Gaussian 09 GINC-KIMIK2125 CBGUSER 000078614 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:15,14,13,12,10,9,11,6,5,8,7,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s7;s6;s5;s8s9;s6;s10;s12s13;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16350.inp" -scrdir="/scratch/" chk=000078614.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 12 12 13 13 14 15 15 15 8 15 4 4 7 6 7 10 9 12 8 11 11 16 13 17 18 14 19 14 20 21 22 23 24 1.364 1.4254 1.2506 1.2505 1.4286 1.4152 1.4043 1.4045 1.4045 1.4044 1.3951 1.3917 1.3951 1.088 1.3952 1.0748 1.0867 1.3952 1.088 1.3916 1.0867 1.0861 1.0935 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 3 6 6 7 5 5 9 4 4 5 1 1 7 6 6 11 5 5 13 8 8 9 6 6 14 10 10 14 12 12 13 1 1 1 22 22 23 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 3 7 7 7 10 10 9 12 12 5 8 8 7 11 11 11 16 16 13 17 17 9 18 18 14 19 19 14 20 20 13 21 21 22 23 24 23 24 24 116.9616 122.7231 118.6333 118.6435 119.2819 119.2827 121.4354 119.2769 119.2735 121.4497 121.3166 118.0096 120.6737 121.3269 118.6258 120.0473 120.6708 120.5352 118.794 120.6695 130.5853 108.7452 120.0494 120.4499 119.5006 120.6764 120.5298 118.7938 120.0467 120.2291 119.7243 120.0512 119.9367 120.012 108.4604 112.3123 109.3349 108.9081 108.4737 109.2739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 9 9 4 4 5 5 1 1 7 7 6 6 16 16 5 5 17 17 6 6 19 19 10 10 20 20 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 8 8 15 15 15 7 7 7 7 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 7 11 22 23 24 5 8 5 8 9 12 9 12 4 8 4 8 13 17 13 17 11 16 11 16 14 19 14 19 1 11 1 11 9 18 9 18 8 18 8 18 14 20 14 20 13 21 13 21 12 21 12 21 -90.0071 90.0283 159.7137 39.2977 -82.1767 0.0014 179.9569 179.9715 -0.0731 0.0065 179.9994 -179.9955 -0.0026 179.9525 -0.0018 -0.0455 -179.9998 0.0014 179.9484 179.9994 -0.0537 -0.0102 179.9809 179.9971 -0.0119 0.0026 -179.9991 179.9953 -0.0063 0.0808 -179.9551 -179.9635 0.0006 179.9608 0.0215 -0.0042 -179.9436 0.0091 179.949 -179.9821 -0.0422 0.0 179.9946 -179.9575 0.0371 -0.0013 -179.9985 -179.9996 0.0031 0.0 179.9972 -179.9947 0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 30723 LenC2= 5492 LenP2D= 19107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.79D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00628 0.01280 0.01843 0.01991 0.02007 0.02021 0.02085 0.02093 0.02097 0.02114 0.02153 0.02169 0.02174 0.02180 0.02209 0.02519 0.03943 0.09748 0.10277 0.10857 0.13367 0.15740 0.15861 0.15994 0.16000 0.16005 0.16033 0.16090 0.16450 0.21283 0.22012 0.22563 0.22958 0.23882 0.24452 0.24873 0.25117 0.26340 0.30752 0.33951 0.34302 0.34421 0.34998 0.35045 0.35124 0.35185 0.35275 0.36118 0.36684 0.38482 0.40249 0.41733 0.41984 0.43939 0.44936 0.45235 0.45514 0.46059 0.46478 0.48167 0.50628 0.52656 0.66280 0.80184 0.88670 RFO step: Lambda=-4.75402324D-07. 1 2 3 0.00118456 0.00000115 0.00000000 0.00000112 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.64428 2.79606 2.44123 2.44048 2.79345 2.74269 2.72307 2.71083 2.71016 2.70781 2.65651 2.70038 2.63147 2.07103 2.64065 2.06454 2.06838 2.63666 2.07147 2.70121 2.06964 2.06913 2.07785 2.08649 2.09211 2.03091 2.16176 2.06982 2.05140 2.04465 2.07014 2.16788 2.08865 2.08374 2.11079 2.09659 2.05298 2.13329 2.09420 2.09829 2.08490 2.11737 2.07092 2.09472 2.10196 2.08928 2.09173 2.09669 2.06764 2.11823 2.10861 2.07015 2.10442 2.11220 2.08525 2.08570 2.08968 2.10208 2.09142 1.83771 1.90530 1.94216 1.92669 1.91985 1.93016 -1.96040 1.29734 -3.00006 1.21456 -0.92063 0.87033 -2.29816 -2.25025 0.86444 0.03153 -3.11196 3.14013 -0.00335 3.06763 -0.04578 -0.03894 3.13083 -0.00368 3.11548 3.10241 -0.06161 -0.00203 3.11994 3.14148 -0.01973 0.00644 -3.13818 -3.13707 0.00150 0.17232 -3.08453 -2.99678 0.02956 3.02816 -0.07618 0.00210 -3.10224 -0.01551 3.08773 -3.13722 -0.03398 0.00783 3.13997 -3.11130 0.02084 -0.00246 3.14047 -3.14097 0.00196 -0.00476 3.13550 -3.13690 0.00336 0.00008 -0.00001 0.00007 -0.00011 0.00002 -0.00004 -0.00006 -0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00009 -0.00001 -0.00015 0.00016 0.00003 0.00004 -0.00007 0.00000 -0.00002 0.00002 -0.00030 0.00029 0.00001 0.00012 -0.00008 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00002 -0.00002 0.00000 -0.00002 -0.00007 -0.00007 -0.00001 -0.00002 -0.00001 -0.00005 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 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 0.00000 -0.00043 -0.00011 0.00008 0.00026 -0.00023 -0.00002 0.00008 -0.00002 0.00004 -0.00005 0.00010 0.00008 -0.00004 0.00000 0.00002 0.00002 0.00005 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00003 0.00040 -0.00007 -0.00013 0.00020 0.00015 -0.00002 -0.00014 -0.00013 0.00001 0.00013 -0.00029 0.00027 0.00000 0.00021 0.00008 -0.00021 0.00001 0.00008 -0.00008 0.00004 0.00002 -0.00006 0.00020 -0.00012 -0.00008 0.00003 -0.00003 0.00000 -0.00003 -0.00004 0.00007 -0.00002 -0.00004 0.00007 0.00022 -0.00003 -0.00005 0.00002 0.00005 -0.00019 -0.00008 -0.00088 0.00171 0.00158 0.00187 -0.00020 -0.00050 0.00010 -0.00020 -0.00022 -0.00001 -0.00055 -0.00034 0.00022 0.00053 0.00057 0.00088 0.00041 0.00025 0.00006 -0.00010 -0.00040 0.00005 -0.00062 -0.00017 -0.00001 0.00011 0.00020 0.00032 -0.00074 0.00008 -0.00105 -0.00024 0.00042 0.00050 -0.00041 -0.00033 0.00072 0.00064 0.00027 0.00018 -0.00013 -0.00014 0.00003 0.00001 0.00029 0.00006 0.00017 -0.00006 -0.00023 0.00000 -0.00021 0.00001 0.00008 -0.00018 0.00010 -0.00015 0.00013 0.00003 0.00012 0.00003 -0.00004 -0.00001 -0.00002 0.00006 -0.00009 0.00000 -0.00004 -0.00002 -0.00004 -0.00003 0.00000 -0.00006 0.00000 -0.00002 -0.00002 -0.00006 -0.00006 0.00030 -0.00018 -0.00006 0.00024 -0.00009 -0.00007 0.00017 0.00012 0.00006 -0.00018 -0.00020 0.00026 -0.00006 0.00004 -0.00021 0.00011 -0.00002 -0.00004 0.00006 -0.00001 -0.00018 0.00019 -0.00005 0.00005 0.00001 -0.00002 -0.00002 0.00003 0.00006 -0.00003 -0.00003 -0.00002 0.00005 -0.00002 -0.00001 0.00016 0.00005 -0.00012 0.00002 -0.00010 -0.00070 -0.00006 -0.00018 -0.00012 -0.00013 -0.00238 -0.00237 -0.00251 -0.00249 -0.00002 -0.00016 0.00024 0.00011 0.00030 0.00028 0.00002 0.00000 -0.00028 -0.00003 0.00000 0.00026 0.00020 -0.00002 0.00033 0.00012 0.00013 0.00000 0.00000 -0.00013 -0.00004 -0.00070 -0.00003 -0.00068 0.00020 -0.00011 0.00084 0.00053 -0.00061 -0.00029 -0.00039 -0.00007 0.00021 0.00020 -0.00004 -0.00005 -0.00021 -0.00001 -0.00008 0.00012 0.00004 -0.00016 0.00004 -0.00015 -0.00035 -0.00029 0.00018 0.00011 -0.00010 0.00000 0.00020 0.00001 0.00000 -0.00006 0.00009 0.00014 -0.00013 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00000 -0.00002 -0.00002 0.00000 -0.00004 0.00070 -0.00025 -0.00019 0.00044 0.00007 -0.00010 0.00003 -0.00001 0.00007 -0.00005 -0.00049 0.00054 -0.00006 0.00025 -0.00013 -0.00010 -0.00001 0.00003 -0.00002 0.00004 -0.00016 0.00013 0.00015 -0.00007 -0.00007 0.00001 -0.00004 0.00004 0.00003 -0.00008 0.00004 -0.00005 0.00001 0.00004 0.00022 0.00014 0.00000 -0.00010 0.00007 -0.00029 -0.00078 -0.00094 0.00153 0.00146 0.00174 -0.00258 -0.00286 -0.00241 -0.00269 -0.00024 -0.00017 -0.00031 -0.00023 0.00052 0.00081 0.00059 0.00088 0.00013 0.00023 0.00006 0.00016 -0.00020 0.00003 -0.00028 -0.00005 0.00012 0.00012 0.00020 0.00019 -0.00078 -0.00062 -0.00108 -0.00092 0.00062 0.00039 0.00044 0.00021 0.00011 0.00035 -0.00012 0.00011 0.00008 0.00006 -0.00001 -0.00003 0.00009 0.00005 0.00009 0.00006 -0.00019 -0.00015 -0.00017 -0.00014 2.64392 2.79577 2.44141 2.44058 2.79336 2.74269 2.72327 2.71084 2.71016 2.70775 2.65659 2.70052 2.63134 2.07104 2.64064 2.06454 2.06839 2.63666 2.07148 2.70115 2.06964 2.06912 2.07783 2.08649 2.09207 2.03162 2.16151 2.06963 2.05184 2.04472 2.07005 2.16791 2.08864 2.08381 2.11074 2.09611 2.05351 2.13323 2.09444 2.09816 2.08479 2.11736 2.07096 2.09471 2.10200 2.08912 2.09186 2.09684 2.06758 2.11816 2.10862 2.07010 2.10446 2.11223 2.08517 2.08575 2.08964 2.10209 2.09146 1.83793 1.90544 1.94215 1.92659 1.91992 1.92987 -1.96119 1.29640 -2.99854 1.21602 -0.91890 0.86775 -2.30103 -2.25265 0.86175 0.03129 -3.11212 3.13982 -0.00358 3.06815 -0.04497 -0.03835 3.13171 -0.00355 3.11571 3.10247 -0.06145 -0.00224 3.11997 3.14120 -0.01978 0.00656 -3.13806 -3.13687 0.00169 0.17154 -3.08515 -2.99785 0.02864 3.02878 -0.07579 0.00254 -3.10203 -0.01540 3.08808 -3.13735 -0.03387 0.00791 3.14003 -3.11132 0.02081 -0.00238 3.14052 -3.14088 0.00202 -0.00495 3.13535 -3.13707 0.00323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000052 0.006552 0.001184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.448572e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 12 12 13 13 14 15 15 15 8 15 4 4 7 6 7 10 9 12 8 11 11 16 13 17 18 14 19 14 20 21 22 23 24 1.3993 1.4796 1.2918 1.2914 1.4782 1.4514 1.441 1.4345 1.4342 1.4329 1.4058 1.429 1.3925 1.0959 1.3974 1.0925 1.0945 1.3953 1.0962 1.4294 1.0952 1.0949 1.0996 1.1041 1.1071 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 2 2 3 6 6 7 5 5 9 4 4 5 1 1 7 6 6 11 5 5 13 8 8 9 6 6 14 10 10 14 12 12 13 1 1 1 22 