Gaussian 09 GINC-KIMIK2025 CBGUSER 000182221 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:16,15,12,11,9,14,13,7,8,5,10,6,17,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1;s5;s7;s5;s2s6;s8;s9s11;s6;s10;s13;s14s15;s3s4s8;s7;s9;s11;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13710.inp" -scrdir="/scratch/" chk=000182221.chk nprocshared=4 mem=7GB #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 000182221 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 5 6 10 26 17 27 17 7 9 10 13 8 18 11 17 12 19 14 12 20 21 15 22 16 23 16 24 25 1.3936 1.4045 1.3655 1.0033 1.3793 0.9961 1.2092 1.4042 1.4 1.4121 1.3952 1.3985 1.0931 1.4032 1.4849 1.3975 1.0895 1.4035 1.398 1.0928 1.0911 1.3971 1.0895 1.3951 1.0888 1.4027 1.0887 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 17 1 1 7 1 1 10 5 5 8 7 7 11 5 5 12 2 2 6 8 8 12 9 9 11 6 6 15 10 10 16 13 13 16 14 14 15 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 26 27 7 9 9 10 13 13 8 18 18 11 17 17 12 19 19 6 14 14 12 20 20 11 21 21 15 22 22 16 23 23 16 24 24 15 25 25 4 8 8 117.4698 110.6142 112.0691 112.7326 124.8665 122.3815 116.0318 122.4187 121.2817 117.7967 120.675 121.5282 121.0374 117.7283 121.2343 118.3891 120.9232 120.6874 122.5598 117.6203 119.8194 119.6941 119.637 120.6689 120.7008 119.5489 119.7503 118.5036 120.0273 121.468 118.6926 119.4466 121.8607 120.5267 119.6942 119.7785 121.1749 119.308 119.5169 119.2122 111.3948 129.3929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 26 26 27 27 1 1 9 9 1 1 7 7 1 1 13 13 1 1 10 10 5 5 18 18 7 7 17 17 7 7 11 11 5 5 19 19 2 2 6 6 8 8 20 20 6 6 22 22 10 10 23 23 13 13 24 24 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 5 5 6 6 10 10 17 17 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 8 8 8 8 11 11 11 11 17 17 17 17 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 7 9 10 13 6 14 4 8 8 18 8 18 12 19 12 19 2 14 2 14 15 22 15 22 11 17 11 17 12 20 12 20 3 4 3 4 11 21 11 21 16 23 16 23 9 21 9 21 16 24 16 24 15 25 15 25 14 25 14 25 -170.748 10.8264 -114.2634 71.6145 -2.5179 177.2132 0.0247 179.9894 -178.2295 1.8931 0.2409 -179.6366 178.1965 -1.5914 -0.084 -179.8718 5.2521 -174.4733 179.4465 -0.2788 174.1734 -5.4479 0.3545 -179.2668 -0.2514 179.798 179.6249 -0.3257 0.11 -179.8661 -179.9411 0.0828 178.3442 -1.6958 -1.6063 178.3537 -0.0674 -179.9529 179.721 -0.1645 -179.7494 0.1427 -0.0106 179.8815 0.0546 179.9399 -179.9695 -0.0842 -0.1468 -179.8479 179.4688 -0.2323 0.2165 -179.971 -179.6729 0.1396 -0.1393 -179.9514 179.5617 -0.2505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6613 LenP2D= 22148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.11D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00934 0.01526 0.01742 0.01966 0.02014 0.02017 0.02048 0.02057 0.02071 0.02079 0.02080 0.02086 0.02090 0.02097 0.02112 0.02115 0.02118 0.02121 0.02131 0.02146 0.02265 0.02496 0.05910 0.14117 0.15201 0.15979 0.15985 0.16000 0.16003 0.16009 0.16034 0.16154 0.16316 0.21415 0.21971 0.22065 0.22906 0.23270 0.23606 0.23875 0.24403 0.24574 0.25264 0.25372 0.25816 0.26796 0.33579 0.34493 0.34521 0.34686 0.34700 0.34904 0.34956 0.34973 0.35144 0.40914 0.41329 0.41911 0.42146 0.43936 0.44855 0.45136 0.45338 0.45631 0.45861 0.46054 0.46662 0.47530 0.47992 0.48137 0.49320 0.50563 0.50925 0.89580 RFO step: Lambda=-3.53374791D-08. 1 2 0.00124462 0.00000062 0.00000039 0.00000025 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 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 2.68090 2.69863 2.63836 1.87901 2.65324 1.87960 2.37042 2.65933 2.67473 2.68299 2.65877 2.67581 2.06709 2.68153 2.81372 2.67042 2.06757 2.66615 2.66542 2.06466 2.06917 2.67243 2.06891 2.66899 2.06711 2.67621 2.06831 2.06920 2.10946 1.89681 1.89677 2.01856 2.14885 2.11443 1.99119 2.17097 2.11718 2.08021 2.10577 2.09720 2.10345 2.05185 2.12789 2.07657 2.10146 2.10513 2.10915 2.08987 2.08417 2.08199 2.08519 2.11600 2.10971 2.08030 2.09315 2.07729 2.09605 2.10982 2.08678 2.07181 2.12459 2.09452 2.08799 2.10062 2.10617 2.08327 2.09372 2.12239 1.96409 2.19671 -2.74776 0.44922 -2.40097 0.83394 -0.04968 3.09319 0.00002 3.14126 -3.08839 0.05253 -0.00100 3.13992 3.08782 -0.04528 0.00457 -3.12853 0.06922 -3.07365 3.12069 -0.02218 3.06736 -0.06731 0.02550 -3.10918 -0.00383 3.13899 3.13844 -0.00193 0.00498 -3.13969 -3.13789 0.00062 3.13731 -0.00466 -0.00304 3.13818 -0.00338 -3.13783 3.12970 -0.00475 -3.13721 0.00149 0.00564 -3.13884 -0.00133 3.13307 -3.13979 -0.00538 -0.01249 3.13997 3.12212 -0.00860 0.00699 -3.14138 -3.13162 0.00319 -0.00358 -3.13835 3.12707 -0.00770 0.00005 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00010 0.00013 0.00003 0.00009 0.00003 0.00009 -0.00010 0.00005 -0.00008 0.00000 0.00003 0.00001 -0.00002 -0.00011 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00026 -0.00009 -0.00017 0.00005 -0.00007 0.00002 0.00012 -0.00015 0.00002 -0.00003 0.00009 -0.00006 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00003 0.00000 -0.00009 0.00008 0.00001 -0.00004 0.00004 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00012 0.00006 0.00006 -0.00001 -0.00007 0.00083 0.00086 -0.00017 -0.00020 -0.00001 -0.00002 -0.00009 -0.00009 -0.00004 -0.00004 0.00009 0.00001 0.00003 -0.00005 -0.00005 -0.00003 -0.00009 -0.00006 0.00006 -0.00003 0.00008 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00002 0.00003 0.00004 -0.00007 -0.00008 -0.00010 -0.00010 0.00001 0.00002 0.00008 0.00009 0.00007 0.00002 0.00004 -0.00001 -0.00002 -0.00003 -0.00003 -0.00005 -0.00008 -0.00002 0.00001 0.00007 -0.00004 0.00000 0.00002 0.00005 0.00005 0.00002 0.00000 -0.00004 0.00007 0.00006 -0.00004 0.00002 0.00000 -0.00001 -0.00006 0.00003 -0.00005 -0.00002 0.00001 0.00005 -0.00002 -0.00004 -0.00004 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00015 -0.00001 0.00003 0.00005 -0.00009 0.00003 0.00006 -0.00005 0.00000 -0.00002 0.00006 -0.00004 -0.00003 0.00004 -0.00002 -0.00001 -0.00006 0.00006 0.00004 -0.00007 0.00004 0.00003 0.00000 -0.00003 0.00000 0.00004 -0.00003 -0.00003 -0.00001 0.00003 -0.00005 0.00007 -0.00002 0.00003 0.00003 -0.00006 0.00001 0.00002 -0.00003 -0.00004 0.00001 0.00003 0.00037 0.00048 0.00029 0.00025 -0.00007 0.00023 -0.00004 0.00004 0.00014 0.00010 0.00003 -0.00001 -0.00010 -0.00011 0.00002 0.00001 0.00032 0.00003 0.00035 0.00006 -0.00010 -0.00002 -0.00014 -0.00007 -0.00007 0.00000 -0.00002 0.00005 0.00006 0.00004 -0.00002 -0.00003 -0.00008 0.00000 -0.00001 0.00007 -0.00003 -0.00002 -0.00002 -0.00001 -0.00034 -0.00020 -0.00004 0.00009 -0.00001 -0.00002 0.00001 0.00000 0.00021 0.00007 0.00013 -0.00001 0.00011 0.00002 -0.00002 -0.00011 -0.00020 -0.00011 -0.00006 0.00003 0.00018 0.00015 0.00009 0.00004 0.00009 0.00002 0.00003 -0.00007 0.00001 -0.00009 0.00001 0.00008 -0.00001 -0.00006 -0.00015 -0.00006 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00004 -0.00001 -0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00041 -0.00010 -0.00015 0.00011 -0.00016 0.00005 0.00018 -0.00020 0.00002 -0.00005 0.00014 -0.00009 0.00000 0.00004 -0.00004 0.00000 -0.00008 0.00009 0.00003 -0.00005 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00009 0.00012 -0.00004 0.00002 0.00002 0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00002 -0.00016 0.00007 0.00009 0.00035 0.00041 0.00113 0.00111 -0.00024 0.00003 -0.00005 0.00002 0.00005 0.00001 -0.00001 -0.00005 -0.00001 -0.00010 0.00004 -0.00004 0.00026 0.00000 0.00026 0.00000 -0.00004 -0.00006 -0.00006 -0.00008 -0.00004 0.00001 0.00000 0.00005 0.00006 0.00006 0.00001 0.00001 -0.00016 -0.00008 -0.00011 -0.00004 -0.00002 0.00000 0.00006 0.00009 -0.00027 -0.00019 -0.00001 0.00008 -0.00003 -0.00005 -0.00003 -0.00005 0.00013 0.00005 0.00015 0.00007 0.00008 0.00002 -0.00001 -0.00006 -0.00014 -0.00008 -0.00006 0.00000 2.68108 2.69878 2.63845 1.87905 2.65332 1.87963 2.37044 2.65926 2.67474 2.68290 2.65878 2.67590 2.06708 2.68147 2.81357 2.67035 2.06756 2.66618 2.66545 2.06466 2.06916 2.67239 2.06890 2.66894 2.06710 2.67623 2.06830 2.06920 2.10905 1.89672 1.89662 2.01866 2.14869 2.11448 1.99137 2.17077 2.11720 2.08016 2.10591 2.09711 2.10345 2.05189 2.12785 2.07657 2.10137 2.10521 2.10917 2.08982 2.08419 2.08201 2.08517 2.11600 2.10969 2.08033 2.09315 2.07726 2.09596 2.10994 2.08674 2.07184 2.12461 2.09452 2.08804 2.10058 2.10619 2.08328 2.09370 2.12222 1.96416 2.19680 -2.74741 0.44962 -2.39984 0.83505 -0.04992 3.09322 -0.00003 3.14127 -3.08834 0.05253 -0.00101 3.13986 3.08781 -0.04537 0.00461 -3.12857 0.06948 -3.07365 3.12095 -0.02218 3.06732 -0.06737 0.02543 -3.10925 -0.00387 3.13900 3.13844 -0.00188 0.00504 -3.13964 -3.13788 0.00063 3.13715 -0.00474 -0.00315 3.13814 -0.00340 -3.13783 3.12976 -0.00467 -3.13748 0.00131 0.00564 -3.13876 -0.00136 3.13302 -3.13981 -0.00543 -0.01236 3.14002 3.12227 -0.00854 0.00707 -3.14136 -3.13163 0.00313 -0.00372 -3.13844 3.12701 -0.00771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.003730 0.001245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.163679e-08 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 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 5 6 10 26 17 27 17 7 9 10 13 8 18 11 17 12 19 