Gaussian 09 GINC-KIMIK2070 CBGUSER 000237948 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:8,6,4,12,13,5,10,11,7,9,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,12.1/rA:28OO1NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s3;s3;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25530.inp" -scrdir="/scratch/" chk=000237948.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000237948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 7 9 9 9 10 11 5 6 14 15 7 16 17 8 18 19 20 21 22 23 24 12 25 13 26 13 27 28 1.4776 1.3719 1.2093 1.4165 1.4279 1.426 1.5328 1.5354 1.1078 1.1078 1.5228 1.1094 1.1094 1.5265 1.108 1.108 1.103 1.103 1.0961 1.0961 1.0963 1.3765 1.0766 1.3767 1.0762 1.4451 1.0731 1.0729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 9 9 10 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 1 1 1 5 5 20 6 6 6 22 22 23 1 1 2 3 3 12 3 3 13 10 10 13 11 11 12 1 3 3 3 4 4 4 4 4 4 5 5 5 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 13 13 13 9 10 11 11 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 2 3 3 12 25 25 13 26 26 13 27 27 12 28 28 115.2827 124.4628 127.1905 108.3467 111.1748 110.1601 110.1598 109.6781 109.6775 105.8521 110.6351 110.6383 110.6378 109.7943 109.7871 105.2142 111.5582 109.9263 109.9256 109.7206 109.7203 105.8292 102.6632 107.7696 107.7605 113.9333 113.9335 110.1596 111.7384 111.7391 111.1283 107.3849 107.3031 107.3025 124.7219 109.36 125.9181 107.3818 120.9561 131.6622 107.4795 120.8684 131.6521 108.4384 126.9752 124.5863 108.3536 127.0726 124.5738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 9 9 9 7 7 10 10 11 11 9 9 11 11 9 9 10 10 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 3 3 25 25 3 3 26 26 10 10 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 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 12 12 12 12 13 13 13 13 13 13 13 13 5 20 21 2 3 1 2 1 2 12 25 12 25 13 26 13 26 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 20 21 1 20 21 1 20 21 22 23 24 22 23 24 22 23 24 13 27 13 27 12 28 12 28 11 28 11 28 -179.9314 -59.3593 59.5003 0.0064 -179.9949 -179.9962 0.0025 0.0033 -179.998 -179.9994 -0.0006 0.001 179.9998 -179.9987 0.0005 0.0009 -179.9999 179.9604 58.0557 -58.1443 58.164 -63.7407 -179.9407 -58.2441 179.8513 63.6512 -179.9949 -58.0473 58.0584 -57.9183 64.0293 -179.865 57.9292 179.8769 -64.0175 179.8517 63.6236 -63.9309 -57.7492 -173.9772 58.4682 57.458 -58.7701 173.6754 -60.1952 60.1547 179.9796 177.7385 -61.9116 57.9133 61.8699 -177.7802 -57.9553 -0.0025 179.9996 179.999 0.001 -0.0024 179.9998 179.9986 0.0007 0.0031 -179.999 -179.9989 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 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= 5886 NPrTT= 29721 LenC2= 5177 LenP2D= 17169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.92D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00332 0.00416 0.00464 0.00664 0.01368 0.01474 0.01566 0.01685 0.01718 0.01934 0.01947 0.02009 0.02063 0.02142 0.03483 0.03504 0.03672 0.04789 0.04800 0.04831 0.05331 0.05504 0.05549 0.05721 0.07981 0.08331 0.08360 0.10901 0.12070 0.12199 0.12226 0.13281 0.13484 0.16000 0.16000 0.16000 0.16000 0.16003 0.16052 0.21371 0.21901 0.21910 0.22038 0.23016 0.23236 0.24832 0.24969 0.26729 0.27754 0.28894 0.29381 0.29805 0.31050 0.32599 0.32660 0.32811 0.32814 0.32833 0.32835 0.33349 0.33361 0.34053 0.34107 0.34113 0.35646 0.36417 0.36574 0.36831 0.36920 0.38185 0.39392 0.39961 0.42387 0.46188 0.49130 0.50918 0.84612 RFO step: Lambda=-2.27711730D-06. 1 2 3 0.00256643 0.00000506 0.00000000 0.00000238 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.82783 2.62541 2.36353 2.66946 2.67090 2.67277 2.92305 2.92116 2.09751 2.09755 2.88639 2.09206 2.09205 2.91682 2.09568 2.09564 2.08941 2.08941 2.09090 2.09091 2.08880 2.62449 2.05378 2.62551 2.05139 2.74622 2.05771 2.05799 2.00779 2.15104 2.22504 1.90711 1.96606 1.91471 1.91459 1.90447 1.90444 1.85628 1.94716 1.91729 1.91729 1.90617 1.90584 1.86835 1.96839 1.90557 1.90547 1.91255 1.91264 1.85580 1.86693 1.89012 1.88994 1.96145 1.96157 1.89134 1.93826 1.93818 1.94409 1.87861 1.88096 1.88098 2.18757 1.92673 2.16888 1.87707 2.09566 2.31045 1.87505 2.10201 2.30613 1.88192 2.19317 2.20809 1.88362 2.19199 2.20758 -3.13731 -1.01943 1.02796 0.00128 -3.14151 -3.14021 0.00020 0.00138 -3.14139 -3.14151 0.00013 0.00009 -3.14146 3.14141 0.00002 -0.00018 -3.14158 -3.14031 1.02646 -1.02431 1.01774 -1.09867 3.13374 -1.01529 -3.13170 1.10071 3.14154 -1.01113 1.01098 -1.01072 1.11979 -3.14128 1.01078 3.14129 -1.11978 3.14128 1.06915 -1.06993 -1.01905 -3.09118 1.05293 1.01864 -1.05349 3.09062 -1.04574 1.04405 3.14073 3.11086 -1.08253 1.01415 1.08078 -3.11262 -1.01594 0.00004 3.14158 3.14158 -0.00006 