22 23 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 3 7 7 7 10 10 9 12 12 5 8 8 7 11 11 11 16 16 13 17 17 9 18 18 14 19 19 14 20 20 13 21 21 22 23 24 23 24 24 116.3626 123.8597 118.5921 117.5364 117.1499 118.6104 124.2102 119.671 119.3896 120.9394 120.126 117.6269 122.2283 119.9886 120.2232 119.4558 121.3166 118.6552 120.0187 120.4335 119.7068 119.8472 120.1317 118.4672 121.3656 120.8146 118.6106 120.5745 121.02 119.4758 119.502 119.7299 120.4405 119.8295 105.2933 109.1659 111.2773 110.3914 109.9992 110.5902 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 15 15 8 8 8 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 9 9 4 4 5 5 1 1 7 7 6 6 16 16 5 5 17 17 6 6 19 19 10 10 20 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 8 8 15 15 15 7 7 7 7 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 7 11 22 23 24 5 8 5 8 9 12 9 12 4 8 4 8 13 17 13 17 11 16 11 16 14 19 14 19 1 11 1 11 9 18 9 18 8 18 8 18 14 20 14 20 13 21 13 21 12 21 12 -112.3229 74.3321 -171.891 69.5893 -52.7484 49.8662 -131.6751 -128.9297 49.529 1.8065 -178.3019 179.9162 -0.1922 175.7625 -2.6233 -2.2308 179.3835 -0.2109 178.5039 177.7551 -3.5301 -0.1164 178.7596 179.9938 -1.1303 0.3691 -179.8044 -179.7407 0.0858 9.8733 -176.7306 -171.7026 1.6935 173.5007 -4.3649 0.1203 -177.7453 -0.8889 176.9136 -179.7497 -1.9472 0.4484 179.9071 -178.2645 1.1941 -0.1411 179.9356 -179.9643 0.1125 -0.2726 179.6512 -179.7311 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 1.13216 0.85958 0.93128 0.88935 0.99215 1.40390 1.09153 0.16176 0.46260 0.31872 1.13262 0.85891 0.98058 0.91844 1.24106 1.04831 1.05238 0.34037 0.26620 0.37954 1.13265 0.85887 0.98376 0.92627 0.89844 1.39137 1.03916 0.16034 0.42229 0.36142 1.15951 0.83051 0.89479 0.58849 0.97716 1.00635 0.99224 0.05708 0.16616 0.30310 1.17423 0.81371 0.75619 0.41455 0.92102 0.94595 0.79592 -0.09621 -0.11180 0.20312 1.17425 0.81376 0.75882 0.39406 0.94271 0.92442 0.79149 -0.13878 -0.36008 0.19950 1.17418 0.81378 0.75686 0.34197 0.93783 0.82837 0.87884 -0.05505 0.03124 0.22252 1.17437 0.81385 0.77641 0.27648 0.80268 0.96853 0.79710 -0.05823 0.00872 0.18160 1.17438 0.81393 0.75751 0.56176 0.93646 0.94975 0.73074 0.17668 0.13040 0.22949 1.17431 0.81393 0.75540 0.52954 0.92711 0.97682 0.73729 -0.01245 0.17566 0.22533 1.17431 0.81401 0.75115 0.54532 0.93698 0.93563 0.77660 0.08351 0.11305 0.24300 1.17434 0.81397 0.75288 0.54809 0.92263 0.94967 0.75933 0.06715 0.22152 0.24301 1.17439 0.81401 0.75635 0.53835 0.94365 0.93908 0.73712 0.06444 0.09163 0.23808 1.17438 0.81410 0.75689 0.51591 0.95033 0.92702 0.74958 0.15098 -0.04687 0.23549 1.17431 0.81430 0.74936 0.66760 0.91291 0.97565 0.76842 0.18008 0.18908 0.10409 0.51795 0.22986 0.51189 0.17734 0.51386 0.22268 0.51910 0.23012 0.52022 0.23718 0.52021 0.24193 0.51514 0.22870 0.51706 0.26060 0.51961 0.26535 2.7289 4.4389 -1.7887 5.5091 -77.8663 -84.7207 -87.7085 -7.2199 5.8208 -0.2837 5.5655 -1.2888 -4.2767 -7.2199 5.8208 -0.2837 33.2815 38.3149 6.8931 25.4003 13.3366 -22.7473 -10.4812 -6.8282 1.4457 3.9154 -2237.3394 -1124.8774 -147.1445 -38.4545 39.2915 -29.0734 9.3370 -13.8106 0.1613 -581.8987 -462.4929 -225.9632 -7.8518 -3.6870 10.1145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,14,13,12,10,9,11,6,5,8,7,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s7;s6;s5;s8s9;s6;s10;s12s13;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.812655 0.000000 2.818880 2.279419 0.000000 2.800760 1.291841 1.291445 0.000000 3.759829 2.994703 3.534135 2.529790 0.000000 4.249510 4.395568 4.715142 3.832898 1.451369 0.000000 2.429112 2.383657 2.370266 1.478232 1.440987 2.468119 0.000000 1.399292 3.502848 2.906628 2.467503 2.492626 2.855356 1.405763 0.000000 3.718639 5.082979 4.983138 4.295605 2.494798 1.434154 2.819365 2.445173 0.000000 4.966795 2.962871 4.029808 2.991251 1.434510 2.481579 2.541388 3.824393 3.793374 0.000000 2.452150 4.739103 4.265433 3.784640 2.877278 2.464127 2.448229 1.428980 1.392514 4.310887 0.000000 5.682013 5.389457 5.940984 5.017064 2.490160 1.432912 3.783000 4.288242 2.494620 2.841505 3.772117 0.000000 6.199552 4.292687 5.389187 4.386828 2.457891 2.838174 3.802407 4.949612 4.272307 1.397372 5.131869 2.442968 0.000000 6.509672 5.355963 6.222820 5.242476 2.860682 2.459328 4.299417 5.146381 3.770965 2.460609 4.923252 1.395258 1.429421 0.000000 1.479610 4.858003 3.208463 3.701356 4.762977 5.154332 3.475351 2.446630 4.481647 5.957292 3.178376 6.558662 7.167026 7.435189 0.000000 4.607172 6.160118 6.050625 5.391447 