Gaussian 09 GINC-KIMIK2080 CBGUSER 000257714 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:16,14,10,9,13,12,6,11,7,8,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:25OO1OO1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s2s6;s7;s6;s8;s1s9;s5s11;s10s12;s3s4s11;s1;s9;s5;s10;s13;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21863.inp" -scrdir="/scratch/" chk=000257714.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 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 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 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 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 1 1 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14 16 16 16 12 16 8 15 25 15 7 13 18 7 8 10 9 11 12 17 14 19 13 15 14 20 21 22 23 24 1.3679 1.4515 1.2123 1.3647 0.9994 1.2197 1.4222 1.3838 1.019 1.4108 1.4864 1.4099 1.4027 1.4793 1.4043 1.0858 1.3876 1.098 1.3704 1.4648 1.411 1.1061 1.085 1.0939 1.0986 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 7 7 13 7 7 8 5 5 6 2 2 6 7 7 12 6 6 14 8 8 13 1 1 9 5 5 11 10 10 12 3 3 4 1 1 1 22 22 23 1 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 16 16 16 16 25 13 18 18 8 10 10 6 9 9 6 11 11 12 17 17 14 19 19 13 15 15 9 14 14 11 20 20 12 21 21 4 11 11 22 23 24 23 24 24 118.3076 111.6357 120.744 119.0124 120.2435 122.0656 118.5972 119.3372 119.0618 119.2505 121.6877 121.7165 124.2572 114.0263 117.6612 122.8346 119.5043 121.2961 118.0571 120.6467 121.8922 121.0731 117.0347 112.6354 125.2246 122.1401 122.21 116.7741 121.0159 118.6178 120.122 121.2602 119.6995 113.7341 126.5664 110.2746 101.5787 110.2817 111.0377 112.1527 111.0358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 12 25 25 13 13 18 18 7 7 18 18 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 2 2 6 6 7 7 17 17 6 6 19 19 8 8 15 15 8 8 13 13 1 1 9 9 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 15 15 7 7 7 7 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 14 14 14 14 9 14 22 23 24 4 11 6 9 6 9 11 20 11 20 5 9 5 9 2 11 2 11 14 19 14 19 12 17 12 17 13 15 13 15 1 14 1 14 12 21 12 21 5 20 5 20 3 4 3 4 10 21 10 21 -179.9912 0.0103 -62.2363 179.9676 62.1705 0.0109 -179.9897 -0.0001 -179.9998 -179.987 0.0132 0.0012 179.9988 179.988 -0.0144 -0.002 179.9977 179.9989 -0.0013 -179.9988 0.0027 0.0003 -179.9982 -0.0002 179.9991 -179.9993 0.0 -179.9989 0.0022 0.0014 -179.9975 179.9999 -0.0019 -0.0016 179.9966 -179.9985 0.0 0.0005 179.999 0.0016 -179.9985 -179.9977 0.0021 -0.0003 -179.9978 -179.9985 0.004 0.0361 -179.9645 -179.9656 0.0338 179.9968 -0.003 -0.0015 179.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 34293 LenC2= 5832 LenP2D= 19863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.41D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01003 0.01010 0.01233 0.01239 0.01494 0.01595 0.01657 0.01747 0.01848 0.01990 0.02013 0.02029 0.02043 0.02076 0.02094 0.02116 0.02145 0.02158 0.02222 0.05973 0.09942 0.10614 0.14417 0.15753 0.16000 0.16000 0.16000 0.16000 0.16029 0.16062 0.16298 0.19490 0.22518 0.22634 0.23319 0.24265 0.24576 0.24863 0.25000 0.25001 0.25333 0.25834 0.28583 0.32640 0.33087 0.33834 0.33929 0.34367 0.34403 0.35227 0.35385 0.35842 0.36681 0.38721 0.39135 0.40509 0.41426 0.43642 0.44281 0.44478 0.44755 0.46722 0.47153 0.47710 0.50244 0.51715 0.52263 0.78154 0.94444 RFO step: Lambda=-7.98199672D-07. 1 2 0.00067968 0.00000074 0.00000080 0.00000064 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 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 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 2.64063 2.77442 2.40451 2.62686 1.88490 2.39125 2.66280 2.58620 1.92995 2.69723 2.83312 2.67673 2.66738 2.80463 2.66608 2.06945 2.65238 2.06949 2.63410 2.80433 2.69385 2.06847 2.06611 2.09084 2.07752 2.09086 2.05772 1.87691 2.12767 2.07073 2.08478 2.13772 2.05411 2.09136 2.05879 2.10198 2.12242 2.10123 2.18805 1.99391 2.07998 2.12849 2.07472 2.12677 2.04001 2.11641 2.09610 2.19996 1.98713 2.00839 2.17245 2.10234 2.15219 2.05096 2.08004 2.08075 2.09164 2.11079 2.11111 2.00581 2.16626 1.94089 1.83147 1.94092 1.91592 1.91708 1.91588 -3.14159 -0.00005 -1.07096 -3.14134 1.07150 0.00161 3.13997 0.00011 -3.14146 3.14153 -0.00004 -0.00009 3.14155 -3.14151 0.00013 0.00003 -3.14159 -3.14159 -0.00002 -3.14134 -0.00017 0.00028 3.14145 0.00006 -3.14138 -3.14155 0.00019 3.14151 0.00004 -0.00006 -3.14153 3.14133 -0.00019 0.00018 -3.14134 -3.14156 0.00009 -0.00008 3.14157 -0.00004 -3.14150 3.14141 -0.00006 -0.00006 3.14148 3.14147 -0.00017 0.00195 3.14019 -3.13958 -0.00133 -3.14158 -0.00011 -0.00004 3.14142 -0.00006 0.00001 -0.00015 0.00003 -0.00003 0.00008 0.00004 0.00000 -0.00002 0.00004 0.00010 -0.00002 0.00001 0.00026 0.00010 0.00002 0.00005 0.00003 -0.00002 0.00023 0.00010 -0.00003 0.00001 0.00004 0.00000 0.00004 0.00008 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00008 0.00006 0.00010 -0.00003 -0.00007 -0.00006 0.00006 