0.00020 -3.14141 3.14157 -0.00004 -0.00015 3.14146 3.14149 -0.00009 0.00003 -0.00046 0.00033 -0.00054 0.00018 0.00013 0.00022 -0.00001 -0.00003 -0.00003 0.00001 -0.00006 -0.00006 0.00008 -0.00002 -0.00002 -0.00003 -0.00002 -0.00007 -0.00007 -0.00004 -0.00002 -0.00002 -0.00005 0.00001 -0.00019 -0.00006 -0.00005 0.00027 0.00020 -0.00014 -0.00006 0.00009 -0.00004 -0.00004 -0.00001 -0.00002 0.00002 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00012 -0.00007 -0.00007 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00012 -0.00017 0.00004 -0.00009 0.00006 0.00003 0.00000 0.00008 -0.00008 0.00012 -0.00020 0.00008 0.00003 -0.00017 0.00014 0.00001 0.00005 -0.00004 -0.00003 0.00004 -0.00004 0.00003 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00010 -0.00019 0.00044 -0.00035 0.00005 -0.00006 0.00034 -0.00002 -0.00007 -0.00007 -0.00013 -0.00010 -0.00010 0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00019 -0.00019 -0.00016 0.00004 -0.00020 0.00006 -0.00016 -0.00033 -0.00025 -0.00025 0.00011 0.00010 0.00002 -0.00012 0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00001 -0.00049 -0.00010 -0.00009 0.00024 0.00024 0.00024 -0.00003 0.00005 0.00005 -0.00009 -0.00008 0.00011 0.00009 0.00011 0.00009 0.00006 0.00006 -0.00040 -0.00008 -0.00008 -0.00003 0.00000 0.00010 0.00010 -0.00078 0.00087 -0.00009 0.00006 -0.00008 0.00002 0.00002 0.00012 -0.00014 -0.00003 -0.00050 0.00053 0.00007 -0.00062 0.00055 0.00021 0.00040 0.00004 0.00014 -0.00008 0.00015 -0.00007 0.00015 -0.00007 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00014 0.00023 0.00005 0.00015 0.00024 0.00006 0.00014 0.00023 0.00005 0.00002 -0.00008 0.00011 0.00003 -0.00006 0.00013 -0.00001 -0.00010 0.00009 0.00017 -0.00006 0.00037 -0.00011 -0.00034 0.00010 0.00045 0.00022 0.00065 0.00002 -0.00009 -0.00004 0.00003 -0.00008 -0.00002 0.00000 -0.00011 -0.00006 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00100 0.00048 -0.00142 0.00044 0.00035 0.00068 -0.00004 -0.00006 -0.00005 -0.00002 -0.00016 -0.00016 0.00031 -0.00004 -0.00005 -0.00005 -0.00003 -0.00013 -0.00012 -0.00009 -0.00002 0.00003 -0.00010 0.00012 -0.00048 -0.00007 -0.00003 0.00089 0.00070 -0.00070 0.00000 0.00039 -0.00038 -0.00033 0.00011 0.00010 0.00010 -0.00043 -0.00023 -0.00021 0.00042 0.00041 0.00006 0.00009 0.00011 0.00010 -0.00010 -0.00009 -0.00013 0.00051 -0.00053 -0.00052 0.00034 0.00030 -0.00017 0.00002 0.00001 0.00004 0.00005 -0.00006 -0.00006 0.00080 -0.00101 0.00022 -0.00044 0.00027 0.00016 -0.00003 0.00051 -0.00049 0.00051 -0.00122 0.00071 -0.00005 -0.00105 0.00109 0.00141 0.00182 0.00105 -0.00209 0.00296 -0.00258 0.00240 -0.00207 0.00291 -0.00001 0.00014 -0.00045 -0.00029 0.00019 -0.00021 0.00064 0.00025 0.00089 0.00079 0.00098 0.00076 0.00066 0.00085 0.00105 0.00095 0.00114 0.00021 0.00023 0.00019 0.00007 0.00008 0.00005 0.00030 0.00031 0.00028 0.00077 0.00090 0.00064 0.00050 0.00062 0.00036 0.00104 0.00116 0.00090 -0.00025 -0.00017 -0.00022 -0.00039 -0.00031 -0.00035 -0.00013 -0.00005 -0.00010 0.00008 0.00021 -0.00010 0.00003 -0.00058 -0.00034 -0.00012 0.00012 0.00031 0.00007 0.00019 -0.00005 0.00007 -0.00119 0.00092 -0.00177 0.00049 0.00029 0.00103 -0.00005 -0.00013 -0.00012 -0.00015 -0.00026 -0.00025 0.00037 -0.00009 -0.00011 -0.00010 -0.00008 -0.00032 -0.00031 -0.00025 0.00002 -0.00017 -0.00004 -0.00005 -0.00081 -0.00032 -0.00028 0.00100 0.00079 -0.00068 -0.00012 0.00042 -0.00036 -0.00031 0.00007 0.00007 0.00009 -0.00092 -0.00032 -0.00030 0.00066 0.00064 0.00030 0.00005 0.00017 0.00015 -0.00018 -0.00017 -0.00002 0.00060 -0.00041 -0.00043 0.00041 0.00036 -0.00057 -0.00006 -0.00008 0.00001 0.00004 0.00004 0.00004 0.00002 -0.00014 0.00012 -0.00038 0.00019 0.00019 -0.00001 0.00064 -0.00063 0.00048 -0.00172 0.00124 0.00003 -0.00167 0.00164 0.00162 0.00222 0.00109 -0.00195 0.00287 -0.00243 0.00233 -0.00192 0.00284 0.00000 0.00015 -0.00043 -0.00028 0.00016 -0.00021 0.00061 0.00024 0.00103 0.00102 0.00103 0.00091 0.00090 0.00091 0.00119 0.00118 0.00119 0.00023 0.00015 0.00030 0.00010 0.00002 0.00018 0.00029 0.00021 0.00037 0.00094 0.00083 0.00101 0.00039 0.00028 0.00045 0.00149 0.00138 0.00155 -0.00024 -0.00027 -0.00026 -0.00035 -0.00039 -0.00038 -0.00013 -0.00016 -0.00016 0.00009 0.00020 -0.00009 0.00002 -0.00054 -0.00032 -0.00012 0.00011 0.00029 0.00006 0.00018 -0.00005 2.82790 2.62422 2.36444 2.66769 2.67139 2.67306 2.92407 2.92111 2.09738 2.09743 2.88624 2.09180 2.09179 2.91718 2.09558 2.09553 2.08931 2.08933 2.09058 2.09060 2.08855 2.62451 2.05362 2.62547 2.05135 2.74541 2.05739 2.05771 2.00879 2.15183 2.22436 1.90699 1.96648 1.91435 1.91429 1.90454 1.90451 1.85637 1.94624 1.91696 1.91699 1.90683 1.90649 1.86865 1.96844 1.90574 1.90562 1.91237 1.91247 1.85578 1.86753 