3.480332 2.182961 3.915290 3.440796 1.095944 4.662075 2.160363 2.709707 4.896620 4.100259 5.247450 0.000000 5.118671 2.305375 3.658184 2.665520 2.191962 3.474905 2.797406 4.195776 4.680761 1.092507 4.967902 3.933688 2.160047 3.448092 6.094905 5.625453 0.000000 2.667780 5.629955 4.961751 4.641582 3.970672 3.463053 3.428985 2.175098 2.173421 5.404436 1.094540 4.665268 6.201929 5.901345 3.099398 2.510746 6.043232 0.000000 6.279544 6.413838 6.847886 5.974080 3.476838 2.181545 4.647805 4.906789 2.708433 3.937643 4.097018 1.096177 3.443703 2.168936 7.079095 2.460442 5.029823 4.807242 0.000000 7.117994 4.738549 6.005317 5.037239 3.447977 3.933355 4.694307 5.929199 5.367499 2.158293 6.203515 3.430103 1.095208 2.187375 8.082051 5.973415 2.480091 7.280548 4.343927 0.000000 7.587016 6.362680 7.283867 6.312057 3.955508 3.454422 5.394319 6.214691 4.658537 3.445273 5.896555 2.166484 2.190704 1.094937 8.494586 4.802722 4.341850 6.824779 2.507581 2.513409 0.000000 2.063125 5.387522 3.792444 4.360272 5.689693 6.128403 4.334493 3.323639 5.418989 6.850750 4.059964 7.549052 8.106605 8.421180 1.099550 6.149955 6.901675 3.827014 8.064727 8.998854 9.490548 0.000000 2.116840 4.622872 2.611488 3.413341 4.718020 5.284082 3.453182 2.795747 4.839740 5.752653 3.700646 6.642460 6.983694 7.378885 1.104121 5.677493 5.782098 3.845885 7.251419 7.823817 8.434656 1.809451 0.000000 2.145640 5.665890 4.074133 4.460828 5.007156 5.094538 3.915303 2.708119 4.189816 6.304658 2.919624 6.434600 7.387157 7.452305 1.107098 4.771107 6.609730 2.569984 6.799566 8.365697 8.463715 1.807576 1.817834 0.000000 1.0356866 0.4977305 0.3526555 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= 166 166 166 166 166 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 30723 LenC2= 5462 LenP2D= 18873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.99D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -703.628755253858 -703.745404081369 -0.116648827511 -703.923915846395 -0.178511765027 -703.931258518951 -0.007342672556 -703.949569051527 -0.018310532576 -703.967437935292 -0.017868883764 -703.971022875300 -0.003584940008 -703.971198559547 -0.000175684247 -703.971229271224 -0.000030711677 -703.971231398124 -0.000002126899 -703.971337649968 -0.000106251844 -703.971337901132 -0.000000251164 -703.971337883624 0.000000017508 -703.971337980490 -0.000000096866 -703.971337985218 -0.000000004728 -703.971337985597 -0.000000000379 -703.971337985768 -0.000000000170 -703.971337985786 -0.000000000019 -703.971337985767 0.000000000020 -703.971337986 19 7.020781655596e+02 -3.584731292800e+03 1.208661139782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289248. IVT= 105622 IEndB= 105622 NGot= 4160749568 MDV= 4059873641 LenX= 4059873641 LenY= 4059844976 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07361806e+00 1.74640836e+00 -7.03732516e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.010369526 0.018085387 0.025683132 0.016644780 -0.054738387 -0.001714524 -0.054316119 -0.016138051 0.001310660 0.005382996 0.016392077 0.000135061 -0.001487855 -0.024365305 0.000558387 0.006626029 0.006729278 -0.000348378 -0.009277502 0.013608368 0.000031666 -0.007776878 -0.006446349 -0.003140635 -0.016702419 0.014558453 0.002387100 0.047073931 -0.021573377 -0.003759959 0.019816577 0.024124430 0.000970097 0.021857802 -0.000522894 -0.001637218 -0.004476402 -0.002591182 0.000092409 0.013994258 0.022068735 -0.000181435 -0.013711480 0.000806885 -0.014873620 0.004393520 0.003736069 -0.000316455 -0.018636954 0.001562232 0.001397500 -0.005793535 0.001640794 0.000856747 -0.000238801 0.006123420 0.000260480 0.001757359 -0.005417492 -0.000321989 0.006585774 0.001906339 -0.000348592 -0.002722218 -0.003214903 0.003031329 0.002486554 -0.005022837 -0.004664669 -0.001109892 0.008688309 -0.005407093 0.054738387 0.014645204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -704.010399496958 -704.010430569502 -0.000031072544 -704.010415661257 0.000014908245 -704.010430614294 -0.000014953037 -704.010547784191 -0.000117169897 -704.010547495816 0.000000288375 -704.010547826003 -0.000000330187 -704.010547474466 0.000000351537 -704.010548138252 -0.000000663786 -704.010548154896 -0.000000016644 -704.010548155045 -0.000000000149 -704.010548155089 -0.000000000044 -704.010548155091 -0.000000000002 -704.010548155 13 7.007546985384e+02 -3.531421449852e+03 1.182751123104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289248. IVT= 105622 IEndB= 105622 NGot= 4160749568 MDV= 4059873641 LenX= 4059873641 