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00006 0.00006 -0.00001 0.00003 -0.00002 0.00003 -0.00008 0.00005 0.00003 -0.00003 0.00000 0.00013 -0.00009 -0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00009 0.00010 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00011 -0.00009 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00012 -0.00053 0.00009 -0.00009 0.00001 -0.00012 0.00007 -0.00002 -0.00004 0.00057 0.00006 0.00008 0.00075 0.00006 0.00007 0.00007 0.00000 -0.00011 0.00057 0.00020 -0.00006 0.00007 0.00008 0.00000 0.00008 -0.00005 0.00034 -0.00002 0.00010 -0.00008 0.00031 0.00001 -0.00032 -0.00002 -0.00001 0.00003 0.00040 0.00013 -0.00052 0.00006 -0.00002 -0.00004 -0.00004 0.00020 -0.00016 0.00006 -0.00020 0.00013 0.00019 -0.00005 -0.00013 0.00019 -0.00036 0.00016 0.00008 -0.00001 -0.00007 0.00052 -0.00072 0.00019 -0.00002 -0.00006 -0.00002 0.00002 0.00006 0.00002 0.00003 0.00003 -0.00005 -0.00003 -0.00001 -0.00152 0.00155 -0.00007 -0.00009 -0.00001 -0.00003 0.00012 0.00004 0.00006 -0.00002 -0.00007 -0.00004 -0.00005 -0.00003 -0.00033 0.00014 -0.00035 0.00013 0.00002 -0.00001 0.00003 0.00001 0.00004 0.00003 0.00002 0.00000 0.00041 0.00041 -0.00009 -0.00009 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00005 -0.00003 0.00005 -0.00143 0.00175 -0.00143 0.00175 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00005 0.00008 -0.00005 0.00001 -0.00005 0.00018 -0.00001 -0.00003 0.00005 -0.00011 -0.00010 -0.00003 0.00025 0.00015 -0.00002 0.00002 0.00008 -0.00002 0.00016 0.00005 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00041 0.00008 0.00000 -0.00011 0.00011 -0.00013 0.00002 0.00011 0.00009 -0.00028 0.00020 0.00001 -0.00012 0.00011 -0.00026 0.00029 -0.00004 -0.00011 0.00000 0.00011 -0.00002 -0.00004 0.00006 -0.00022 0.00015 0.00007 -0.00004 -0.00021 0.00026 0.00008 -0.00014 0.00006 0.00006 0.00025 -0.00031 0.00007 -0.00022 0.00009 -0.00009 0.00021 -0.00010 -0.00005 -0.00002 -0.00010 0.00009 0.00029 -0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00006 0.00003 -0.00006 0.00004 -0.00001 0.00000 0.00002 0.00004 -0.00018 0.00007 -0.00045 0.00004 -0.00008 -0.00003 0.00007 0.00006 -0.00005 0.00002 0.00046 -0.00003 0.00005 0.00100 0.00022 0.00005 0.00009 0.00008 -0.00013 0.00073 0.00025 -0.00007 0.00003 0.00009 0.00000 0.00009 0.00036 0.00042 -0.00002 -0.00001 0.00003 0.00018 0.00003 -0.00021 0.00006 -0.00029 0.00023 0.00041 0.00001 -0.00041 -0.00020 0.00028 -0.00008 -0.00015 0.00020 -0.00005 0.00004 -0.00024 0.00020 -0.00004 0.00010 -0.00006 0.00015 -0.00057 0.00042 0.00015 -0.00015 -0.00001 0.00059 -0.00047 -0.00011 0.00005 -0.00028 0.00007 -0.00007 0.00028 -0.00008 -0.00002 0.00001 -0.00016 0.00006 0.00029 -0.00158 0.00159 -0.00008 -0.00010 -0.00001 -0.00003 0.00014 0.00004 0.00007 -0.00002 -0.00007 -0.00005 -0.00004 -0.00002 -0.00035 0.00016 -0.00038 0.00013 0.00002 -0.00003 0.00005 0.00000 0.00004 0.00003 0.00003 0.00001 0.00043 0.00044 -0.00011 -0.00010 0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00006 -0.00004 0.00006 -0.00150 0.00178 -0.00149 0.00179 -0.00002 0.00001 0.00002 0.00005 2.64045 2.77449 2.40406 2.62690 1.88483 2.39122 2.66287 2.58626 1.92990 2.69724 2.83358 2.67670 2.66743 2.80563 2.66630 2.06950 2.65247 2.06957 2.63397 2.80506 2.69411 2.06840 2.06614 2.09094 2.07752 2.09095 2.05808 1.87733 2.12765 2.07073 2.08481 2.13789 2.05414 2.09115 2.05885 2.10169 2.12264 2.10164 2.18805 1.99350 2.07978 2.12877 2.07464 2.12662 2.04021 2.11635 2.09614 2.19972 1.98733 2.00836 2.17255 2.10228 2.15234 2.05039 2.08046 2.08091 2.09149 2.11079 2.11170 2.00534 2.16614 1.94094 1.83119 1.94099 1.91585 1.91736 1.91580 3.14157 -0.00004 -1.07111 -3.14127 1.07179 0.00004 3.14156 0.00003 -3.14156 3.14151 -0.00007 0.00004 3.14159 -3.14144 0.00011 -0.00004 3.14155 3.14156 -0.00004 3.14150 -0.00001 -0.00010 3.14158 0.00008 -3.14141 -3.14150 0.00019 3.14155 0.00007 -0.00003 -3.14152 -3.14143 0.00024 0.00008 -3.14144 -3.14155 0.00006 -0.00005 3.14156 -0.00005 -3.14155 3.14144 -0.00005 -0.00010 3.14154 3.14143 -0.00012 0.00045 -3.14121 -3.14107 0.00045 3.14159 -0.00010 -0.00002 3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000053 0.003757 0.000680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.046432e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14 16 16 16 12 16 8 15 25 15 7 13 18 7 8 10 9 11 12 17 14 19 13 15 14 20 21 22 23 24 1.3974 1.4682 1.2724 1.3901 0.9974 1.2654 1.4091 1.3686 1.0213 1.4273 1.4992 1.4165 1.4115 1.4841 1.4108 1.0951 1.4036 1.0951 1.3939 1.484 1.4255 1.0946 1.0933 1.1064 1.0994 1.1064 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 12 15 7 7 13 7 7 8 5 5 6 2 2 6 7 7 12 6 6 14 8 8 13 1 1 9 5 5 11 10 10 12 3 3 4 1 1 1 22 22 23 1 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 16 16 16 16 25 13 18 18 8 10 10 6 9 9 6 11 11 12 17 17 14 19 19 13 15 15 9 14 14 11 20 20 12 21 21 4 11 11 22 23 24 23 24 24 117.8984 107.5389 121.9067 118.6443 119.449 122.4821 117.692 