1.88970 1.88951 1.96185 1.96192 1.89077 1.93821 1.93810 1.94410 1.87865 1.88100 1.88102 2.18759 1.92659 2.16900 1.87669 2.09586 2.31064 1.87504 2.10264 2.30550 1.88240 2.19145 2.20933 1.88365 2.19032 2.20922 -3.13568 -1.01721 1.02905 -0.00067 -3.13864 3.14055 0.00254 -0.00054 -3.13855 -3.14151 0.00028 -0.00034 3.14145 3.14157 -0.00019 0.00043 -3.14134 -3.13928 1.02749 -1.02328 1.01866 -1.09776 3.13465 -1.01410 -3.13052 1.10189 -3.14142 -1.01098 1.01128 -1.01062 1.11981 -3.14111 1.01107 3.14150 -1.11942 -3.14096 1.06998 -1.06892 -1.01866 -3.09090 1.05338 1.02013 -1.05211 3.09217 -1.04598 1.04378 3.14047 3.11051 -1.08291 1.01377 1.08064 -3.11278 -1.01609 0.00012 -3.14140 3.14149 -0.00004 -0.00034 3.14146 3.14145 0.00007 0.00014 3.14152 -3.14152 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000541 0.000090 0.008762 0.002568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.650500e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 7 9 9 9 10 11 5 6 14 15 7 16 17 8 18 19 20 21 22 23 24 12 25 13 26 13 27 28 1.4964 1.3893 1.2507 1.4126 1.4134 1.4144 1.5468 1.5458 1.11 1.11 1.5274 1.1071 1.1071 1.5435 1.109 1.109 1.1057 1.1057 1.1065 1.1065 1.1053 1.3888 1.0868 1.3894 1.0856 1.4532 1.0889 1.089 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 9 9 10 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 1 1 1 5 5 20 6 6 6 22 22 23 1 1 2 3 3 12 3 3 13 10 10 13 11 11 12 1 3 3 3 4 4 4 4 4 4 5 5 5 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 13 13 13 9 10 11 11 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 2 3 3 12 25 25 13 26 26 13 27 27 12 28 28 115.038 123.2453 127.4852 109.2695 112.6472 109.7048 109.6982 109.1178 109.1166 106.357 111.5641 109.8524 109.8525 109.2155 109.1968 107.0485 112.7802 109.181 109.1756 109.5811 109.5863 106.3295 106.9669 108.2958 108.2855 112.3826 112.3895 108.3657 111.0543 111.0496 111.388 107.6362 107.7712 107.772 125.3386 110.3935 124.2679 107.5482 120.0726 132.3793 107.4327 120.436 132.1313 107.8261 125.6595 126.5144 107.9235 125.5916 126.4849 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001 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 9 9 9 7 7 10 10 11 11 9 9 11 11 9 9 10 10 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 3 3 25 25 3 3 26 26 10 10 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 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 12 12 12 12 13 13 13 13 13 13 13 5 20 21 2 3 1 2 1 2 12 25 12 25 13 26 13 26 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 20 21 1 20 21 1 20 21 22 23 24 22 23 24 22 23 24 13 27 13 27 12 28 12 28 11 28 11 -179.7544 -58.4092 58.898 0.0731 -179.9953 180.0792 0.0117 0.079 -179.9885 -179.9951 0.0075 0.0051 180.0076 179.9897 0.0009 -0.0104 -179.9993 -179.9266 58.8121 -58.6888 58.3124 -62.9489 179.5502 -58.1719 -179.4332 63.0659 -180.0029 -57.9335 57.9248 -57.91 64.1595 -179.9822 57.9135 179.9829 -64.1588 -180.018 61.2577 -61.3024 -58.3872 -177.1115 60.3284 58.3637 -60.3606 177.0793 -59.9168 59.8196 179.9503 178.2394 -62.0242 58.1065 61.9239 -178.3398 -58.209 0.0021 -180.0005 179.9991 -0.0035 0.0115 180.0105 179.9985 -0.0024 -0.0085 179.9924 -180.0059 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:8,6,4,12,13,5,10,11,7,9,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,12.1/rA:28OO1NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s3;s3;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287895 0.000000 2.275306 2.340602 0.000000 3.737514 5.181743 6.012180 0.000000 2.342779 4.177790 4.598304 1.532789 0.000000 4.872229 6.591398 7.112426 1.535351 2.531183 0.000000 1.477560 2.713416 3.640771 2.512676 1.522803 3.879027 0.000000 6.212967 7.698542 8.482919 2.531751 3.890856 1.526471 5.044421 0.000000 1.371927 1.209270 1.416478 4.895544 3.630386 6.152679 2.407667 7.418756 0.000000 3.645236 2.940561 1.427922 7.356086 5.986557 8.511919 4.909174 9.854093 2.516834 0.000000 2.737842 3.660868 1.426021 6.265255 4.745802 7.111182 4.214408 8.581210 2.545959 2.313953 0.000000 4.498269 4.254651 2.260082 8.226073 6.765887 9.235234 5.898377 10.654968 3.623665 1.376473 2.288337 0.000000 4.077114 4.591022 2.260125 7.641848 6.121146 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166.11249999999995 AuxInfo=1/0/N:8,6,4,12,13,5,10,11,7,9,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,12.1/rA:28OO1NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s3;s3;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346189 0.000000 2.300744 2.355722 0.000000 3.827541 5.232607 6.121982 0.000000 2.430281 4.260043 4.721890 1.546809 0.000000 5.003580 6.680779 7.289731 1.545813 2.573626 0.000000 1.496422 2.766471 3.675092 2.542111 1.527412 3.926143 0.000000 6.355149 7.777471 8.655876 2.572870 3.953315 