LenY= 4059844976 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -18.801420 -18.801015 -18.796395 -14.210739 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0.552442 0.566125 0.570679 0.597418 0.604318 0.610107 0.617680 0.639239 0.668163 0.682724 0.699914 0.711120 0.743843 0.769037 0.786375 0.803851 0.830648 0.852342 0.861280 0.888188 0.917419 0.930069 0.945757 0.967810 0.974008 0.984685 0.985879 1.005919 1.061886 1.096600 1.117077 1.135168 1.152700 1.162125 1.169372 1.199773 1.229916 1.299216 1.328694 1.409533 1.446592 1.587252 1.671223 1.753384 22.227444 22.452367 22.513133 22.550101 22.558696 22.582814 22.649614 22.667482 22.705849 22.744300 22.769991 31.328376 41.459026 41.519242 41.556066 29.116735 29.116757 29.117073 22.047290 15.955709 15.952544 15.958541 15.953692 15.953518 15.954158 15.953925 15.954162 15.955610 15.955740 15.954202 2.494996 2.515566 2.833043 1.573325 1.641049 1.716408 1.699666 1.727956 1.796236 1.761808 1.531995 1.635123 1.768549 1.374820 2.157970 1.677642 1.639667 1.632191 2.178758 1.509877 1.319967 1.427767 1.314182 1.373172 1.321188 1.075733 1.320689 1.430081 1.414590 1.437761 1.530063 1.340814 2.401264 2.237830 1.911805 2.301501 1.854802 1.597839 2.593932 1.620449 1.528274 1.563685 1.774132 2.203001 2.655629 1.385203 1.577380 1.345551 1.870431 1.602159 1.163858 1.306126 1.631113 1.137346 1.590115 1.384373 1.596460 1.843520 1.258176 2.400826 1.785325 1.218016 1.303439 1.475872 1.443446 2.122269 1.527895 1.807573 1.402940 1.752186 2.085722 1.902457 1.698502 1.785435 1.432564 1.746959 2.051656 1.433289 2.019748 2.099491 1.591680 2.294520 1.611086 2.065177 1.794105 1.911610 1.980939 1.853412 2.141364 1.894856 1.768990 2.573168 2.221570 2.142721 2.030082 2.020197 2.311592 2.419302 2.761465 2.546909 2.716778 2.492839 2.732909 2.609367 2.474913 2.529856 1.980297 2.212752 2.378103 2.442060 2.456470 2.578640 2.396626 2.787631 2.838960 2.911064 2.847319 2.923014 2.946573 2.865010 2.923070 2.936058 2.613685 2.704346 2.727372 2.785103 2.802066 2.926286 2.695169 2.857511 2.782828 2.773248 3.668249 3.030866 2.947297 4.907709 5.293350 5.438126 57.410832 57.406313 57.391429 57.402641 57.399899 57.414054 57.405198 57.402651 57.398954 57.391202 57.377597 80.067067 105.850851 105.842474 105.839595 7.007546985384D+02 PT2295.900S 2017-06-13T08:57:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C H H H H H H H H H -0.243016 -0.218412 -0.174578 0.024610 0.183317 0.499847 0.069452 0.258489 -0.461108 -0.302948 -0.373567 -0.452589 -0.297108 -0.227807 -0.535798 0.252198 0.310777 0.263452 0.250779 0.242603 0.237860 0.256161 0.222344 0.215045 0.00000 -9.97446 -9.95323 -9.95005 -9.94141 -9.93713 -9.93364 -9.92576 -9.92444 -9.92394 -9.92137 -1.10903 -0.97640 -0.95212 -0.82458 -0.77390 -0.74921 -0.69876 -0.69222 -0.65604 -0.62687 -0.58473 -0.56930 -0.54164 -0.49712 -0.48895 -0.48286 -0.45866 -0.45410 -0.44226 -0.43110 -0.41714 -0.41290 -0.40158 -0.39406 -0.38600 -0.36926 -0.36833 -0.33336 -0.32350 -0.32160 -0.29689 -0.28330 -0.26889 -0.25738 -0.24523 -0.23785 -0.23063 -0.21398 -0.13344 -0.08917 -0.06394 -0.02825 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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 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 -18.80142 -18.80101 -18.79640 -14.21074 -9.99418 -9.97446 -9.95323 -9.95005 -9.94141 -9.93713 -9.93364 -9.92576 -9.92444 -9.92394 -9.92137 -1.10903 -0.97640 -0.95212 -0.82458 -0.77390 -0.74921 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 1.13231 0.85944 0.94023 0.91116 0.96250 1.35437 1.11745 0.17473 0.45824 0.36741 1.13277 0.85881 0.99189 0.93558 1.16347 1.09753 1.02113 0.38245 0.30774 0.30514 1.13277 0.85881 0.99227 0.93146 0.96239 1.33537 0.98363 0.26732 0.44053 0.28507 1.15966 0.83051 0.89150 0.66169 0.96568 0.99200 0.94897 0.19136 0.17488 0.16565 1.17434 0.81379 0.75318 0.47611 0.89736 0.92794 0.78250 -0.10103 -0.19400 0.21668 1.17434 0.81383 0.75483 0.45689 0.92547 0.90533 0.77973 -0.11958 -0.34020 0.20826 1.17430 0.81379 0.75656 0.39897 0.91637 0.79622 0.87833 -0.06259 -0.00025 0.22446 1.17443 0.81390 0.77096 0.33896 0.78513 0.94637 0.80238 -0.05027 0.00232 0.18810 1.17440 0.81398 0.75560 0.56234 0.92779 0.93745 0.74147 0.17072 0.12886 0.23574 1.17436 0.81402 0.75279 0.55352 0.92134 0.94221 0.75491 0.05725 0.15676 0.23006 1.17435 0.81406 0.75006 0.54967 0.93382 0.91761 0.77651 0.08075 0.10520 0.25297 1.17438 0.81400 0.75348 0.55545 0.91077 0.94582 0.75677 0.07110 0.19753 0.24656 1.17442 0.81412 