119.8259 117.9597 120.4348 121.6055 120.3916 125.3658 114.2426 119.174 121.9535 118.8724 121.855 116.884 121.2611 120.0976 126.0483 113.854 115.0725 124.4724 120.4551 123.3113 117.5112 119.1775 119.2184 119.842 120.9396 120.9577 114.9246 124.1174 111.205 104.9355 111.2063 109.7741 109.8408 109.7718 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 16 12 12 12 25 25 13 13 18 18 7 7 18 18 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 2 2 6 6 7 7 17 17 6 6 19 19 8 8 15 15 8 8 13 13 1 1 9 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 16 16 16 15 15 7 7 7 7 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 14 14 14 9 14 22 23 24 4 11 6 9 6 9 11 20 11 20 5 9 5 9 2 11 2 11 14 19 14 19 12 17 12 17 13 15 13 15 1 14 1 14 12 21 12 21 5 20 5 20 3 4 3 4 10 21 10 180.0003 -0.0028 -61.3614 -179.9854 61.3927 0.0924 179.9073 0.0062 -179.9925 179.9962 -0.0026 -0.0054 179.9974 -179.9952 0.0075 0.0016 180.0003 180.0003 -0.001 180.0146 -0.0095 0.016 179.9918 0.0037 -179.9881 -179.9976 0.0106 179.9954 0.0021 -0.0033 -179.9966 -180.0151 -0.0111 0.0104 -179.9856 -179.9979 0.005 -0.0044 179.9985 -0.002 -179.9949 179.9894 -0.0035 -0.0036 179.9936 179.9928 -0.01 0.1115 -180.0803 -179.8847 -0.0764 180.0008 -0.0064 -0.0024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 210.1219999999999 AuxInfo=1/0/N:16,14,10,9,13,12,6,11,7,8,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:25OO1OO1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s2s6;s7;s6;s8;s1s9;s5s11;s10s12;s3s4s11;s1;s9;s5;s10;s13;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.374745 0.000000 8.405322 2.532411 0.000000 8.682944 4.148296 2.235971 0.000000 4.743661 4.103054 4.780611 4.208400 0.000000 4.159088 2.360863 4.255950 4.887458 2.441789 0.000000 3.597367 3.634743 5.059589 5.087834 1.422180 1.410834 0.000000 5.645422 1.212282 2.777639 3.712017 2.890831 1.486410 2.535056 0.000000 2.306906 4.816282 6.445892 6.450127 2.437135 2.457037 1.402686 3.826608 0.000000 3.696094 2.821425 5.180772 6.162054 3.723459 1.409853 2.425338 2.500118 2.822821 0.000000 6.381739 2.382631 2.370071 2.400407 2.411348 2.487631 2.841976 1.479303 4.243574 3.792463 0.000000 1.367946 5.013716 7.048712 7.428953 3.705816 2.796030 2.401732 4.282204 1.404253 2.406664 5.084307 0.000000 5.997058 3.607913 3.613103 2.824626 1.383784 2.815234 2.439168 2.491699 3.707733 4.224823 1.370437 4.840873 0.000000 2.467534 4.208470 6.526498 7.325801 4.228600 2.438396 2.806475 3.785697 2.463934 1.387647 4.925695 1.410988 5.070153 0.000000 7.842463 2.928638 1.364731 1.219697 3.717840 3.859047 4.304501 2.563329 5.704494 5.053389 1.464774 6.534795 2.418366 6.282165 0.000000 1.451511 7.073464 9.315268 9.838997 6.074926 5.084558 4.819265 6.540096 3.656291 4.258070 7.474695 2.421015 7.256811 2.872826 8.909665 0.000000 2.485828 5.787025 7.199736 6.907712 2.706336 3.454059 2.190428 4.722756 1.085761 3.908082 4.891941 2.156984 4.085935 3.436914 6.314036 3.936950 0.000000 4.819863 5.122096 5.670114 4.800509 1.019043 3.358864 2.113487 3.909865 2.622988 4.533978 3.326406 4.016275 2.091366 4.811770 4.509722 6.235417 2.460127 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13227 0.85939 0.94344 0.88964 0.97753 1.17151 1.30511 0.14446 0.35729 0.47417 1.13243 0.85922 0.97251 0.83926 1.32883 1.09631 0.98654 0.40662 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0.80490 0.18750 0.93659 0.80964 0.75016 0.15996 0.08578 0.16825 1.17433 0.81427 0.75197 0.68481 0.80486 0.86978 0.97605 0.13221 0.14688 0.18257 0.51326 0.22339 0.49429 0.18202 0.50743 0.21357 0.50274 0.21260 0.51792 0.22889 0.51630 0.25483 0.51333 0.23863 0.51630 0.25485 0.47121 0.15199 -5.9530 2.6946 0.0473 6.5347 -81.0956 -85.4239 -93.5988 4.5363 -0.0757 -0.3041 5.6104 1.2822 -6.8927 4.5363 -0.0757 -0.3041 -99.7439 50.9682 9.0924 -13.6663 -79.8286 5.9961 10.6917 -0.4546 2.2488 1.4875 -3948.4793 -748.9889 -101.8355 -207.1536 31.0363 22.1015 2.1115 35.0963 7.1266 -928.1057 -797.9310 -167.0142 7.9239 11.7641 -6.7164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,14,10,9,13,12,6,11,7,8,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:25OO1OO1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s2s6;s7;s6;s8;s1s9;s5s11;s10s12;s3s4s11;s1;s9;s5;s10;s13;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.481629 0.000000 8.650254 2.784153 0.000000 8.746675 4.360209 2.311540 0.000000 4.817153 4.164749 4.846376 4.132209 0.000000 4.241862 2.407668 4.425959 4.932510 2.430778 0.000000 3.671849 3.709754 5.201267 5.074836 1.409094 1.427311 0.000000 5.741076 1.272410 2.943800 3.802466 2.893172 1.499224 2.565785 0.000000 2.369369 4.885470 6.601479 6.433382 2.448056 2.478155 1.411519 3.862533 0.000000 3.750899 2.850472 5.396168 6.243387 3.712944 1.416466 2.433654 2.523185 2.825779 0.000000 6.489133 2.451074 2.423472 2.431043 2.431304 2.505513 2.879004 1.484147 4.289890 3.818498 0.000000 1.397362 5.096393 7.264257 7.468954 3.728258 2.847300 2.433989 4.346307 