1.543513 5.114973 0.000000 1.389306 1.250724 1.412617 4.966612 3.714591 6.270265 2.434992 7.536424 0.000000 3.648154 2.895508 1.413377 7.421470 6.078040 8.651586 4.911186 9.979396 2.486413 0.000000 2.763331 3.676142 1.414371 6.434214 4.913867 7.369017 4.259630 8.839890 2.535287 2.305969 0.000000 4.529335 4.234828 2.260558 8.356286 6.913465 9.456616 5.934888 10.865052 3.615541 1.388818 2.298901 0.000000 4.115270 4.600271 2.260126 7.823152 6.302922 8.744891 5.608260 10.223947 3.636305 2.297049 1.389358 1.453239 0.000000 4.141202 5.239068 6.361506 1.109955 2.186871 2.178397 2.777206 2.797194 5.134681 7.592780 6.800487 8.601211 8.172433 0.000000 4.140219 5.233519 6.359008 1.109975 2.186799 2.178396 2.775995 2.797211 5.131463 7.588836 6.800218 8.598356 8.171623 1.777068 0.000000 2.644720 4.654801 4.784233 2.186617 1.107070 2.814472 2.161400 4.252441 3.960388 6.160799 4.783045 6.872036 6.141483 2.542201 3.102948 0.000000 2.644233 4.650077 4.781918 2.186613 1.107063 2.813500 2.161155 4.251766 3.957496 6.157046 4.783210 6.869320 6.140933 3.102993 2.542888 1.780403 0.000000 5.112999 6.944338 7.333898 2.178497 2.797543 1.108985 4.214913 2.181655 6.422811 8.714650 7.284463 9.430451 8.631791 2.531612 3.092509 2.582372 3.133959 0.000000 5.112096 6.940040 7.331629 2.178411 2.797381 1.108963 4.214002 2.181706 6.420129 8.711110 7.284119 9.427749 8.630934 3.092434 2.531508 3.135320 2.581140 1.775162 0.000000 2.121456 2.703904 3.986821 2.834653 2.200375 4.272815 1.105667 5.298634 2.685930 5.087345 4.730250 6.198429 6.017194 3.166277 2.613463 3.101928 2.535459 4.801531 4.456675 0.000000 2.121322 2.711264 3.988791 2.835111 2.200459 4.273935 1.105666 5.299772 2.689351 5.091093 4.729343 6.200657 6.017005 2.615292 3.165075 2.535644 3.101794 4.459019 4.801702 1.793145 0.000000 6.584997 7.819537 8.861874 2.841026 4.279458 2.198580 5.274897 1.106454 7.685012 10.142340 9.142630 11.087958 10.525552 3.161814 2.611821 4.818415 4.475677 3.108568 2.547783 5.225190 5.524262 0.000000 6.584907 7.822219 8.862954 2.840197 4.278909 2.198525 5.274646 1.106461 7.686316 10.144511 9.142328 11.089524 10.525697 2.610886 3.160613 4.475710 4.817330 2.548304 3.108579 5.522952 5.226109 1.786148 0.000000 7.199645 8.768431 9.489976 3.535833 4.769779 2.201951 6.054884 1.105343 8.442935 10.846022 9.552406 11.657614 10.920828 3.812937 3.813360 4.939038 4.938380 2.527662 2.528378 6.285701 6.286803 1.786782 1.786797 0.000000 4.087476 2.651600 2.172153 7.669969 6.457590 9.009477 5.128131 10.242605 2.743006 1.086815 3.325348 2.268202 3.371281 7.747804 7.742354 6.639944 6.634892 9.146720 9.141996 5.163840 5.169563 10.336642 10.339818 11.172912 0.000000 2.490415 4.074312 2.175874 5.787094 4.240653 6.563237 3.905081 8.072715 2.829994 3.325953 1.085550 3.371137 2.265448 6.238883 6.240527 4.015803 4.018572 6.420675 6.422187 4.495611 4.492475 8.434049 8.432454 8.712673 4.284607 0.000000 5.602370 5.099332 3.314294 9.429714 7.997077 10.543912 6.985438 11.946889 4.620536 2.208554 3.349870 1.088892 2.276126 9.654148 9.650792 7.953182 7.949986 10.515160 10.511982 7.207595 7.210344 12.158035 12.160036 12.745210 2.757374 4.400381 0.000000 4.961834 5.666899 3.314000 8.521203 6.978261 9.310130 6.455222 10.824223 4.651579 3.348212 2.208518 2.275967 1.089042 8.922214 8.922401 6.728726 6.729265 9.126332 9.126432 6.911390 6.910147 11.172969 11.172453 11.444825 4.401223 2.752585 2.748712 0.000000 2.6449285 0.2419724 0.2232591 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= 153 153 153 153 153 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 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= 5886 NPrTT= 29721 LenC2= 5140 LenP2D= 17003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.94D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 153 153 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.136560243038 -594.246529959147 -0.109969716109 -594.366976761947 -0.120446802800 -593.583562603523 0.783414158424 -594.405898800336 -0.822336196813 -594.480665140072 -0.074766339736 -594.482925380973 -0.002260240901 -594.483453808612 -0.000528427639 -594.483473949213 -0.000020140601 -594.483475657878 -0.000001708665 -594.483401360566 0.000074297312 -594.483401424264 -0.000000063697 -594.483401452406 -0.000000028142 -594.483401522979 -0.000000070573 -594.483401529502 -0.000000006522 -594.483401529767 -0.000000000265 -594.483401529792 -0.000000000025 -594.483401529796 -0.000000000005 -594.483401530 18 5.920142107367e+02 -2.892361466709e+03 9.526002483002e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.94334287e-01 -5.52763093e-01 3.18212850e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002843465 -0.009991011 0.000031091 0.004298966 0.062632213 -0.000277598 0.010809806 -0.003715463 0.000006887 -0.000659150 -0.003372286 -0.000011851 -0.002633297 0.002889235 0.000002982 -0.000684293 -0.000734700 0.000016636 0.002847290 -0.010311163 0.000037338 -0.005954420 -0.003425285 0.000028107 0.010386496 -0.053806164 0.000224057 -0.015161137 -0.001571846 0.000011522 -0.004365982 0.011988115 -0.000044651 -0.001079440 -0.005819209 0.000032022 0.004820075 0.004282170 -0.000024622 -0.000289238 -0.000242712 -0.001553226 -0.000266860 -0.000221785 0.001558709 -0.000250737 0.003394453 -0.000599225 -0.000255588 0.003424951 0.000565454 0.000865046 0.000542724 -0.000971371 0.000881940 0.000561258 0.000957763 -0.003652383 0.002053042 -0.000130293 -0.003671378 0.002065734 0.000120677 -0.000138963 0.003728392 0.005549648 -0.000164133 0.003696001 -0.005569725 -0.004874584 -0.004317866 0.000026700 -0.000489139 0.007655702 -0.000033519 -0.006298199 -0.002519660 0.000015633 0.011413969 0.003003365 -0.000019229 0.001721868 -0.011868204 0.000050086 0.062632213 0.010019438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -594.489902531170 -594.489965493661 -0.000062962491 -594.489939463079 0.000026030582 -594.489970117001 -0.000030653922 -594.489987745936 -0.000017628935 -594.489987608283 0.000000137652 -594.489987879124 -0.000000270841 -594.489987884778 -0.000000005653 -594.489987903039 -0.000000018261 -594.489987903209 -0.000000000170 -594.489987903238 -0.000000000029 -594.489987903233 0.000000000005 -594.489987903 12 5.915762553959e+02 -2.876974415587e+03 9.451590251223e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816742 -18.767054 -14.067448 -10.063830 -9.962586 -9.929918 -9.929310 -9.905761 -9.902192 -9.901179 -9.900770 -9.898049 -9.886193 -1.027653 -0.946076 -0.907464 -0.747191 -0.730303 -0.691164 -0.664392 -0.629201 -0.583535 -0.547667 -0.529629 -0.523124 -0.495129 -0.492148 -0.454096 -0.425184 -0.416822 -0.408008 -0.399738 -0.386161 -0.378150 -0.375755 -0.358374 -0.355469 -0.343745 -0.338341 -0.333937 -0.314053 -0.305962 -0.299276 -0.290864 -0.286091 -0.265729 -0.245335 -0.228759 -0.198201 -0.063910 0.019313 0.029842 0.036173 0.074030 0.081109 0.097488 0.108084 0.115285 0.124253 0.130307 0.134031 0.137444 0.139910 0.151607 0.157840 0.169890 0.171173 0.175671 0.178164 0.184842 0.194012 0.195077 0.214120 0.227160 0.233594 0.237939 0.240000 0.246443 0.258095 0.262414 0.270088 0.280284 0.285896 0.297451 0.303032 0.321907 0.323681 0.330457 0.330670 0.337923 0.349557 0.357634 0.362222 0.371358 0.387372 0.394961 0.403462 0.416617 0.421703 0.434303 0.451353 0.477464 0.484592 0.485494 0.501497 0.502975 0.524577 0.603753 0.605591 0.626691 0.628471 0.656971 0.692715 0.715362 0.730797 0.783186 0.821990 0.829059 0.832486 0.852293 0.867578 0.892989 0.918300 0.943041 0.962781 0.977700 0.985576 0.999429 0.999797 1.024221 1.067424 1.077577 1.109724 1.124550 1.127684 1.143104 1.155424 1.159361 1.182490 1.196311 1.275624 1.296846 1.406008 1.415995 1.464894 1.653497 1.748381 22.330918 22.387294 22.462190 22.476227 22.550522 22.607325 22.608137 22.649453 22.661753 22.722044 31.456544 41.500578 41.540865 29.115659 29.117199 22.044613 15.958432 15.958936 15.956816 15.956721 15.957123 15.958519 15.956743 15.956083 15.958912 15.957690 2.423862 2.766867 1.992189 1.543282 1.533560 1.494708 1.687228 1.608854 1.706603 1.529220 1.304884 1.437956 1.421168 1.639502 1.095461 1.106790 1.972642 1.639914 1.058068 1.338903 1.438798 1.316008 1.147774 1.382919 1.478699 1.372987 1.366541 1.820041 1.159944 1.310162 1.354203 1.027903 2.235900 2.472930 1.530331 1.217884 1.970469 2.099064 1.444750 2.266638 1.223640 0.947606 1.186438 1.271933 1.685528 1.306958 1.276883 1.280904 1.269724 1.464575 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13238 0.85930 0.94826 0.90305 0.97155 1.17563 1.27481 0.17391 0.38351 0.46632 1.13253 0.85916 0.97529 0.85912 1.29980 1.03259 1.04668 0.44170 0.21920 0.39096 1.15922 0.83103 0.83792 0.68687 0.98229 0.99319 1.11917 0.08161 0.07523 0.41782 1.17431 0.81427 0.72429 0.61400 0.85115 0.88174 0.91942 0.04695 0.13379 0.18349 1.17427 0.81422 0.72481 0.61833 0.85847 0.87840 0.93388 0.05779 0.12139 0.20396 1.17431 0.81429 0.72479 0.60793 0.85293 0.87737 0.91977 0.04239 0.14208 0.19601 1.17446 0.81412 0.74935 0.62402 0.69820 0.89255 0.97984 0.01026 0.10403 0.22436 1.17426 0.81437 0.72471 0.68582 0.87428 0.90861 0.91754 0.14985 0.21270 0.22917 1.17448 0.81434 0.80294 0.12808 0.83392 0.86086 0.78215 0.05337 0.05858 0.15351 1.17437 0.81432 0.76124 0.45178 0.78685 0.96615 0.83927 0.01162 0.11541 0.24893 1.17437 0.81433 0.76169 0.45382 0.96839 0.78306 0.84139 0.07777 0.05882 0.25227 1.17438 0.81427 0.75267 0.52161 0.94412 0.87854 0.79546 0.15917 -0.01655 0.26274 1.17438 0.81427 0.75321 0.51518 0.89221 0.93023 0.79485 