0.75641 0.53740 0.92962 0.92894 0.74237 0.04378 0.07602 0.24008 1.17441 0.81415 0.75520 0.53372 0.94443 0.91137 0.75064 0.14551 -0.03383 0.24095 1.17439 0.81429 0.74978 0.69438 0.86002 0.95424 0.80788 0.15264 0.17627 0.13107 0.51435 0.24070 0.51124 0.21286 0.51129 0.23555 0.51539 0.23771 0.51507 0.24857 0.51521 0.24962 0.51303 0.24597 0.50942 0.23500 0.51347 0.27434 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 O O O N C C C C C C C C C C C H H H H H H H H H -0.277843 -0.196503 -0.189636 0.018087 0.253128 0.441100 0.103831 0.227724 -0.448351 -0.357221 -0.354995 -0.425865 -0.243156 -0.236556 -0.514966 0.244948 0.275899 0.253161 0.246906 0.236366 0.235162 0.241002 0.255582 0.212195 0.00000 8.60042146e-01 1.84434173e+00 -6.10627359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1860 4.6878 -1.5521 5.4003 -72.9982 -83.8836 -91.5698 -9.3953 3.1396 0.0236 9.8190 -1.0664 -8.7526 -9.3953 3.1396 0.0236 10.7856 47.4466 14.4911 22.0883 24.4763 -10.9747 -8.9442 2.6140 -0.0878 7.2910 -2231.0318 -1181.7036 -180.4980 -65.5097 -11.3853 -37.0349 28.8757 -41.8315 12.2578 -598.3612 -497.4341 -253.3643 -20.2591 -17.5106 2.2740 0 -704.0105482 5.323E-9 4.605E-5 7.3002151,-0.7928719,-6.5073432,-6.9852039,2.3341918,0.0175531 C01 [X(C11H9N1O3)] 0.8600421 1.8443417 -0.6106274 @ -0.000074572 0.000057451 -0.000107246 0.000083917 -0.000028677 0.000038210 0.000065742 -0.000047709 0.000102597 -0.000049266 0.000003115 -0.000175788 0.000014805 -0.000049685 -0.000033466 -0.000019242 -0.000004600 0.000002294 -0.000084728 0.000119515 0.000105814 0.000126031 -0.000072295 0.000010451 -0.000024513 -0.000001887 0.000007349 0.000042594 -0.000015337 -0.000000431 0.000021733 0.000043975 0.000016663 0.000001535 -0.000004524 -0.000003952 -0.000026076 0.000014810 -0.000000437 -0.000012742 -0.000009377 -0.000000022 -0.000002940 0.000007432 0.000046225 0.000006350 -0.000004552 -0.000008897 -0.000049652 -0.000006804 0.000002583 0.000009005 -0.000005569 0.000000860 -0.000002730 -0.000002863 -0.000000197 -0.000002529 -0.000001170 -0.000000111 -0.000006966 -0.000011665 0.000003572 0.000000569 -0.000005337 -0.000012707 -0.000018535 0.000042629 -0.000001470 0.000002211 -0.000016876 0.000008106 194.12259999999992 AuxInfo=1/0/N:15,14,13,12,10,9,11,6,5,8,7,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s7;s6;s5;s8s9;s6;s10;s12s13;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000078614 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:15,14,13,12,10,9,11,6,5,8,7,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s7;s6;s5;s8s9;s6;s10;s12s13;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17952.inp" -scrdir="/scratch/" chk=000078614-Freq.chk nprocshared=8 mem=31GB #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 000078614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000176 0.000047 0.019438 0.005991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.712388e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 943.9050663519 168 396 168 53 53 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 24 24 24 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 0 194.12259999999992 AuxInfo=1/0/N:15,14,13,12,10,9,11,6,5,8,7,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s7;s6;s5;s8s9;s6;s10;s12s13;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.812656 0.000000 2.818880 2.279419 0.000000 2.800760 1.291841 1.291445 0.000000 3.759829 2.994703 3.534134 2.529790 0.000000 4.249510 4.395568 4.715141 3.832898 1.451369 0.000000 2.429112 2.383657 2.370265 1.478232 1.440987 2.468119 0.000000 1.399293 3.502848 2.906628 2.467504 2.492626 2.855355 1.405763 0.000000 3.718639 5.082980 4.983139 4.295606 2.494798 1.434153 2.819365 2.445173 0.000000 4.966796 2.962871 4.029808 2.991250 1.434510 2.481579 2.541388 3.824393 3.793374 0.000000 2.452151 4.739104 4.265433 3.784640 2.877278 2.464126 2.448229 1.428979 1.392514 4.310887 0.000000 5.682013 5.389457 5.940983 5.017064 2.490160 1.432912 3.783000 4.288241 2.494620 2.841505 3.772116 0.000000 6.199553 4.292688 5.389187 4.386828 2.457891 2.838175 3.802408 4.949612 4.272308 1.397373 5.131869 2.442968 0.000000 6.509672 5.355963 6.222820 5.242476 2.860682 2.459329 4.299417 5.146381 3.770965 2.460609 4.923251 1.395258 1.429421 0.000000 1.479610 4.858003 3.208463 3.701356 4.762977 5.154331 3.475351 2.446630 4.481648 5.957292 3.178376 6.558661 7.167026 7.435188 0.000000 4.607172 6.160118 6.050625 5.391447 3.480332 2.182961 3.915290 3.440795 1.095944 4.662075 2.160362 2.709707 