14 12 20 21 15 22 16 23 16 24 25 1.4187 1.4281 1.3962 0.9943 1.404 0.9946 1.2544 1.4073 1.4154 1.4198 1.407 1.416 1.0939 1.419 1.489 1.4131 1.0941 1.4109 1.4105 1.0926 1.095 1.4142 1.0948 1.4124 1.0939 1.4162 1.0945 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 10 17 1 1 7 1 1 10 5 5 8 7 7 11 5 5 12 2 2 6 8 8 12 9 9 11 6 6 15 10 10 16 13 13 16 14 14 15 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 26 27 7 9 9 10 13 13 8 18 18 11 17 17 12 19 19 6 14 14 12 20 20 11 21 21 15 22 22 16 23 23 16 24 24 15 25 25 4 8 8 120.863 108.6793 108.6769 115.6547 123.12 121.1478 114.0869 124.3874 121.3057 119.1874 120.6516 120.1609 120.5188 117.5621 121.9191 118.9786 120.4046 120.6149 120.8452 119.7406 119.4141 119.2892 119.4729 121.2377 120.8773 119.1925 119.9289 119.0198 120.0951 120.8839 119.5635 118.7062 121.73 120.0071 119.6332 120.3567 120.6747 119.3628 119.9614 121.6037 112.5341 125.8622 -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 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 6 6 5 5 26 26 27 27 1 1 9 9 1 1 7 7 1 1 13 13 1 1 10 10 5 5 18 18 7 7 17 17 7 7 11 11 5 5 19 19 2 2 6 6 8 8 20 20 6 6 22 22 10 10 23 23 13 13 24 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 5 5 6 6 10 10 17 17 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 8 8 8 8 11 11 11 11 17 17 17 17 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 7 9 10 13 6 14 4 8 8 18 8 18 12 19 12 19 2 14 2 14 15 22 15 22 11 17 11 17 12 20 12 20 3 4 3 4 11 21 11 21 16 23 16 23 9 21 9 21 16 24 16 24 15 25 15 25 14 25 14 -157.4353 25.7382 -137.5655 47.7811 -2.8466 177.2268 0.001 179.9807 -176.9516 3.0095 -0.0571 179.904 176.9191 -2.5941 0.2618 -179.2514 3.9659 -176.1072 178.8024 -1.2707 175.7469 -3.8566 1.4608 -178.1427 -0.2195 179.8507 179.8192 -0.1106 0.2856 -179.8911 -179.7877 0.0356 179.7545 -0.2669 -0.1743 179.8044 -0.1934 -179.7846 179.3188 -0.2724 -179.7491 0.0856 0.3232 -179.8421 -0.0765 179.5117 -179.8965 -0.3083 -0.7157 179.9067 178.8846 -0.493 0.4007 -179.9876 -179.4288 0.1828 -0.2051 -179.8144 179.168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:16,15,12,11,9,14,13,7,8,5,10,6,17,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1;s5;s7;s5;s2s6;s8;s9s11;s6;s10;s13;s14s15;s3s4s8;s7;s9;s11;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.767838 0.000000 5.957076 7.995991 0.000000 5.098602 7.168531 2.234439 0.000000 1.393557 3.678326 4.765895 4.318058 0.000000 1.404517 2.436029 7.148739 6.464913 2.391731 0.000000 2.329370 4.626701 3.650052 2.919013 1.404155 3.618452 0.000000 3.618586 5.754195 2.366803 2.438521 2.399763 4.783852 1.398479 0.000000 2.476393 4.159833 4.978522 5.133695 1.399977 2.852373 2.457062 2.806618 0.000000 2.389038 1.365545 8.084276 7.362849 3.397254 1.412093 4.582461 5.737032 3.736025 0.000000 4.165397 6.087327 2.717217 3.665294 2.777046 5.043484 2.438881 1.403169 2.429467 5.959764 0.000000 3.716832 5.394747 4.115106 4.853554 2.402802 4.245020 2.816777 2.422109 1.397521 5.099070 1.397968 0.000000 2.453629 3.706225 7.679938 7.143506 3.132254 1.395193 4.343935 5.381335 3.293865 2.446742 5.491220 4.589729 0.000000 3.683443 2.368854 9.370307 8.729399 4.642907 2.436134 5.904411 7.016322 4.748961 1.403473 7.105492 6.092613 2.834563 0.000000 3.705836 4.160369 9.012851 8.533478 4.435465 2.399802 5.706558 6.715528 4.393064 2.795245 6.704805 5.659672 1.397149 2.437205 0.000000 4.174563 3.639734 9.767691 9.230136 5.043507 2.775488 6.357638 7.420335 5.004359 2.407560 7.412905 6.318309 2.431129 1.395150 1.402675 0.000000 4.795423 6.901810 1.379294 1.209235 3.750520 6.074624 2.468436 1.484925 4.291334 7.008719 2.516892 3.792457 6.691018 8.337082 8.059944 8.782105 0.000000 2.524297 4.752733 4.038103 2.653735 2.175442 3.916829 1.093082 2.179288 3.443432 4.816903 3.436435 3.909770 4.706599 6.171541 6.071559 6.685011 2.688360 0.000000 2.764563 3.918331 6.041014 6.205575 2.171332 2.573630 3.442475 3.896126 1.089527 3.285961 3.419030 2.166634 2.836498 4.048865 3.675314 4.195255 5.380779 4.339742 0.000000 5.257267 7.110524 2.351158 3.941095 3.869761 6.119274 3.422599 2.163205 3.421861 7.015249 1.092754 2.169526 6.513240 8.133627 7.693503 8.417957 2.732324 4.332919 4.325585 0.000000 4.620883 6.032472 4.749743 5.798132 3.394496 4.922384 3.907907 3.410739 2.155852 5.678725 2.158412 1.091139 5.120724 6.505237 6.012037 6.637461 4.672506 5.000908 2.491709 2.496812 0.000000 2.706104 4.589794 7.214633 6.741992 3.083608 2.157514 4.110599 5.034479 3.256495 3.430869 5.153335 4.376233 1.089494 3.923960 2.174455 3.426736 6.276905 4.491029 3.019882 6.125485 4.931870 