0.01070 0.13231 0.26456 0.51282 0.29620 0.51281 0.29628 0.51168 0.27639 0.51167 0.27645 0.51383 0.28847 0.51384 0.28843 0.51266 0.25644 0.51271 0.25652 0.51062 0.27845 0.51061 0.27848 0.51105 0.26971 0.50792 0.21136 0.50930 0.20963 0.51231 0.24023 0.51242 0.24092 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.288728 -0.257032 -0.184353 -0.343411 -0.385523 -0.351872 -0.271168 -0.691311 0.337784 -0.169954 -0.185919 -0.286402 -0.281899 0.190978 0.190912 0.211925 0.211878 0.197694 0.197729 0.230902 0.230767 0.210935 0.210907 0.219240 0.280721 0.281073 0.247459 0.246670 0.00000 -8.55368541e-01 -5.96726404e-01 1.49006451e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1741 -1.5167 0.0038 2.6509 -69.2613 -81.3776 -80.2664 -2.2529 0.0117 0.0170 7.7071 -4.4091 -3.2980 -2.2529 0.0117 0.0170 76.9317 -17.9005 0.0923 20.3744 -0.8357 0.0568 1.0749 6.4422 0.1069 -0.0056 -5619.6829 -573.4102 -114.8390 16.2172 4.1944 -38.1671 0.9607 4.3414 0.6326 -1023.2168 -1045.0000 -113.6595 0.0925 1.4225 4.4056 0 -594.4899879 5.646E-9 1.783E-4 5.7300685,-3.278092,-2.4519765,-1.6750088,0.0086974,0.0126552 C01 [X(C10H15N1O2)] -0.8553685 -0.5967264 0.0014901 @ 0.000481796 0.000407038 -0.000052589 0.000024405 0.000332448 -0.000056818 -0.000563803 0.000429178 -0.000015827 -0.000247708 0.000058412 -0.000003505 0.000304472 -0.000106327 -0.000001636 0.000092006 0.000021865 0.000004574 -0.000203810 -0.000124227 0.000009828 -0.000115242 0.000052839 0.000001650 0.000035703 -0.000934689 0.000144644 0.000311163 0.000153000 -0.000010454 -0.000045017 -0.000124968 -0.000025998 -0.000211284 -0.000357050 -0.000008260 0.000265183 0.000203912 0.000013794 0.000028605 -0.000025156 0.000014095 0.000028502 -0.000015121 -0.000017292 -0.000039025 0.000020177 0.000051003 -0.000045611 0.000020960 -0.000047250 -0.000015259 -0.000003030 0.000024157 -0.000013810 0.000003969 -0.000020200 0.000050241 0.000002118 -0.000032969 0.000037612 0.000001916 0.000023519 0.000003447 -0.000042733 -0.000052237 0.000005419 -0.000041757 0.000052672 0.000020240 0.000042527 0.000000105 0.000009730 -0.000018487 -0.000002756 0.000034162 -0.000068925 0.000001653 -0.000073831 0.000127428 0.000001049 -0.000158287 -0.000015315 0.000005049 166.11249999999995 AuxInfo=1/0/N:8,6,4,12,13,5,10,11,7,9,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,12.1/rA:28OO1NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s3;s3;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000237948 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:8,6,4,12,13,5,10,11,7,9,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,12.1/rA:28OO1NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s3;s3;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25957.inp" -scrdir="/scratch/" chk=000237948-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 000237948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000935 0.000178 0.052549 0.017767 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.354312e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.7491165344 160 372 160 49 49 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 0 166.11249999999995 AuxInfo=1/0/N:8,6,4,12,13,5,10,11,7,9,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,12.1/rA:28OO1NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s3;s3;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346189 0.000000 2.300745 2.355723 0.000000 3.827541 5.232607 6.121982 0.000000 2.430281 4.260042 4.721890 1.546809 0.000000 5.003581 6.680779 7.289732 1.545813 2.573627 0.000000 1.496423 2.766470 3.675093 2.542110 1.527412 3.926144 0.000000 6.355149 7.777471 8.655876 2.572870 3.953316 1.543513 5.114973 0.000000 1.389305 1.250724 1.412618 4.966611 3.714590 6.270265 2.434992 7.536424 0.000000 3.648154 2.895508 1.413377 7.421470 6.078039 8.651586 4.911186 9.979396 2.486413 0.000000 2.763331 3.676142 1.414371 6.434214 4.913867 7.369017 4.259631 8.839891 2.535288 2.305969 0.000000 4.529335 4.234828 2.260558 8.356286 6.913465 9.456617 5.934889 10.865052 3.615542 1.388818 2.298901 0.000000 4.115271 4.600272 2.260126 7.823152 6.302922 8.744892 5.608261 10.223948 3.636306 2.297049 1.389358 1.453239 0.000000 4.141202 5.239068 6.361506 1.109955 2.186871 2.178397 2.777206 2.797194 5.134680 7.592780 6.800487 8.601211 8.172434 0.000000 4.140219 5.233520 6.359009 1.109975 2.186800 2.178396 2.775995 2.797210 5.131463 7.588836 6.800218 8.598356 8.171624 1.777068 0.000000 2.644720 4.654801 4.784233 2.186616 1.107069 2.814473 2.161400 4.252442 3.960388 6.160800 4.783045 6.872036 6.141483 2.542201 3.102948 0.000000 2.644234 4.650078 4.781919 2.186614 1.107064 2.813501 2.161155 4.251766 3.957496 6.157047 4.783210 6.869320 6.140934 3.102994 2.542888 1.780403 0.000000 