4.896620 4.100259 5.247449 0.000000 5.118672 2.305376 3.658184 2.665521 2.191962 3.474906 2.797406 4.195777 4.680762 1.092508 4.967903 3.933688 2.160047 3.448092 6.094905 5.625454 0.000000 2.667781 5.629955 4.961752 4.641583 3.970673 3.463053 3.428986 2.175098 2.173421 5.404437 1.094540 4.665269 6.201930 5.901345 3.099398 2.510745 6.043233 0.000000 6.279545 6.413839 6.847885 5.974080 3.476838 2.181545 4.647806 4.906788 2.708432 3.937643 4.097017 1.096177 3.443703 2.168936 7.079095 2.460442 5.029823 4.807243 0.000000 7.117994 4.738550 6.005316 5.037239 3.447976 3.933355 4.694307 5.929199 5.367499 2.158293 6.203514 3.430103 1.095208 2.187375 8.082051 5.973415 2.480091 7.280549 4.343927 0.000000 7.587017 6.362681 7.283867 6.312057 3.955508 3.454423 5.394320 6.214691 4.658537 3.445273 5.896555 2.166484 2.190704 1.094938 8.494586 4.802723 4.341850 6.824780 2.507582 2.513409 0.000000 2.063124 5.387522 3.792444 4.360272 5.689693 6.128402 4.334493 3.323640 5.418989 6.850750 4.059965 7.549052 8.106606 8.421180 1.099550 6.149955 6.901676 3.827013 8.064726 8.998854 9.490549 0.000000 2.116840 4.622872 2.611488 3.413341 4.718020 5.284082 3.453181 2.795747 4.839741 5.752653 3.700646 6.642459 6.983694 7.378885 1.104122 5.677493 5.782098 3.845886 7.251419 7.823817 8.434657 1.809451 0.000000 2.145639 5.665890 4.074133 4.460828 5.007156 5.094537 3.915303 2.708119 4.189816 6.304657 2.919624 6.434599 7.387156 7.452305 1.107098 4.771106 6.609730 2.569984 6.799565 8.365696 8.463715 1.807576 1.817834 0.000000 C11H9NO3 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 0 194.12259999999992 AuxInfo=1/0/N:15,14,13,12,10,9,11,6,5,8,7,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s7;s6;s5;s8s9;s6;s10;s12s13;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0356864 0.4977306 0.3526554 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= 30723 LenC2= 5462 LenP2D= 18873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.99D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -703.669956977081 -703.551828519834 0.118128457247 -703.953031573342 -0.401203053507 -703.976372274935 -0.023340701593 -703.992860947682 -0.016488672747 -703.997504525694 -0.004643578012 -704.009980927107 -0.012476401413 -704.010400486741 -0.000419559634 -704.010431293219 -0.000030806479 -704.010435220544 -0.000003927324 -704.010539227892 -0.000104007349 -704.010539250171 -0.000000022279 -704.010539430197 -0.000000180026 -704.010539424134 0.000000006063 -704.010539598270 -0.000000174136 -704.010539604177 -0.000000005907 -704.010539604322 -0.000000000145 -704.010539604327 -0.000000000005 -704.010539604334 -0.000000000008 -704.010539604 19 7.007547610543e+02 -3.531421566532e+03 1.182751199521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289524. IVT= 105898 IEndB= 105898 NGot= 4160749568 MDV= 4059873365 LenX= 4059873365 LenY= 4059844700 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749156 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190885. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.13D-15 1.33D-09 XBig12= 6.27D+02 1.35D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.13D-15 1.33D-09 XBig12= 3.49D+02 5.89D+00. 72 vectors produced by pass 2 Test12= 8.13D-15 1.33D-09 XBig12= 1.31D+00 1.38D-01. 72 vectors produced by pass 3 Test12= 8.13D-15 1.33D-09 XBig12= 8.68D-04 3.26D-03. 59 vectors produced by pass 4 Test12= 8.13D-15 1.33D-09 XBig12= 1.63D-07 4.17D-05. 11 vectors produced by pass 5 Test12= 8.13D-15 1.33D-09 XBig12= 1.81D-11 7.52D-07. 3 vectors produced by pass 6 Test12= 8.13D-15 1.33D-09 XBig12= 7.40D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 361 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.071 8.730 154.140 0.106 0.233 66.512 446.807 32.644 356.912 -17.554 -12.071 138.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT826.500S 2017-06-13T08:59:42.000+02:00 -18.80142 -18.80102 -18.79639 -14.21074 -9.99418 -9.97445 -9.95323 -9.95005 -9.94141 -9.93713 -9.93364 -9.92576 -9.92444 -9.92394 -9.92137 -1.10903 -0.97639 -0.95212 -0.82458 -0.77390 -0.74921 -0.69876 -0.69222 -0.65604 -0.62687 -0.58473 -0.56930 -0.54164 -0.49712 -0.48895 -0.48286 -0.45866 -0.45410 -0.44226 -0.43110 -0.41713 -0.41290 -0.40158 -0.39406 -0.38600 -0.36926 -0.36833 -0.33336 -0.32350 -0.32160 -0.29689 -0.28330 -0.26889 -0.25738 -0.24523 -0.23785 -0.23063 -0.21398 -0.13344 -0.08917 -0.06393 -0.02825 0.02190 0.03129 0.06476 0.09170 0.09580 0.09751 0.10778 0.11521 0.12126 0.13592 0.14176 0.15097 0.15797 0.17174 0.18109 