0.000000 4.544761 2.585125 10.146624 9.483047 5.499995 3.420211 6.719031 7.819500 5.591059 2.158198 7.903056 6.891083 3.923301 1.088837 3.432721 2.176174 9.115641 6.951741 4.882982 8.911945 7.261159 5.012625 0.000000 4.599424 5.248831 9.585809 9.192633 5.212781 3.389485 6.436936 7.365252 5.071179 3.883878 7.282738 6.225527 2.155070 3.417454 1.088711 2.160939 8.693050 6.822345 4.344613 8.216728 6.484064 2.505262 4.327187 0.000000 5.265288 4.516741 10.817148 10.317995 6.115380 3.866568 7.441141 8.479925 5.991007 3.397029 8.410963 7.261043 3.414310 2.151125 2.160128 1.091130 9.855740 7.774405 5.110627 9.390499 7.485691 4.323753 2.504155 2.480966 0.000000 2.273500 1.003267 7.142708 6.225879 3.083532 2.491849 3.822874 4.958251 3.785902 1.958557 5.433834 4.933974 3.879937 3.221029 4.626949 4.364074 6.014978 3.877710 3.813269 6.452396 5.692915 4.586542 3.569696 5.701366 5.326010 0.000000 6.759565 8.789831 0.996123 2.347455 5.640843 8.004494 4.430686 3.253398 5.946409 8.933377 3.713144 5.111072 8.552660 10.246385 9.905718 10.667062 1.981707 4.639318 7.017000 3.293948 5.732024 8.064126 11.012275 10.476337 11.726690 7.897777 0.000000 1.2892783 0.2121682 0.2015026 -9.98502 -9.97617 -9.97049 -9.93696 -9.92586 -9.92471 -9.92271 -9.91868 -9.91814 -9.91309 -9.91057 -9.90988 -1.03796 -1.02018 -0.98587 -0.94900 -0.80995 -0.79046 -0.72147 -0.71450 -0.69134 -0.67281 -0.62181 -0.59938 -0.56625 -0.56077 -0.55289 -0.52134 -0.49433 -0.46462 -0.45353 -0.44968 -0.43332 -0.42272 -0.41573 -0.40996 -0.40375 -0.40167 -0.38068 -0.37618 -0.35908 -0.34816 -0.34569 -0.34346 -0.33494 -0.32140 -0.31314 -0.30645 -0.30008 -0.28154 -0.25293 -0.23957 -0.23934 -0.21837 -0.20242 -0.09107 -0.04973 -0.04719 -0.03076 0.00548 0.02414 0.03746 0.07988 0.08522 0.09682 0.10396 0.12112 0.12503 0.13265 0.13920 0.14089 0.15098 0.15551 0.16909 0.17067 0.18159 0.19384 0.21203 0.21885 0.22284 0.23983 0.24725 0.25036 0.25971 0.26554 0.26887 0.27630 0.28786 0.29452 0.31410 0.31856 0.32827 0.32871 0.33731 0.34769 0.35440 0.36071 0.36669 0.37003 0.37370 0.37857 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0.000000 5.330497 7.631039 2.415064 4.015070 3.915333 6.246858 3.445604 2.175519 3.451383 7.382304 1.092570 2.186666 6.423888 8.498703 7.681715 8.622906 2.761560 4.346541 4.358963 0.000000 4.653468 6.569684 4.836548 5.848512 3.427285 5.050684 3.923052 3.436365 2.169156 6.076616 2.174737 1.094957 5.032461 6.928795 6.032816 6.901662 4.712786 5.016909 2.504422 2.523426 0.000000 2.773058 4.619685 7.005265 6.536377 2.936588 2.173236 3.959640 4.808933 2.996742 3.452754 4.854111 4.053770 1.094819 3.938629 2.188155 3.449197 6.068891 4.437472 2.800843 5.802559 4.582357 0.000000 4.549518 2.641003 10.540932 9.604858 5.727922 3.429110 6.921241 8.143828 5.988460 2.160936 8.346364 7.370665 3.937655 1.093866 3.458382 2.194620 9.395176 7.053310 5.321816 9.396156 7.809452 5.032160 0.000000 4.672645 5.321572 9.483824 9.029066 5.201020 3.423181 6.381284 7.270203 5.037944 3.925458 7.165934 6.129057 2.174513 3.449243 1.094503 2.184090 8.573978 6.801303 4.370734 8.071102 6.370747 2.517373 4.366254 0.000000 5.321185 4.594754 10.996916 10.309149 6.254078 3.899987 7.537259 8.626951 6.227206 3.428844 8.623062 7.514139 3.442901 2.170343 2.180242 1.094976 9.960428 7.827785 5.412312 9.612681 7.779515 4.355542 2.524676 2.516197 0.000000 2.175058 0.994328 7.567558 6.413138 3.293499 2.458798 4.058002 5.319940 4.114602 1.956318 5.878120 5.361658 3.860194 3.243912 4.642058 4.395300 6.347283 4.003780 4.092907 6.928234 6.141503 4.562119 3.604621 5.718373 5.363569 0.000000 6.827463 9.155775 0.994643 2.383228 5.674135 8.089515 4.436097 3.260309 5.997939 9.183137 3.769764 5.179456 8.473538 10.480480 9.866960 10.780132 1.963425 4.602101 7.076500 3.378139 5.827719 7.831876 11.334631 10.332219 11.844774 8.252726 0.000000 1.2260000 0.2062653 0.1918485 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= 183 183 183 183 184 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6577 LenP2D= 21939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.38D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -800.968313769973 -800.965201486020 0.003112283953 -801.191716725884 -0.226515239864 -801.160441938082 0.031274787802 -801.261967015358 -0.101525077276 -801.271273535597 -0.009306520239 -801.272700526559 -0.001426990962 -801.272843087442 -0.000142560884 -801.272852667444 -0.000009580001 -801.272761657270 0.000091010174 -801.272761655117 0.000000002152 -801.272761894147 -0.000000239030 -801.272761981584 -0.000000087437 -801.272761990867 -0.000000009283 -801.272761991258 -0.000000000392 -801.272761991318 -0.000000000060 -801.272761991349 -0.000000000031 -801.272761991 17 7.982801725267e+02 -4.073674172974e+03 1.373445891364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85168497e-02 -2.50474640e-01 -1.13492911e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005417554 0.000615021 0.008086338 -0.017931323 -0.012964991 0.020796243 -0.018387067 -0.013128140 -0.021320725 0.000786618 0.035333761 0.063007709 -0.011973272 0.004809077 0.010390258 0.010595242 0.000269223 0.003660233 0.001834443 -0.000190044 -0.000897701 -0.008867522 0.004431581 0.008819149 0.009382915 -0.000536131 -0.002300310 0.005588759 0.006187163 -0.007948136 -0.008790316 -0.006486436 -0.010012147 -0.003492876 -0.005035876 -0.008143784 -0.004467904 0.002733273 -0.000934954 0.001508747 -0.002387934 0.001055783 0.003818617 0.007101869 -0.010465145 0.011791931 0.000252724 -0.004785348 0.003883812 -0.024196325 -0.043676734 -0.000202973 -0.000089215 0.000076090 0.002694091 -0.000207205 -0.000724600 0.000046671 0.000562813 0.000858140 0.000443766 -0.001351587 -0.002111914 -0.002440867 0.002444214 -0.000808304 0.001310817 -0.002122869 0.001986900 0.000944985 0.002600763 -0.003091943 0.002758997 0.000174277 -0.000922522 0.008310617 -0.000044504 -0.002241754 0.005435539 0.001225500 0.001649179 0.063007709 0.011855822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.282953596993 -801.282986073653 -0.000032476661 -801.282984793687 0.000001279966 -801.282986467115 -0.000001673428 -801.282986476651 -0.000000009536 -801.282986491354 -0.000000014703 -801.282986492327 -0.000000000973 -801.282986492400 -0.000000000073 -801.282986492415 -0.000000000015 -801.282986492 9 7.974955155677e+02 -4.039967741809e+03 1.357056572608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825083 -18.817953 -18.795762 -18.772665 -10.046199 -9.991603 -9.977209 -9.976918 -9.944707 -9.933271 -9.931651 -9.929221 -9.926932 -9.922394 -9.916087 -9.914574 -9.914016 -1.023191 -1.006028 -0.972597 -0.942343 -0.806636 -0.785202 -0.720465 -0.711670 -0.688135 -0.672810 -0.621093 -0.597809 -0.562845 -0.558744 -0.548194 -0.515852 -0.493078 -0.465736 -0.453440 -0.444592 -0.431001 -0.421406 -0.414831 -0.407982 -0.404648 -0.400282 -0.378488 -0.374802 -0.358355 -0.350220 -0.346889 -0.342873 -0.335138 -0.317990 -0.314391 -0.306176 -0.296430 -0.283675 -0.252865 -0.243624 -0.242016 -0.220012 -0.199102 -0.101170 -0.056783 -0.047372 -0.033969 -0.007242 0.019810 0.034193 0.079454 0.083388 0.088799 0.099525 0.113904 0.118823 0.130270 0.133567 0.137068 0.146222 0.150881 0.151498 0.159872 0.174698 0.182807 0.199449 0.214619 0.218275 0.234133 0.243565 0.248027 0.256975 0.260601 0.261485 0.275544 0.283754 0.291780 0.313908 0.318663 0.323620 0.331935 0.334882 0.347529 0.350358 0.357810 0.358558 0.363992 0.365228 0.371072 0.381756 0.386964 0.392657 0.400764 0.403297 0.408878 0.420000 0.421229 0.433729 0.439649 0.445690 0.452056 0.469285 0.476116 0.500159 0.510550 0.523526 0.535438 0.573576 0.593868 0.595343 0.605723 0.612561 0.613698 0.621397 0.629228 0.648710 0.653568 0.673446 0.690317 0.694925 0.699410 0.729512 0.773362 0.786580 0.799642 0.821971 0.829619 0.846625 0.891295 0.894540 0.919396 0.935589 0.937809 0.947447 0.958966 0.964926 0.986563 1.006347 1.017655 1.031968 1.055381 1.097598 1.113282 1.136848 1.172582 1.191344 1.199319 1.268243 1.285604 1.329492 1.447748 1.460962 1.573069 1.712825 1.720170 1.790088 22.232577 22.276062 22.457239 22.512845 22.521976 22.569864 22.571762 22.622924 22.630039 22.645679 22.689387 22.754268 22.758235 41.452535 41.517048 41.535263 41.555175 29.115927 29.116194 29.116825 29.117139 15.956812 15.956869 15.956291 15.955176 15.954221 15.954502 15.955647 15.953062 15.954667 15.954779 15.956348 15.956284 15.954931 2.506903 2.497547 2.639100 2.848569 1.565221 1.583437 1.716688 1.673774 1.701302 1.793106 1.717653 1.692363 1.651486 1.525830 1.709877 1.631862 1.612812 1.308018 1.606593 1.445880 1.607086 1.426660 2.327401 1.464817 1.265738 1.279480 1.435477 1.577647 1.769317 1.456205 1.611361 1.786696 1.728803 1.863813 1.777382 1.818083 1.455759 2.339030 1.322252 1.328499 2.464093 1.535151 1.793310 1.793720 1.503652 1.510510 1.670016 2.012877 2.072866 1.618303 1.738199 1.774783 1.778785 1.771742 1.782153 1.403986 1.231512 1.533608 1.334469 1.631324 1.413316 2.009821 2.236604 2.204888 1.466798 1.395799 1.137332 1.539317 1.378400 1.419746 1.302215 1.433257 1.842433 1.396983 1.419024 1.460237 1.449011 1.501022 1.666492 1.495278 1.749073 1.440169 1.499362 1.739969 1.958698 1.704257 