1.410828 2.440397 5.152830 0.000000 6.062480 3.682102 3.655661 2.766792 1.368559 2.803370 2.428372 2.494101 3.710342 4.219084 1.393908 4.862298 0.000000 2.497938 4.253997 6.750110 7.393769 4.230333 2.464741 2.821441 3.826350 2.461978 1.403578 4.969860 1.425526 5.074655 0.000000 7.973121 3.098141 1.390077 1.265397 3.713917 3.927787 4.351361 2.645197 5.758663 5.150121 1.483989 6.633854 2.412109 6.383386 0.000000 1.468158 7.145011 9.560551 9.914233 6.144123 5.151655 4.887920 6.616761 3.718448 4.296193 7.566832 2.455193 7.315413 2.893768 9.038064 0.000000 2.550276 5.864622 7.331973 6.851654 2.719923 3.478893 2.197219 4.760338 1.095106 3.920648 4.937395 2.163732 4.085600 3.445816 6.348464 4.016070 0.000000 4.893353 5.186023 5.710564 4.674857 1.021287 3.353596 2.099592 3.914324 2.633289 4.527575 3.342051 4.034584 2.071310 4.815110 4.481914 6.313106 2.470373 0.000000 4.669613 2.478242 5.237740 6.473025 4.574101 2.146752 3.413312 2.676993 3.920488 1.095127 4.138329 3.445350 4.836932 2.182808 5.279978 4.980418 5.015492 5.465482 0.000000 6.927821 4.589974 3.940763 2.370755 2.110688 3.897283 3.399224 3.486397 4.558605 5.312366 2.151457 5.808624 1.094589 6.129993 2.559367 8.243360 4.736633 2.377684 5.922061 0.000000 2.786813 4.896753 7.544101 8.371265 5.323550 3.448626 3.914741 4.689205 3.456049 2.166256 5.940223 2.197761 6.140048 1.093338 7.307778 2.587565 4.350926 5.895718 2.515967 7.205264 0.000000 2.134194 7.025064 9.523021 10.023092 6.420961 5.203916 5.119077 6.608621 4.089625 4.222967 7.648788 2.780198 7.514570 2.880556 9.092167 1.106427 4.514929 6.678691 4.777650 8.478801 2.383990 0.000000 2.048439 8.201101 10.552521 10.775066 6.864341 6.127694 5.704755 7.612906 4.417282 5.360224 8.478739 3.326070 8.107849 3.964490 9.959911 1.099377 4.471757 6.896075 6.075334 8.974987 3.681625 1.804395 0.000000 2.134217 7.025587 9.524037 10.023834 6.421202 5.204289 5.119342 6.609025 4.089788 4.223385 7.649197 2.780441 7.514901 2.880966 9.092653 1.106435 4.515000 6.678876 4.778037 8.479113 2.384370 1.810905 1.804376 0.000000 9.614199 3.749726 0.997448 2.345423 5.626283 5.405151 6.110179 3.932928 7.518899 6.393616 3.261844 8.233979 4.349546 7.745902 1.939816 10.548174 8.199223 6.420505 6.217834 4.422417 8.540710 10.513303 11.532723 10.514524 0.000000 1.5848132 0.2592063 0.2230957 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= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 6555 NPrTT= 34293 LenC2= 5806 LenP2D= 19725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.57D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -778.943677441146 -778.391108697701 0.552568743445 -778.926989671851 -0.535880974149 -779.046917818636 -0.119928146785 -779.238873823129 -0.191956004493 -779.253269612072 -0.014395788942 -779.258563485692 -0.005293873620 -779.259179701152 -0.000616215460 -779.259218362319 -0.000038661167 -779.259225305318 -0.000006942999 -779.259148868332 0.000076436986 -779.259147524578 0.000001343754 -779.259149277778 -0.000001753200 -779.259149261734 0.000000016044 -779.259149310520 -0.000000048786 -779.259149314628 -0.000000004108 -779.259149314816 -0.000000000188 -779.259149314840 -0.000000000025 -779.259149314868 -0.000000000028 -779.259149315 19 7.765211972848e+02 -3.892963337170e+03 1.302224537853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34210406e+00 1.06014592e+00 1.85897865e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.011976025 0.007802901 0.000063529 0.016137168 -0.082884757 0.001158333 0.007003833 -0.029768736 0.000378218 0.040209651 0.056418448 -0.001557828 0.006625284 -0.012306629 0.000112659 0.002179827 -0.005191320 0.000053057 0.005771140 0.020988688 -0.000443474 -0.021395810 0.069432195 -0.000850469 0.006392130 -0.007316490 0.000030460 0.007552909 -0.007558761 0.000005948 0.001436123 -0.011261784 0.000170801 0.005251500 0.010202162 -0.000264896 -0.010443952 0.023280311 -0.000229253 -0.005640325 -0.002384031 0.000122117 -0.021033891 -0.027106292 0.000775836 -0.005232247 0.012570603 -0.000137559 -0.002220865 0.004920067 -0.000050992 -0.000134244 0.000858313 -0.000021167 0.001425052 0.002634989 -0.000062413 -0.003706543 -0.006332786 0.000170599 -0.004309093 -0.003784333 0.000133875 -0.002471029 -0.006759906 -0.004596573 -0.005436654 -0.006091599 0.000187766 -0.002317134 -0.006596270 0.004902355 -0.003666806 0.006235016 -0.000050928 0.082884757 0.017113575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -779.274763586424 -779.274800242874 -0.000036656450 -779.274797144562 0.000003098312 -779.274800779447 -0.000003634885 -779.274800774273 0.000000005173 -779.274800843882 -0.000000069608 -779.274800845145 -0.000000001264 -779.274800845234 -0.000000000089 -779.274800845256 -0.000000000022 -779.274800845278 -0.000000000021 -779.274800845 10 7.757194040931e+02 -3.864296114443e+03 1.288272492327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813619 -18.797310 -18.750281 -18.725525 -14.084400 -10.029948 -9.990845 -9.981782 -9.979560 -9.979536 -9.966896 -9.930193 -9.928529 -9.925657 -9.925282 -9.923310 -1.005923 -0.989946 -0.930459 -0.921723 -0.917275 -0.797347 -0.745785 -0.714499 -0.704035 -0.658435 -0.621175 -0.600597 -0.576574 -0.554192 -0.525798 -0.510896 -0.484053 -0.459191 -0.439814 -0.430862 -0.430336 -0.414499 -0.411413 -0.404017 -0.393685 -0.389425 -0.382497 -0.364216 -0.350966 -0.347429 -0.332707 -0.327539 -0.322221 -0.298909 -0.290714 -0.263037 -0.251037 -0.224802 -0.215763 -0.206686 -0.184229 -0.091528 -0.077081 -0.040143 -0.015278 0.015882 0.027027 0.054979 0.057589 0.077337 0.082087 0.110391 0.122005 0.122882 0.140808 0.149618 0.154485 0.157959 0.165216 0.171638 0.180609 0.184798 0.202795 0.211897 0.215600 0.227356 0.236112 0.242031 0.261255 0.267665 0.273317 0.283609 0.290203 0.301346 0.304217 0.307081 0.315169 0.322558 0.336809 0.341011 0.346868 0.362535 0.366192 0.375014 0.381694 0.389629 0.400946 0.403371 0.416530 0.425546 0.428493 0.439609 0.467382 0.479286 0.488211 0.494906 0.509810 0.510935 0.545679 0.571069 0.602516 0.602620 0.608908 0.612197 0.626035 0.650739 0.669373 0.691485 0.706917 0.723717 0.742554 0.766036 0.770585 0.791824 0.795191 0.809957 0.828139 0.836956 0.860650 0.865644 0.876833 0.912228 0.931100 0.949065 0.972882 0.978332 1.000519 1.032021 1.036705 1.047778 1.074953 1.091921 1.106114 1.119973 1.144204 1.168808 1.215282 1.243252 1.274840 1.343788 1.419240 1.454125 1.604184 1.708124 1.748268 1.776190 22.233346 22.437472 22.496135 22.511928 22.537448 22.568753 22.613023 22.667124 22.701851 22.710854 22.770846 31.465440 41.481773 41.539385 41.557426 41.580817 29.116371 29.115578 29.117495 29.117249 22.044494 15.956925 15.956998 15.954648 15.953711 15.956204 15.958241 15.953143 15.953250 15.952172 15.954265 15.954039 2.495813 2.541886 2.054305 2.675633 2.607832 1.602009 1.724325 1.746868 1.657397 1.642291 1.728217 1.522282 1.783770 1.750130 1.455310 1.717521 1.395777 1.607557 1.482329 1.172549 1.761868 1.643334 1.169289 1.632291 1.932503 1.446451 1.491835 1.676359 1.708144 1.253356 1.499313 2.127923 2.340074 2.077006 1.582130 2.138578 1.571121 2.461234 1.720330 1.830726 2.417254 1.695489 1.896658 1.716458 2.032176 1.271374 1.924439 1.577445 2.009531 1.210462 1.423757 1.719719 1.350219 2.112318 1.483090 1.867115 1.181291 2.048360 2.063276 1.558721 1.875155 1.854439 1.337283 1.738540 1.115240 1.607171 1.238121 1.511570 1.689838 1.499390 1.287930 2.289681 2.342499 1.819595 1.358334 1.782388 1.905398 1.339557 1.990758 1.422850 1.797988 1.984447 2.318394 2.104461 1.492764 1.718252 2.123492 1.482127 2.235455 1.477546 2.492033 2.380727 2.536699 1.648149 2.464295 1.792931 2.446595 1.558424 3.066329 2.465995 2.943833 2.067163 2.492171 2.917947 2.806387 2.138466 2.674462 2.310863 2.546317 2.402994 2.686985 2.755920 2.615801 2.687759 2.672769 2.648820 2.600165 2.806353 2.614554 2.670484 2.727825 2.608671 2.792924 2.757315 2.912377 2.940084 2.870830 2.498722 2.760493 2.782071 2.757478 2.869669 2.871823 2.942652 2.975793 3.009912 2.908482 2.809879 2.783593 2.827216 3.338536 3.478013 4.903038 5.210298 5.168312 5.359411 57.412428 57.408530 57.391668 57.404271 57.401582 57.407565 57.406788 57.398862 57.395804 57.387908 57.383452 80.071264 105.853072 105.841540 105.841437 105.843683 7.757194040931D+02 PT997.300S 2018-02-22T20:59:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C C C C C H H H H H H H H H -0.254798 -0.175265 -0.390388 -0.259296 -0.418511 0.154893 0.371280 0.088144 -0.547757 -0.361451 0.087162 0.368693 -0.330502 -0.389801 0.108868 -0.537726 0.263354 0.323690 0.279004 0.284655 0.253194 0.228868 0.248038 0.228852 0.376799 0.00000 -10.02995 -9.99085 -9.98178 -9.97956 -9.97954 -9.96690 -9.93019 -9.92853 -9.92566 -9.92528 -9.92331 -1.00592 -0.98995 -0.93046 -0.92172 -0.91727 -0.79735 -0.74578 -0.71450 -0.70403 -0.65844 -0.62118 -0.60060 -0.57657 -0.55419 -0.52580 -0.51090 -0.48405 -0.45919 -0.43981 -0.43086 -0.43034 -0.41450 -0.41141 -0.40402 -0.39369 -0.38943 -0.38250 -0.36422 -0.35097 -0.34743 -0.33271 -0.32754 -0.32222 -0.29891 -0.29071 -0.26304 -0.25104 -0.22480 -0.21576 -0.20669 -0.18423 -0.09153 -0.07708 -0.04014 -0.01528 0.01588 0.02703 0.05498 0.05759 0.07734 0.08209 0.11039 0.12200 0.12288 0.14081 0.14962 0.15448 0.15796 0.16522 0.17164 0.18061 0.18480 0.20279 0.21190 0.21560 0.22736 0.23611 0.24203 0.26126 0.26766 0.27332 0.28361 0.29020 0.30135 0.30422 0.30708 0.31517 0.32256 0.33681 0.34101 0.34687 0.36253 0.36619 0.37501 0.38169 0.38963 0.40095 0.40337 0.41653 0.42555 0.42849 0.43961 0.46738 0.47929 0.48821 0.49491 0.50981 0.51094 0.54568 0.57107 0.60252 0.60262 0.60891 0.61220 0.62604 0.65074 0.66937 0.69149 0.70692 0.72372 0.74255 0.76604 0.77059 0.79182 0.79519 0.80996 0.82814 0.83696 0.86065 0.86564 0.87683 0.91223 0.93110 0.94907 0.97288 0.97833 1.00052 1.03202 1.03670 1.04778 1.07495 1.09192 1.10611 1.11997 1.14420 1.16881 1.21528 1.24325 1.27484 1.34379 1.41924 1.45412 1.60418 1.70812 1.74827 1.77619 