0.19039 0.20410 0.21350 0.21765 0.22661 0.23172 0.23945 0.25255 0.25629 0.26036 0.27220 0.28990 0.29500 0.30463 0.31830 0.32564 0.33747 0.34013 0.34538 0.35226 0.35388 0.36890 0.37308 0.37966 0.39047 0.39681 0.40323 0.41175 0.41909 0.42713 0.45049 0.46098 0.47276 0.49232 0.49483 0.52391 0.54156 0.55245 0.56614 0.57069 0.59742 0.60432 0.61011 0.61768 0.63923 0.66816 0.68273 0.69992 0.71112 0.74382 0.76904 0.78637 0.80386 0.83066 0.85234 0.86130 0.88819 0.91743 0.93009 0.94576 0.96782 0.97403 0.98470 0.98589 1.00593 1.06189 1.09661 1.11709 1.13518 1.15272 1.16213 1.16938 1.19978 1.22992 1.29922 1.32870 1.40954 1.44659 1.58725 1.67122 1.75338 22.22745 22.45237 22.51314 22.55010 22.55870 22.58282 22.64962 22.66748 22.70585 22.74430 22.76999 31.32837 41.45902 41.51924 41.55607 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 O O O N C C C C C C C C C C C H H H H H H H H H -0.277850 -0.196501 -0.189644 0.018086 0.253151 0.441122 0.103859 0.227703 -0.448347 -0.357262 -0.354988 -0.425887 -0.243131 -0.236536 -0.514973 0.244947 0.275902 0.253149 0.246919 0.236358 0.235147 0.241006 0.255580 0.212189 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 O O O N C C C C C C C C C C C -0.277850 -0.196501 -0.189644 0.018086 0.253151 0.441122 0.103859 0.227703 -0.203400 -0.081360 -0.101839 -0.178969 -0.006772 -0.001389 0.193802 0.00000 8.18081332e-01 -1.86869775e+00 5.94035974e-01 2.10071361e+02 8.72953274e+00 1.54140319e+02 1.05927261e-01 2.33345292e-01 6.65116174e+01 -6.1323 -0.0005 0.0001 0.0003 3.5362 9.0389 58.0183 75.0042 93.4954 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.0083 75.0006 93.4914 104.5201 147.6965 186.5903 190.6463 205.2699 275.0214 312.7518 354.4168 389.4381 413.3131 431.1053 489.8671 522.5577 538.8860 590.3241 625.7749 654.6881 695.5576 711.2750 741.7451 763.6967 788.5024 830.1165 838.2791 881.3598 885.4980 957.0147 975.4847 980.5622 996.5517 1022.8933 1041.7524 1106.5080 1141.9834 1148.4618 1158.1946 1181.1467 1217.6581 1228.6957 1239.2580 1279.4035 1330.7805 1369.2326 1405.3090 1408.1701 1428.1075 1430.8059 1454.8739 1463.7901 1475.7210 1508.9337 1571.4348 1598.2329 1631.6919 2973.8667 3076.7447 3128.5768 3134.1023 3135.3835 3143.2153 3162.6833 3164.7457 3180.3143 3.7874 7.4423 3.9165 4.4881 1.0820 5.6328 6.3772 4.1011 7.9162 5.4766 6.9780 4.8272 5.8797 4.0931 4.0365 6.7840 3.4553 5.2131 5.6136 5.3797 6.8784 4.3750 8.8343 1.3230 3.8487 1.5353 5.1713 1.6488 5.9795 1.3454 1.5982 4.9615 1.3483 4.0890 2.4856 1.2559 1.8018 1.3384 1.2632 1.1328 4.5741 2.7413 2.3972 1.9316 3.1817 5.1609 5.2613 3.8838 1.6982 1.9579 1.0586 2.1808 1.0547 3.5247 8.1419 5.9862 6.7750 1.0321 1.1026 1.0872 1.1021 1.0885 1.0903 1.0966 1.0967 1.0971 0.0075 0.0247 0.0202 0.0289 0.0139 0.1155 0.1366 0.1018 0.3528 0.3156 0.5164 0.4313 0.5918 0.4482 0.5707 1.0914 0.5912 1.0704 1.2952 1.3586 1.9607 1.3041 2.8637 0.4546 1.4098 0.6233 2.1411 0.7546 2.7624 0.7260 0.8960 2.8107 0.7889 2.5207 1.5893 0.9060 1.3844 1.0401 0.9984 0.9312 3.9958 2.4383 2.1691 1.8629 3.3199 5.7007 6.1220 4.5375 2.0406 2.3616 1.3201 2.7531 1.3532 4.7284 11.8459 9.0090 10.6275 5.3782 6.1494 6.2697 6.3784 6.3049 6.3465 6.4628 6.4717 6.5376 6.2612 0.9637 6.5645 0.8646 0.9963 4.1419 0.9216 3.2871 2.2518 1.2073 1.1324 0.7546 7.3340 5.9293 12.5772 0.4630 4.8885 12.7610 2.3649 9.3332 5.1918 7.0580 13.0953 49.6532 3.3897 54.8017 5.9219 3.3580 22.1614 0.2853 10.4531 28.4871 0.2600 61.2347 14.1207 1.4007 1.4469 2.2984 1.1098 11.3659 102.6013 176.5547 54.5573 40.8297 26.5355 109.7658 17.1959 13.9933 8.6013 2.6077 12.0531 24.3710 14.6623 57.7461 11.0374 36.4016 26.8634 63.1742 25.8269 1.0538 23.3074 3.7828 14.2024 22.4247 8.9691 9.2421 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.03 0.07 -0.05 0.00 0.05 0.11 0.01 -0.03 0.08 0.00 0.02 0.06 0.01 0.01 -0.01 -0.01 0.00 0.07 0.01 0.02 0.02 0.00 0.03 0.04 -0.02 0.01 0.17 0.04 0.01 -0.13 -0.02 0.01 0.13 -0.01 -0.01 0.04 0.04 -0.01 -0.17 0.02 -0.01 -0.08 -0.09 -0.16 -0.25 -0.04 0.00 0.24 0.05 0.01 -0.20 -0.02 0.01 0.17 -0.02 -0.02 0.11 0.06 -0.01 -0.27 0.02 -0.02 -0.11 -0.04 -0.11 -0.36 -0.22 -0.31 -0.10 -0.11 -0.22 -0.41 0.01 -0.12 -0.04 0.22 0.11 0.31 -0.32 -0.12 -0.29 -0.03 -0.01 0.02 0.00 0.01 0.02 0.01 0.01 0.01 -0.01 0.00 0.04 0.01 -0.02 0.04 0.03 0.00 0.05 0.02 0.00 -0.01 0.02 -0.02 0.06 0.02 0.00 -0.06 0.03 -0.01 -0.08 0.03 0.00 -0.11 -0.03 0.18 0.04 0.04 0.00 0.06 0.03 0.00 0.00 0.02 -0.02 0.08 0.01 0.00 -0.07 0.03 -0.01 -0.12 0.04 -0.01 -0.18 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