5.112999 6.944337 7.333898 2.178497 2.797543 1.108984 4.214913 2.181656 6.422810 8.714650 7.284463 9.430451 8.631791 2.531611 3.092508 2.582371 3.133959 0.000000 5.112096 6.940040 7.331629 2.178411 2.797382 1.108963 4.214002 2.181706 6.420129 8.711110 7.284119 9.427749 8.630935 3.092434 2.531508 3.135320 2.581140 1.775163 0.000000 2.121456 2.703903 3.986821 2.834654 2.200375 4.272816 1.105667 5.298634 2.685930 5.087344 4.730250 6.198428 6.017194 3.166278 2.613464 3.101928 2.535461 4.801532 4.456676 0.000000 2.121323 2.711264 3.988792 2.835110 2.200458 4.273934 1.105665 5.299772 2.689351 5.091093 4.729343 6.200657 6.017005 2.615291 3.165075 2.535643 3.101794 4.459018 4.801701 1.793145 0.000000 6.584998 7.819537 8.861874 2.841027 4.279458 2.198580 5.274897 1.106454 7.685011 10.142340 9.142630 11.087959 10.525553 3.161815 2.611821 4.818415 4.475677 3.108568 2.547784 5.225190 5.524261 0.000000 6.584907 7.822218 8.862954 2.840197 4.278909 2.198525 5.274646 1.106461 7.686315 10.144511 9.142328 11.089524 10.525697 2.610885 3.160612 4.475710 4.817330 2.548304 3.108579 5.522952 5.226108 1.786148 0.000000 7.199645 8.768431 9.489976 3.535834 4.769780 2.201951 6.054884 1.105343 8.442935 10.846023 9.552406 11.657615 10.920829 3.812937 3.813360 4.939038 4.938380 2.527663 2.528379 6.285702 6.286803 1.786782 1.786797 0.000000 4.087477 2.651600 2.172153 7.669969 6.457591 9.009478 5.128132 10.242606 2.743006 1.086815 3.325349 2.268203 3.371281 7.747804 7.742355 6.639944 6.634893 9.146720 9.141997 5.163840 5.169564 10.336642 10.339818 11.172913 0.000000 2.490415 4.074312 2.175874 5.787094 4.240653 6.563238 3.905081 8.072715 2.829994 3.325953 1.085550 3.371137 2.265448 6.238882 6.240528 4.015803 4.018572 6.420675 6.422187 4.495611 4.492475 8.434049 8.432454 8.712674 4.284607 0.000000 5.602370 5.099332 3.314294 9.429714 7.997077 10.543913 6.985439 11.946889 4.620537 2.208554 3.349870 1.088892 2.276126 9.654148 9.650793 7.953182 7.949986 10.515160 10.511982 7.207595 7.210345 12.158035 12.160036 12.745211 2.757374 4.400381 0.000000 4.961833 5.666898 3.313999 8.521202 6.978260 9.310129 6.455222 10.824222 4.651579 3.348212 2.208517 2.275966 1.089041 8.922214 8.922400 6.728726 6.729265 9.126331 9.126432 6.911389 6.910146 11.172968 11.172452 11.444824 4.401223 2.752584 2.748712 0.000000 C10H15NO2 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 0 166.11249999999995 AuxInfo=1/0/N:8,6,4,12,13,5,10,11,7,9,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,12.1/rA:28OO1NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s3;s3;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6449283 0.2419724 0.2232590 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= 5886 NPrTT= 29721 LenC2= 5140 LenP2D= 17003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.94D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 153 153 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.149389618993 -594.250280427505 -0.100890808512 -594.347034774315 -0.096754346810 -593.647193240726 0.699841533589 -594.432034701381 -0.784841460655 -594.481333507093 -0.049298805711 -594.489218188552 -0.007884681460 -594.489939160209 -0.000720971656 -594.489956845082 -0.000017684873 -594.489961050509 -0.000004205427 -594.489987644653 -0.000026594144 -594.489987640527 0.000000004127 -594.489987731615 -0.000000091088 -594.489987762443 -0.000000030828 -594.489987774450 -0.000000012007 -594.489987774827 -0.000000000377 -594.489987774848 -0.000000000021 -594.489987774846 0.000000000003 -594.489987775 18 5.915762552328e+02 -2.876974362153e+03 9.451590026105e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 402653184 MDV= 319601951 LenX= 319601951 LenY= 319575910 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= 12880 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048495. 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= 12880 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= 6.25D-15 1.15D-09 XBig12= 2.12D+02 9.24D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.25D-15 1.15D-09 XBig12= 1.02D+02 3.40D+00. 84 vectors produced by pass 2 Test12= 6.25D-15 1.15D-09 XBig12= 6.64D-01 1.07D-01. 83 vectors produced by pass 3 Test12= 6.25D-15 1.15D-09 XBig12= 2.61D-04 1.96D-03. 47 vectors produced by pass 4 Test12= 6.25D-15 1.15D-09 XBig12= 2.98D-08 2.05D-05. 7 vectors produced by pass 5 Test12= 6.25D-15 1.15D-09 XBig12= 1.38D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 6.25D-15 1.15D-09 XBig12= 3.94D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.737 8.581 119.436 0.092 -0.053 72.275 246.001 18.594 239.172 0.218 -0.193 116.