1.799300 1.791586 1.717806 1.997224 2.289409 1.750481 1.602842 1.735017 2.100877 1.931516 2.040948 2.145897 1.737191 1.964405 1.566642 2.485548 1.774569 1.926266 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5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13225 0.85945 0.93404 0.91651 0.97792 1.30037 1.17334 0.18787 0.47933 0.39376 1.13230 0.85944 0.94892 0.89846 1.10706 1.22160 1.12769 0.29958 0.45356 0.37214 1.13236 0.85938 0.95273 0.89268 0.98880 1.25441 1.20252 0.21600 0.50150 0.43814 1.13254 0.85915 0.97618 0.85975 1.30421 1.02465 1.04365 0.45570 0.34719 0.24392 1.17447 0.81400 0.77568 0.30931 0.81016 0.83724 0.88195 -0.10051 0.13807 -0.01739 1.17437 0.81403 0.76419 0.31445 0.75379 0.90264 0.89956 -0.04410 0.12508 0.08472 1.17433 0.81397 0.74886 0.59772 0.90383 0.79692 0.92696 0.10889 0.21415 0.22111 1.17435 0.81399 0.75693 0.43056 0.89167 0.82135 0.89964 -0.09503 0.15543 -0.12634 1.17436 0.81410 0.75360 0.53223 0.95174 0.78926 0.88252 0.14243 0.20613 0.10592 1.17441 0.81396 0.77157 0.33323 0.95574 0.80138 0.78789 0.00094 0.14678 0.09644 1.17438 0.81405 0.75322 0.57129 0.95172 0.77709 0.88175 0.12774 0.19290 0.10030 1.17441 0.81412 0.75574 0.52930 0.90887 0.78773 0.90892 -0.07169 0.22159 0.16222 1.17435 0.81412 0.75128 0.51798 0.93901 0.82374 0.86526 0.10520 0.18506 0.14762 1.17435 0.81413 0.75138 0.53461 0.90956 0.84146 0.87633 0.11582 0.18399 0.11768 1.17439 0.81420 0.75182 0.52748 0.89585 0.83682 0.87856 -0.03250 0.20199 0.18486 1.17442 0.81418 0.75515 0.52607 0.93629 0.81335 0.85350 0.11219 0.13929 0.08530 1.17464 0.81386 0.80752 0.23464 0.86165 0.74894 0.82941 0.12604 0.16484 0.11943 0.50533 0.19625 0.51085 0.21118 0.51091 0.21071 0.51445 0.24948 0.51216 0.22410 0.51048 0.23510 0.51504 0.25360 0.51525 0.25320 0.47295 0.14622 0.47178 0.14150 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H -0.354840 -0.420757 -0.438539 -0.246931 0.377035 0.211274 -0.506741 0.277454 -0.352290 0.117654 -0.344440 -0.191210 -0.323623 -0.319300 -0.233471 -0.209748 0.119023 0.298412 0.277976 0.278377 0.236071 0.263735 0.254427 0.231361 0.231545 0.380830 0.386715 0.00000 -2.09242071e-01 -1.58934492e-01 -1.31167955e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5318 -0.4040 -3.3340 3.4002 -86.1708 -100.0576 -98.3409 5.1871 -0.7493 -1.8653 8.6856 -5.2012 -3.4845 5.1871 -0.7493 -1.8653 -62.5364 7.9714 -17.8161 -3.6300 6.4418 -35.0945 9.1914 -5.6674 -9.3008 0.3818 -4634.2473 -425.2444 -835.9584 -95.3204 -45.8209 -131.9459 2.0786 89.7905 12.4250 -1106.1839 -1234.4942 -192.3548 -52.6414 4.1264 24.8970 0 -801.2829865 9.853E-9 1.983E-5 6.4575472,-3.866942,-2.5906052,3.8565181,-0.5570897,-1.3867781 C01 [X(C13H10O4)] -0.2092421 -0.1589345 -1.3116795 @ 0.000003660 0.000009038 0.000064120 0.000024289 -0.000029905 0.000003052 -0.000008663 0.000005860 -0.000000245 -0.000019018 -0.000003352 -0.000007911 -0.000056639 -0.000008541 -0.000051050 0.000048756 -0.000020262 -0.000015446 0.000051667 0.000009373 0.000013343 -0.000050984 -0.000002239 -0.000003875 -0.000009942 -0.000006842 -0.000009708 -0.000022274 0.000034099 -0.000029695 -0.000006243 0.000017841 0.000022074 0.000025053 0.000007072 0.000000612 -0.000001911 0.000009791 -0.000012768 0.000015074 -0.000005148 0.000008322 -0.000007014 0.000001524 0.000018364 -0.000010467 -0.000012359 0.000004305 0.000058518 -0.000021902 -0.000019340 -0.000013504 -0.000006996 -0.000003639 0.000000246 0.000008610 0.000005220 -0.000000223 0.000006973 -0.000003094 -0.000003348 0.000009406 -0.000000475 0.000001742 -0.000004603 0.000010660 -0.000001503 -0.000000758 -0.000007384 0.000005715 0.000001969 0.000009970 -0.000001304 0.000000683 0.000001383 -0.000019970 -0.000003462 -0.000002930 -0.000001714 0.000004131 0.000006136 220.1366999999999 AuxInfo=1/0/N:16,15,12,11,9,14,13,7,8,5,10,6,17,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1;s5;s7;s5;s2s6;s8;s9s11;s6;s10;s13;s14s15;s3s4s8;s7;s9;s11;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000182221 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:16,15,12,11,9,14,13,7,8,5,10,6,17,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1;s5;s7;s5;s2s6;s8;s9s11;s6;s10;s13;s14s15;s3s4s8;s7;s9;s11;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25573.inp" -scrdir="/scratch/" chk=000182221-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 000182221 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000065 0.000023 0.023409 0.007536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.833785e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.1326493701 190 448 