22.23335 22.43747 22.49614 22.51193 22.53745 22.56875 22.61302 22.66712 22.70185 22.71085 22.77085 31.46544 41.48177 41.53939 41.55743 41.58082 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81362 -18.79731 -18.75028 -18.72552 -14.08440 -10.02995 -9.99085 -9.98178 -9.97956 -9.97954 -9.96690 -9.93019 -9.92853 -9.92566 -9.92528 -9.92331 -1.00592 -0.98995 -0.93046 -0.92172 -0.91727 -0.79735 -0.74578 -0.71450 -0.70403 -0.65844 -0.62118 -0.60060 -0.57657 -0.55419 -0.52580 -0.51090 -0.48405 -0.45919 -0.43981 -0.43086 -0.43034 -0.41450 -0.41141 -0.40402 -0.39369 -0.38943 -0.38250 -0.36422 -0.35097 -0.34743 -0.33271 -0.32754 -0.32222 -0.29891 -0.29071 -0.26304 -0.25104 -0.22480 -0.21576 -0.20669 -0.18423 -0.09153 -0.07708 -0.04014 -0.01528 0.01588 0.02703 0.05498 0.05759 0.07734 0.08209 0.11039 0.12200 0.12288 0.14081 0.14962 0.15448 0.15796 0.16522 0.17164 0.18061 0.18480 0.20279 0.21190 0.21560 0.22736 0.23611 0.24203 0.26126 0.26766 0.27332 0.28361 0.29020 0.30135 0.30422 0.30708 0.31517 0.32256 0.33681 0.34101 0.34687 0.36253 0.36619 0.37501 0.38169 0.38963 0.40095 0.40337 0.41653 0.42555 0.42849 0.43961 0.46738 0.47929 0.48821 0.49491 0.50981 0.51094 0.54568 0.57107 0.60252 0.60262 0.60891 0.61220 0.62604 0.65074 0.66937 0.69149 0.70692 0.72372 0.74255 0.76604 0.77059 0.79182 0.79519 0.80996 0.82814 0.83696 0.86065 0.86564 0.87683 0.91223 0.93110 0.94907 0.97288 0.97833 1.00052 1.03202 1.03670 1.04778 1.07495 1.09192 1.10611 1.11997 1.14420 1.16881 1.21528 1.24325 1.27484 1.34379 1.41924 1.45412 1.60418 1.70812 1.74827 1.77619 22.23335 22.43747 22.49614 22.51193 22.53745 22.56875 22.61302 22.66712 22.70185 22.71085 22.77085 31.46544 41.48177 41.53939 41.55743 41.58082 0.58056 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13233 0.85936 0.94539 0.90107 0.96393 1.16033 1.30598 0.15920 0.35812 0.47791 1.13254 0.85915 0.97564 0.86558 1.32590 1.05062 0.98849 0.43597 0.22794 0.36245 1.13241 0.85928 0.96049 0.89478 1.05362 1.12160 1.25983 0.25512 0.33949 0.50538 1.13252 0.85919 0.97199 0.85998 1.19588 1.13767 1.04431 0.35750 0.33424 0.39555 1.15909 0.83116 0.82507 0.73949 0.99041 0.99805 1.14425 0.08682 0.17410 0.44625 1.17429 0.81383 0.74844 0.47076 0.92008 0.89503 0.81229 -0.08079 -0.16869 0.24798 1.17436 0.81388 0.76266 0.33197 0.89059 0.88331 0.80784 -0.10925 -0.11613 0.19595 1.17452 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-0.263615 -0.224265 -0.381999 -0.288835 -0.394700 0.166782 0.364824 0.079721 -0.526369 -0.369570 0.126991 0.361851 -0.341169 -0.375500 0.106914 -0.535537 0.256353 0.327300 0.283398 0.296811 0.248521 0.227586 0.249820 0.227588 0.377100 0.00000 -2.34518144e+00 1.23111751e+00 1.54470964e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9609 3.1292 0.0393 6.7324 -79.4289 -88.1293 -94.1829 6.3621 -0.1405 -0.3021 7.8181 -0.8823 -6.9359 6.3621 -0.1405 -0.3021 -95.8496 55.9956 9.0768 -21.4582 -79.7670 5.8045 10.3836 0.4275 2.3876 1.6128 -3913.4028 -783.7794 -103.0467 -170.9805 28.2371 36.6714 2.2130 36.4855 7.1105 -994.1318 -828.4879 -169.7332 8.2246 12.8077 -5.3046 0 -779.2748008 4.301E-9 1.027E-4 5.8125831,-0.6559412,-5.156642,4.7300399,-0.1044376,-0.2246244 C01 [X(C11H9N1O4)] -2.3451814 1.2311175 0.0154471 @ 0.000063242 -0.000026792 0.000000331 0.000013128 0.000153127 0.000028029 -0.000025149 -0.000031927 0.000115781 -0.000003920 0.000103737 0.000153138 0.000021752 0.000103312 -0.000010255 -0.000090254 0.000078629 0.000009531 -0.000049513 -0.000108500 0.000007059 -0.000077278 -0.000474462 -0.000046247 0.000100565 0.000166026 -0.000006217 0.000074780 -0.000030370 0.000003398 -0.000073578 0.000282267 0.000119275 -0.000154624 0.000044072 0.000003265 0.000054136 -0.000076513 0.000028677 0.000013284 -0.000024117 -0.000000191 0.000279754 -0.000101226 -0.000397001 0.000002947 0.000000718 -0.000000558 -0.000032754 0.000012502 0.000000334 0.000000235 -0.000022317 -0.000002896 -0.000001990 -0.000029889 -0.000001958 -0.000067713 0.000017212 -0.000002534 0.000000042 -0.000016936 -0.000001822 -0.000012444 -0.000004133 -0.000042476 0.000006327 0.000015479 -0.000000299 -0.000013675 -0.000002974 0.000041817 -0.000027298 -0.000026925 0.000001821 210.1219999999999 AuxInfo=1/0/N:16,14,10,9,13,12,6,11,7,8,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:25OO1OO1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s2s6;s7;s6;s8;s1s9;s5s11;s10s12;s3s4s11;s1;s9;s5;s10;s13;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000257714 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:16,14,10,9,13,12,6,11,7,8,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:25OO1OO1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s2s6;s7;s6;s8;s1s9;s5s11;s10s12;s3s4s11;s1;s9;s5;s10;s13;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20133.inp" -scrdir="/scratch/" chk=000257714-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 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 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 