.5393 4.6679 1.1848 1.1997 1.2104 1.0494 1.0480 1.0477 1.0558 1.0499 1.1438 5.2077 1.9442 5.3942 2.5674 1.0346 1.0345 1.0355 1.1008 1.1003 1.1005 1.0991 1.1004 1.0997 1.0940 1.1035 1.0443 1.1050 0.0032 0.0158 0.0290 0.0354 0.0673 0.0272 0.0793 0.0446 0.0424 0.1583 0.1594 0.1592 0.3419 0.3189 0.3615 0.6104 0.2353 0.2060 0.7461 0.5469 0.9029 1.3329 1.9373 1.1174 0.5185 0.6632 2.8147 3.2313 0.8732 0.8567 0.6376 0.8268 0.8547 0.8328 1.2837 2.8504 3.0071 1.3029 2.5054 2.4755 3.2134 3.6683 5.0520 1.3110 1.3335 1.3947 1.3093 1.3330 1.3328 1.3565 1.3555 1.5023 7.2963 2.8372 8.1158 3.9910 5.4065 5.4074 5.4288 6.1323 6.1403 6.1450 6.1606 6.1794 6.1912 6.7204 6.8564 7.6418 8.8320 1.2603 5.4088 3.0225 7.5771 0.3636 0.1611 8.4006 0.2820 0.0008 1.5623 0.4147 2.8864 1.4582 0.0010 3.0660 1.3628 151.4698 107.0710 2.5795 33.7483 14.9582 0.0238 33.2500 5.4385 51.1707 2.4700 2.9155 19.6666 2.3576 3.6716 0.0224 19.8971 0.0850 11.6931 1.2888 25.7754 12.7368 5.3718 7.8411 8.0109 74.2663 35.5487 151.2372 18.3202 19.8230 3.7463 0.3829 0.8807 0.4428 12.3809 15.0933 2.5739 103.3677 105.0289 131.1555 273.4918 27.0778 30.2035 25.9439 1.3755 4.6682 32.3531 85.0422 17.9552 48.5825 2.9764 0.9347 40.3427 44.6808 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.19 0.07 -0.15 -0.10 -0.07 0.15 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 0.04 0.00 0.00 0.21 0.07 -0.09 0.25 -0.07 0.09 0.24 0.10 -0.25 -0.03 0.07 -0.16 -0.11 0.08 -0.14 -0.22 -0.07 0.16 -0.11 -0.10 0.26 -0.03 -0.08 0.14 -0.23 0.00 0.00 -0.17 0.00 0.00 -0.19 0.00 0.00 0.30 0.00 0.00 0.27 0.00 0.00 -0.08 0.00 0.00 0.40 0.00 0.00 -0.18 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.14 0.15 0.01 0.04 -0.15 -0.01 0.04 0.00 0.00 -0.18 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 0.07 0.00 0.00 0.25 0.10 0.00 0.13 -0.10 0.00 0.13 0.26 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