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT905.700S Tue Jan 9 12:49:39 2018 -18.81674 -18.76705 -14.06745 -10.06383 -9.96259 -9.92992 -9.92931 -9.90576 -9.90219 -9.90118 -9.90077 -9.89805 -9.88619 -1.02765 -0.94608 -0.90746 -0.74719 -0.73030 -0.69116 -0.66439 -0.62920 -0.58354 -0.54767 -0.52963 -0.52312 -0.49513 -0.49215 -0.45410 -0.42518 -0.41682 -0.40801 -0.39974 -0.38616 -0.37815 -0.37576 -0.35837 -0.35547 -0.34374 -0.33834 -0.33394 -0.31405 -0.30596 -0.29928 -0.29086 -0.28609 -0.26573 -0.24533 -0.22876 -0.19820 -0.06391 0.01931 0.02984 0.03617 0.07403 0.08111 0.09749 0.10808 0.11529 0.12425 0.13031 0.13403 0.13744 0.13991 0.15161 0.15784 0.16989 0.17117 0.17567 0.17816 0.18484 0.19401 0.19508 0.21412 0.22716 0.23359 0.23794 0.24000 0.24644 0.25809 0.26241 0.27009 0.28029 0.28590 0.29745 0.30303 0.32191 0.32368 0.33046 0.33067 0.33792 0.34956 0.35764 0.36222 0.37136 0.38737 0.39496 0.40346 0.41662 0.42170 0.43430 0.45135 0.47746 0.48459 0.48549 0.50150 0.50298 0.52458 0.60375 0.60559 0.62669 0.62847 0.65697 0.69271 0.71536 0.73080 0.78319 0.82199 0.82906 0.83249 0.85229 0.86758 0.89299 0.91830 0.94304 0.96278 0.97770 0.98558 0.99943 0.99980 1.02422 1.06742 1.07758 1.10973 1.12455 1.12768 1.14310 1.15542 1.15936 1.18249 1.19631 1.27562 1.29685 1.40601 1.41599 1.46489 1.65350 1.74838 22.33092 22.38729 22.46219 22.47623 22.55052 22.60732 22.60814 22.64945 22.66175 22.72204 31.45654 41.50058 41.54086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.288730 -0.257034 -0.184355 -0.343413 -0.385524 -0.351877 -0.271163 -0.691307 0.337790 -0.169952 -0.185912 -0.286404 -0.281905 0.190979 0.190912 0.211925 0.211877 0.197695 0.197731 0.230902 0.230766 0.210935 0.210906 0.219240 0.280719 0.281069 0.247460 0.246671 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.288730 -0.257034 -0.184355 0.038478 0.038278 0.043549 0.190505 -0.050226 0.337790 0.110767 0.095157 -0.038944 -0.035234 0.00000 8.58332123e-01 -5.92467813e-01 1.65253603e-03 1.72737313e+02 8.58078060e+00 1.19436357e+02 9.15470352e-02 -5.29056315e-02 7.22754619e+01 -37.6527 -6.0929 -3.1969 -0.0006 0.0004 0.0004 16.6459 30.2253 49.7146 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 -25.6338 29.8225 49.6676 74.0954 97.2026 105.8970 137.6212 143.0648 204.4373 221.8512 239.8195 253.5575 343.7308 435.7584 446.6915 541.1055 591.9191 603.6571 709.2804 724.9114 727.7877 751.4378 763.5757 771.0318 842.5032 856.6145 865.9900 876.5196 897.6527 910.4109 942.7823 963.8880 1018.9726 1034.3567 1065.0984 1069.8000 1076.8104 1088.2718 1124.8553 1127.4913 1151.6339 1203.5248 1250.1318 1253.2687 1257.8179 1281.5601 1290.0877 1290.4193 1310.1413 1320.7877 1353.0504 1377.3709 1391.9658 1403.1666 1465.0404 1466.1278 1472.8858 1474.9025 1479.3337 1483.7616 1489.5498 1539.5534 1647.8918 2957.0927 2969.1392 2973.2013 2989.8035 2997.0739 3004.4065 3024.3060 3046.6806 3069.5639 3073.6351 3079.3215 3210.9057 3225.9933 3256.1088 3269.1160 1.8862 3.2292 4.3809 2.8863 2.2435 3.4905 3.8710 3.0241 4.8969 5.4897 1.0897 4.0720 4.0507 3.7405 4.5524 5.9359 3.5681 2.9817 6.8450 1.2984 1.0706 1.2602 1.1101 8.8359 1.1787 5.8750 1.3114 3.1281 1.3530 2.7360 3.4085 1.1564 3.3468 2.1045 1.3327 2.2614 2.4587 1.3066 4.8093 2.6021 1.5008 1.4143 1.3216 1.3039 1.2175 1.0919 3.1854 1.0919 3.1619 1.7245 1.5875 1.6458 1.2225 3.4983 1.0687 1.0854 2.5930 1.2690 1.0422 1.0767 1.0921 4.7204 11.9806 1.0586 1.0591 1.0364 1.0595 1.0990 1.0565 1.1029 1.1041 1.1011 1.0993 1.1084 1.0909 1.0964 1.1026 1.1067 0.0007 0.0017 0.0064 0.0093 0.0125 0.0231 0.0432 0.0365 0.1206 0.1592 0.0369 0.1542 0.2820 0.4185 0.5352 1.0240 0.7366 0.6402 2.0289 0.4020 0.3341 0.4193 0.3814 3.0949 0.4929 2.5400 0.5795 1.4160 0.6423 1.3361 1.7850 0.6330 2.0474 1.3266 0.8908 1.5249 1.6797 0.9117 3.5853 1.9490 1.1728 1.2069 1.2169 1.2066 1.1349 1.0566 3.1236 1.0712 3.1977 1.7725 1.7124 1.8397 1.3956 4.0581 1.3515 1.3746 3.3142 1.6265 1.3439 1.3966 1.4276 6.5921 19.1685 5.4538 5.5010 5.3978 5.5803 5.8165 5.6189 5.9434 6.0385 6.1127 6.1188 6.1922 6.6265 6.7229 6.8874 6.9682 0.5431 0.0186 0.1732 0.3368 1.7101 0.0324 0.3007 0.6806 2.5434 7.4376 0.0050 1.0965 8.1087 9.2317 1.8158 0.4841 7.8714 0.1237 38.0272 4.9912 10.0297 147.4942 0.1953 3.9586 0.9852 2.6040 1.1461 0.6687 0.0217 19.6669 127.6914 1.1728 1.8166 50.3015 67.3334 36.5879 12.7481 17.3118 342.5618 5.4214 0.5995 0.6549 1.4205 2.3465 0.0020 0.2072 292.6239 0.7164 122.2653 161.4828 1.9706 13.2398 12.9551 53.4944 0.4297 0.2014 100.2092 15.9322 13.0725 3.2818 28.1780 3.1738 327.2482 6.9990 52.3035 35.1268 21.3001 0.8545 36.5211 17.1629 13.2852 58.0231 49.1436 82.3589 7.2338 1.2070 2.3180 4.8661 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 0.15 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.21 -0.26 0.00 -0.21 -0.26 0.02 0.14 0.14 -0.02 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