190 60 60 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 27 27 27 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 0 220.1366999999999 AuxInfo=1/0/N:16,15,12,11,9,14,13,7,8,5,10,6,17,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1;s5;s7;s5;s2s6;s8;s9s11;s6;s10;s13;s14s15;s3s4s8;s7;s9;s11;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.721840 0.000000 6.073144 8.436280 0.000000 5.111650 7.343022 2.321770 0.000000 1.418670 3.927456 4.841257 4.294738 0.000000 1.428051 2.449021 7.286617 6.465259 2.475986 0.000000 2.392005 4.869037 3.702371 2.888887 1.407257 3.688383 0.000000 3.698066 6.129800 2.406372 2.445156 2.434927 4.887497 1.415980 0.000000 2.492052 4.564471 5.053445 5.133431 1.415408 2.973774 2.458516 2.830010 0.000000 2.389570 1.396160 8.400946 7.462006 3.602017 1.419778 4.762145 6.006125 4.062338 0.000000 4.238633 6.571885 2.778825 3.711879 2.822864 5.170758 2.461562 1.419005 2.456050 6.308440 0.000000 3.760334 5.890876 4.189229 4.884760 2.436878 4.373776 2.828127 2.441588 1.413124 5.469201 1.410480 0.000000 2.507670 3.739126 7.641334 7.028100 3.104183 1.406960 4.299870 5.320640 3.243020 2.463981 5.414367 4.511400 0.000000 3.697690 2.427786 9.671862 8.800889 4.832491 2.444147 6.062652 7.265883 5.076162 1.410868 7.446473 6.468626 2.843998 0.000000 3.772550 4.227132 9.021881 8.438168 4.472552 2.431034 5.707075 6.711276 4.445760 2.830993 6.706348 5.681113 1.414189 2.457892 0.000000 4.226829 3.714700 9.940715 9.224968 5.175334 2.805014 6.450456 7.560878 5.225827 2.439602 7.610736 6.551263 2.451270 1.412370 1.416192 0.000000 4.873681 7.235488 1.404033 1.254372 3.779675 6.158972 2.484569 1.488957 4.318290 7.238950 2.542592 3.822093 6.622742 8.544520 8.030888 8.884522 0.000000 2.601796 4.875736 4.060917 2.572996 2.178638 3.972049 1.093858 2.181269 3.450621 4.919096 3.452033 3.921983 4.698701 6.253995 6.082910 6.739839 2.680769 0.000000 2.755585 4.310516 6.121718 6.205724 2.183569 2.702893 3.447873 3.924066 1.094110 3.631453 3.448227 2.183749 2.819711 4.424557 3.783009 4.478537 5.412213 4.352444 0.000000 5.330497 7.631040 2.415063 4.015070 3.915333 6.246858 3.445604 2.175518 3.451384 7.382305 1.092571 2.186666 6.423888 8.498703 7.681715 8.622907 2.761560 4.346542 4.358963 0.000000 4.653468 6.569685 4.836547 5.848512 3.427285 5.050684 3.923051 3.436364 2.169156 6.076617 2.174737 1.094957 5.032460 6.928795 6.032815 6.901662 4.712785 5.016909 2.504422 2.523426 0.000000 2.773058 4.619685 7.005265 6.536377 2.936588 2.173236 3.959640 4.808934 2.996742 3.452755 4.854111 4.053770 1.094819 3.938629 2.188155 3.449197 6.068891 4.437473 2.800843 5.802559 4.582357 0.000000 4.549518 2.641003 10.540932 9.604858 5.727922 3.429110 6.921240 8.143828 5.988459 2.160935 8.346364 7.370665 3.937655 1.093866 3.458382 2.194620 9.395176 7.053310 5.321816 9.396156 7.809452 5.032161 0.000000 4.672645 5.321572 9.483824 9.029066 5.201020 3.423181 6.381284 7.270204 5.037944 3.925458 7.165934 6.129057 2.174513 3.449243 1.094503 2.184090 8.573979 6.801303 4.370734 8.071102 6.370747 2.517372 4.366254 0.000000 5.321185 4.594754 10.996916 10.309149 6.254078 3.899987 7.537258 8.626952 6.227206 3.428844 8.623063 7.514139 3.442902 2.170343 2.180242 1.094976 9.960429 7.827785 5.412312 9.612681 7.779516 4.355542 2.524677 2.516197 0.000000 2.175058 0.994328 7.567558 6.413139 3.293499 2.458798 4.058002 5.319940 4.114602 1.956318 5.878120 5.361657 3.860194 3.243912 4.642059 4.395300 6.347284 4.003779 4.092907 6.928234 6.141504 4.562119 3.604620 5.718373 5.363569 0.000000 6.827463 9.155775 0.994644 2.383228 5.674135 8.089516 4.436098 3.260309 5.997939 9.183137 3.769765 5.179456 8.473538 10.480481 9.866960 10.780133 1.963425 4.602101 7.076500 3.378139 5.827719 7.831876 11.334631 10.332219 11.844774 8.252726 0.000000 C13H10O4 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 0 220.1366999999999 AuxInfo=1/0/N:16,15,12,11,9,14,13,7,8,5,10,6,17,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1;s5;s7;s5;s2s6;s8;s9s11;s6;s10;s13;s14s15;s3s4s8;s7;s9;s11;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2260000 0.2062653 0.1918485 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= 7503 NPrTT= 39168 LenC2= 6577 LenP2D= 21939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.38D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -800.987035029192 -801.081098957570 -0.094063928377 -801.160593414902 -0.079494457332 -800.548998803509 0.611594611393 -801.226771976453 -0.677773172944 -801.272049610172 -0.045277633719 -801.282574786598 -0.010525176425 -801.282975710880 -0.000400924283 -801.283005384897 -0.000029674017 -801.283016521171 -0.000011136274 -801.282988751470 0.000027769700 -801.282988888268 -0.000000136797 -801.282989025272 -0.000000137004 -801.282989120637 -0.000000095365 -801.282989159865 -0.000000039229 -801.282989160615 -0.000000000750 -801.282989160680 -0.000000000065 -801.282989160672 0.000000000008 -801.282989161 18 7.974955614924e+02 -4.039967824171e+03 1.357056624148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121594. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.29D-15 1.19D-09 XBig12= 4.64D+02 1.04D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.29D-15 1.19D-09 XBig12= 1.17D+02 2.33D+00. 81 vectors produced by pass 2 Test12= 9.29D-15 1.19D-09 XBig12= 7.39D-01 9.00D-02. 81 vectors produced by pass 3 Test12= 9.29D-15 1.19D-09 XBig12= 5.34D-04 1.87D-03. 70 vectors produced by pass 4 Test12= 9.29D-15 1.19D-09 XBig12= 1.09D-07 3.22D-05. 14 vectors produced by pass 5 Test12= 9.29D-15 1.19D-09 XBig12= 8.01D-12 3.06D-07. 3 vectors produced by pass 6 Test12= 9.29D-15 1.19D-09 XBig12= 1.88D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.50D-15 Solved reduced A of dimension 411 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.196 -7.518 139.789 -3.883 0.958 91.452 402.215 -14.368 318.390 -14.598 8.605 171.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1357.400S 2017-10-26T12:16:25.000+02:00 -18.82509 -18.81795 -18.79576 -18.77266 -10.04620 -9.99160 -9.97721 -9.97692 -9.94471 -9.93327 -9.93165 -9.92922 -9.92693 -9.92239 -9.91608 -9.91457 -9.91401 -1.02319 -1.00603 -0.97260 -0.94234 -0.80663 -0.78520 -0.72046 -0.71167 -0.68813 -0.67281 -0.62109 -0.59781 -0.56284 -0.55874 -0.54819 -0.51585 -0.49308 -0.46574 -0.45344 -0.44459 -0.43100 -0.42141 -0.41483 -0.40798 -0.40465 -0.40028 -0.37849 -0.37480 -0.35835 -0.35022 -0.34689 -0.34287 -0.33514 -0.31799 -0.31439 -0.30618 -0.29643 -0.28368 -0.25287 -0.24362 -0.24201 -0.22001 -0.19910 -0.10117 -0.05678 -0.04737 -0.03397 -0.00724 0.01981 0.03419 0.07946 0.08339 0.08880 0.09953 0.11391 0.11882 0.13027 0.13357 0.13707 0.14622 0.15088 0.15150 0.15987 0.17470 0.18280 0.19945 0.21461 0.21828 0.23414 0.24357 0.24802 0.25698 0.26060 0.26148 0.27554 0.28377 0.29178 0.31390 0.31867 0.32363 0.33193 0.33489 0.34753 0.35035 0.35781 0.35856 0.36400 0.36522 0.37107 0.38176 0.38697 0.39269 0.40077 0.40332 0.40888 0.42002 0.42124 0.43373 0.43963 0.44568 0.45206 0.46928 0.47612 0.50017 0.51054 0.52352 0.53544 0.57358 0.59386 0.59536 0.60572 0.61257 0.61368 0.62139 0.62922 0.64871 0.65357 0.67345 0.69032 0.69493 0.69941 0.72951 0.77336 0.78658 0.79964 0.82198 0.82962 0.84662 0.89130 0.89454 0.91939 0.93559 0.93781 0.94745 0.95897 0.96493 0.98656 1.00634 1.01766 1.03195 1.05537 1.09760 1.11329 1.13684 1.17257 1.19134 1.19932 1.26824 1.28561 1.32949 1.44774 1.46097 1.57307 1.71283 1.72016 1.79008 22.23258 22.27606 22.45724 22.51285 22.52198 22.56987 22.57176 22.62292 22.63004 22.64568 22.68939 22.75427 22.75824 41.45253 41.51705 41.53526 41.55517 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H -0.354829 -0.420738 -0.438541 -0.246926 0.377107 0.211242 -0.506758 0.277511 -0.352307 0.117619 -0.344484 -0.191222 -0.323594 -0.319278 -0.233487 -0.209748 0.119015 0.298393 0.277966 0.278384 0.236072 0.263716 0.254421 0.231371 0.231543 0.380836 0.386718 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.354829 -0.039902 -0.051823 -0.246926 0.377107 0.211242 -0.208365 0.277511 -0.074341 0.117619 -0.066100 0.044851 -0.059878 -0.064857 -0.002117 0.021794 0.119015 0.00000 1.87710757e-01 1.30838166e+00 2.05781103e-01 2.40196261e+02 -7.51794004e+00 1.39789097e+02 -3.88283138e+00 9.58456609e-01 9.14523702e+01 -2.8964 -2.0358 -0.0002 0.0006 0.0007 6.6141 22.1658 31.9637 57.5827 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0354 31.9474 57.5801 77.4844 143.8096 154.2899 186.9621 205.5681 241.3771 280.3298 313.1142 377.6354 425.2482 436.2572 441.0069 483.3192 502.4003 516.7562 526.3176 548.5972 579.6150 595.7264 600.3165 621.1269 681.5971 693.6271 720.1353 732.8995 752.7111 756.6931 812.5329 817.0578 848.8115 901.1174 922.7233 930.6629 937.6907 969.8021 986.6186 992.7231 1022.7612 1040.3058 1079.6962 1089.2214 1118.1207 1158.5914 1166.6263 1175.9104 1180.3839 1206.8268 1251.2587 1280.7447 1309.4210 1323.3673 1392.9877 1401.7257 1439.4975 1453.9562 1467.7120 1480.2924 1583.7838 1604.2585 1612.1987 1619.4995 1644.7991 3139.7169 3145.4627 3151.3742 3166.3724 3167.6207 3171.8298 3179.0502 3188.2759 3512.9842 3531.7375 6.3277 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