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 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| 0.000474 0.000102 0.005440 0.001091 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.063767e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1021.0294253476 178 420 178 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,14,10,9,13,12,6,11,7,8,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:25OO1OO1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s2s6;s7;s6;s8;s1s9;s5s11;s10s12;s3s4s11;s1;s9;s5;s10;s13;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.481629 0.000000 8.650254 2.784153 0.000000 8.746674 4.360209 2.311540 0.000000 4.817152 4.164749 4.846376 4.132210 0.000000 4.241862 2.407668 4.425959 4.932509 2.430777 0.000000 3.671849 3.709755 5.201267 5.074835 1.409093 1.427311 0.000000 5.741075 1.272410 2.943800 3.802466 2.893172 1.499224 2.565785 0.000000 2.369368 4.885470 6.601480 6.433382 2.448056 2.478155 1.411519 3.862533 0.000000 3.750898 2.850472 5.396168 6.243387 3.712944 1.416466 2.433654 2.523185 2.825780 0.000000 6.489133 2.451074 2.423472 2.431043 2.431305 2.505513 2.879005 1.484147 4.289890 3.818498 0.000000 1.397361 5.096394 7.264257 7.468953 3.728257 2.847300 2.433989 4.346307 1.410827 2.440397 5.152830 0.000000 6.062480 3.682102 3.655661 2.766792 1.368559 2.803369 2.428372 2.494101 3.710342 4.219084 1.393908 4.862298 0.000000 2.497938 4.253997 6.750110 7.393768 4.230332 2.464741 2.821441 3.826350 2.461977 1.403578 4.969860 1.425526 5.074655 0.000000 7.973121 3.098142 1.390077 1.265396 3.713917 3.927787 4.351361 2.645197 5.758664 5.150122 1.483989 6.633854 2.412110 6.383386 0.000000 1.468158 7.145011 9.560552 9.914233 6.144123 5.151655 4.887920 6.616761 3.718448 4.296192 7.566833 2.455193 7.315413 2.893768 9.038064 0.000000 2.550276 5.864623 7.331974 6.851654 2.719923 3.478893 2.197219 4.760338 1.095106 3.920649 4.937396 2.163732 4.085600 3.445816 6.348464 4.016070 0.000000 4.893352 5.186024 5.710564 4.674857 1.021287 3.353595 2.099592 3.914325 2.633290 4.527575 3.342052 4.034584 2.071310 4.815110 4.481914 6.313107 2.470373 0.000000 4.669612 2.478242 5.237741 6.473025 4.574100 2.146752 3.413312 2.676993 3.920488 1.095126 4.138329 3.445350 4.836932 2.182808 5.279979 4.980418 5.015492 5.465482 0.000000 6.927820 4.589975 3.940764 2.370756 2.110688 3.897283 3.399224 3.486398 4.558605 5.312366 2.151457 5.808624 1.094588 6.129992 2.559367 8.243360 4.736633 2.377684 5.922061 0.000000 2.786812 4.896753 7.544101 8.371265 5.323550 3.448627 3.914741 4.689205 3.456049 2.166256 5.940223 2.197761 6.140048 1.093338 7.307778 2.587565 4.350926 5.895718 2.515966 7.205263 0.000000 2.134194 7.025064 9.523021 10.023092 6.420961 5.203916 5.119077 6.608621 4.089624 4.222967 7.648788 2.780198 7.514570 2.880556 9.092168 1.106426 4.514929 6.678691 4.777650 8.478801 2.383990 0.000000 2.048440 8.201101 10.552521 10.775065 6.864340 6.127694 5.704755 7.612905 4.417282 5.360224 8.478739 3.326070 8.107849 3.964489 9.959911 1.099376 4.471757 6.896075 6.075334 8.974986 3.681625 1.804395 0.000000 2.134216 7.025587 9.524037 10.023833 6.421201 5.204289 5.119342 6.609025 4.089787 4.223385 7.649197 2.780442 7.514901 2.880966 9.092653 1.106435 4.515000 6.678876 4.778037 8.479112 2.384370 1.810905 1.804376 0.000000 9.614198 3.749726 0.997448 2.345422 5.626283 5.405151 6.110180 3.932928 7.518899 6.393616 3.261844 8.233979 4.349546 7.745902 1.939816 10.548175 8.199223 6.420505 6.217834 4.422417 8.540710 10.513303 11.532723 10.514524 0.000000 C11H9NO4 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 0 210.1219999999999 AuxInfo=1/0/N:16,14,10,9,13,12,6,11,7,8,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:25OO1OO1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s2s6;s7;s6;s8;s1s9;s5s11;s10s12;s3s4s11;s1;s9;s5;s10;s13;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5848132 0.2592063 0.2230957 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= 6555 NPrTT= 34293 LenC2= 5806 LenP2D= 19725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.57D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -778.960180248947 -778.303549744215 0.656630504732 -778.894699755492 -0.591150011277 -777.221864201316 1.672835554177 -779.214041534254 -1.992177332938 -779.219271570316 -0.005230036063 -779.272744870150 -0.053473299833 -779.274318533651 -0.001573663501 -779.274713821343 -0.000395287693 -779.274751832755 -0.000038011411 -779.274757441431 -0.000005608676 -779.274801156931 -0.000043715500 -779.274800753733 0.000000403197 -779.274801341976 -0.000000588243 -779.274801378172 -0.000000036196 -779.274801413128 -0.000000034956 -779.274801415527 -0.000000002399 -779.274801415662 -0.000000000134 -779.274801415685 -0.000000000024 -779.274801415713 -0.000000000028 -779.274801416 20 7.757194046851e+02 -3.864296122686e+03 1.288272491238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781517. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.84D-15 1.28D-09 XBig12= 6.27D+02 1.54D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 1.82D+02 3.04D+00. 75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 9.76D-01 9.87D-02. 75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 8.07D-04 4.32D-03. 65 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 1.45D-07 4.98D-05. 16 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 2.81D-11 6.09D-07. 2 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 3.20D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.32D-15 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.253 1.819 144.692 0.002 0.000 59.579 442.686 33.708 372.717 -0.003 -0.014 89.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1197.200S 2018-02-22T21:04:38.000+01:00 -18.81362 -18.79731 -18.75028 -18.72552 -14.08440 -10.02995 -9.99084 -9.98178 -9.97956 -9.97954 -9.96690 -9.93019 -9.92853 -9.92566 -9.92528 -9.92331 -1.00592 -0.98995 -0.93046 -0.92172 -0.91728 -0.79735 -0.74578 -0.71450 -0.70403 -0.65844 -0.62118 -0.60060 -0.57657 -0.55419 -0.52580 -0.51090 -0.48405 -0.45919 -0.43981 -0.43086 -0.43034 -0.41450 -0.41141 -0.40402 -0.39369 -0.38943 -0.38250 -0.36422 -0.35097 -0.34743 -0.33271 -0.32754 -0.32222 -0.29891 -0.29071 -0.26304 -0.25104 -0.22480 -0.21576 -0.20669 -0.18423 -0.09153 -0.07708 -0.04014 -0.01528 0.01588 0.02703 0.05498 0.05759 0.07734 0.08209 0.11039 0.12200 0.12288 0.14081 0.14962 0.15448 0.15796 0.16522 0.17164 0.18061 0.18480 0.20279 0.21190 0.21560 0.22735 0.23611 0.24203 0.26125 0.26766 0.27332 0.28361 0.29020 0.30135 0.30422 0.30708 0.31517 0.32256 0.33681 0.34101 0.34687 0.36254 0.36619 0.37501 0.38169 0.38963 0.40095 0.40337 0.41653 0.42554 0.42849 0.43961 0.46738 0.47929 0.48821 0.49491 0.50981 0.51094 0.54568 0.57107 0.60251 0.60262 0.60891 0.61220 0.62604 0.65074 0.66937 0.69149 0.70692 0.72372 0.74255 0.76604 0.77058 0.79182 0.79519 0.80996 0.82814 0.83696 0.86065 0.86564 0.87683 0.91223 0.93110 0.94906 0.97288 0.97833 1.00052 1.03202 1.03670 1.04778 1.07495 1.09192 1.10611 1.11997 1.14420 1.16881 1.21528 1.24325 1.27484 1.34379 1.41924 1.45412 1.60418 1.70812 1.74827 1.77619 22.23335 22.43747 22.49613 22.51193 22.53745 22.56875 22.61302 22.66712 22.70185 22.71085 22.77085 31.46544 41.48177 41.53939 41.55743 41.58082 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C C C C C H H H H H H H H H -0.263615 -0.224266 -0.382000 -0.288834 -0.394698 0.166788 0.364823 0.079724 -0.526371 -0.369574 0.126990 0.361847 -0.341173 -0.375495 0.106914 -0.535536 0.256354 0.327300 0.283399 0.296812 0.248518 0.227587 0.249819 0.227586 0.377100 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C C C C C C -0.263615 -0.224266 -0.004899 -0.288834 -0.067398 0.166788 0.364823 0.079724 -0.270017 -0.086175 0.126990 0.361847 -0.044362 -0.126977 0.106914 0.169456 0.00000 -2.34511227e+00 -1.23134287e+00 3.63793338e-04 2.48252846e+02 1.81904595e+00 1.44692466e+02 1.55971103e-03 1.85236478e-04 5.95793720e+01 -0.0005 0.0007 0.0008 1.9215 6.6087 9.9524 29.4317 46.6893 84.3693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2384 46.6881 84.3690 111.0767 138.3573 202.0310 214.8082 223.7716 262.7610 272.2399 315.6902 316.1814 372.0524 400.6821 423.5379 501.1789 503.1584 539.6040 558.3123 579.9551 599.2684 615.4296 652.5152 653.4605 677.9115 716.3047 731.2998 789.7443 795.5314 838.8529 861.4605 897.7161 906.9878 964.0004 989.9033 1000.9703 1042.7958 1098.5505 1112.3273 1139.0434 1161.0731 1170.2961 1211.7153 1242.8856 1262.6092 1290.6676 1337.0720 1371.9288 1401.1871 1414.8607 1438.3892 1469.6464 1473.4061 1476.9830 1522.8138 1556.1835 1569.5376 1594.4930 1627.9040 1640.6243 2971.0034 3063.3624 3132.6911 3149.0449 3151.3013 3160.9864 3171.9501 3491.1785 3554.9737 9.2728 6.4025 4.4436 4.5213 5.6635 4.5165 4.9745 1.3201 3.1114 7.5312 5.8229 5.0278 10.3520 6.2529 3.2017 3.2713 7.3840 4.7468 6.3173 6.2786 1.5072 1.9445 5.1878 1.7105 2.8247 6.6849 4.4630 6.1504 2.7308 1.9856 1.7661 6.8273 4.8842 1.3752 1.3390 4.0000 3.5677 2.4623 1.2571 1.5175 1.7485 1.3671 2.0862 2.8160 1.5377 2.3391 2.5057 4.0766 3.5189 4.6522 1.2101 1.0495 1.0593 3.4423 3.3015 8.8647 4.4133 5.9928 7.8124 6.5585 1.0325 1.1045 1.1003 1.0920 1.0886 1.0941 1.0956 1.0634 1.0781 0.0047 0.0082 0.0186 0.0329 0.0639 0.1086 0.1352 0.0389 0.1266 0.3289 0.3419 0.2961 0.8443 0.5915 0.3384 0.4841 1.1014 0.8143 1.1602 1.2442 0.3189 0.4339 1.3014 0.4303 0.7648 2.0209 1.4063 2.2601 1.0182 0.8232 0.7722 3.2417 2.3673 0.7529 0.7731 2.3613 2.2858 1.7508 0.9164 1.1600 1.3888 1.1032 1.8047 2.5630 1.4443 2.2958 2.6393 4.5207 4.0705 5.4870 1.4751 1.3356 1.3549 4.4244 4.5108 12.6483 6.4056 8.9769 12.1982 10.4009 5.3695 6.1066 6.3620 6.3800 6.3693 6.4410 6.4948 7.6367 8.0273 4.4079 0.0138 0.3578 12.5142 0.8928 0.0940 9.4154 0.6406 9.1164 0.5839 3.9656 0.0106 5.2572 4.8724 10.1679 1.1643 12.2770 22.9640 66.1690 4.4649 106.8663 4.4657 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