Gaussian 09 GINC-KIMIK2132 CBGUSER 000006293 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1473999999999 0 1 AuxInfo=1/0/N:18,17,14,13,12,16,8,7,6,15,5,10,9,11,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:26OO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s7;s8;s4s11;s12s15;s13;s14s17;s12;s13;s14;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8846.inp" -scrdir="/scratch/" chk=000006293.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 000006293 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 11 12 12 13 13 14 14 15 16 17 17 18 11 25 9 10 15 26 6 9 11 10 12 8 9 13 10 14 15 16 19 17 20 18 21 16 22 18 23 24 1.3647 0.9685 1.2247 1.2248 1.363 0.9729 1.3965 1.4772 1.4001 1.4772 1.4001 1.3964 1.4772 1.4001 1.4771 1.4 1.3951 1.395 1.0866 1.3951 1.0866 1.3951 1.0867 1.3935 1.0868 1.3936 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 11 15 6 6 9 5 5 10 8 8 9 7 7 10 2 2 5 3 3 6 1 1 5 6 6 16 7 7 17 8 8 18 4 4 11 12 12 15 13 13 18 14 14 17 1 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 16 16 16 17 17 17 18 18 18 25 26 9 11 11 10 12 12 9 13 13 10 14 14 5 7 7 6 8 8 5 15 15 16 19 19 17 20 20 18 21 21 11 16 16 15 22 22 18 23 23 17 24 24 111.0103 108.3005 120.4804 119.911 119.6086 120.4771 119.915 119.6078 120.4828 119.9144 119.6028 120.4822 119.9169 119.6009 121.8232 119.1394 119.0374 120.4708 120.4892 119.04 122.2731 117.7438 119.9831 119.9838 121.3278 118.6884 119.9853 121.4344 118.5803 119.9836 121.3368 118.6797 120.7103 119.1865 120.1032 120.104 119.5668 120.3292 120.0978 119.9503 119.952 120.1021 119.9496 119.9483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 25 25 26 26 9 9 11 11 6 6 11 11 6 6 9 9 5 5 12 12 5 5 10 10 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 1 1 5 5 6 6 19 19 7 7 20 20 8 8 21 21 4 4 11 11 13 13 23 23 1 1 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 11 11 15 15 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 5 15 11 16 10 12 10 12 2 7 2 7 1 15 1 15 3 8 3 8 16 19 16 19 10 14 10 14 2 5 2 5 17 20 17 20 3 6 3 6 18 21 18 21 4 16 4 16 15 22 15 22 18 23 18 23 17 24 17 24 12 22 12 22 14 24 14 24 0.1568 -179.7998 -0.0185 -179.9887 -0.0412 179.9956 179.9538 -0.0094 -179.9302 0.0317 0.0749 -179.9633 -179.951 0.0046 0.044 179.9996 -179.9688 0.0317 -0.0054 179.995 0.0048 179.9968 -179.9588 0.0333 0.0038 179.9851 -179.9765 0.0047 179.9502 -0.0127 -0.0694 179.9677 0.0049 179.9974 -179.9756 0.0169 179.9878 -0.0127 0.0065 -179.9939 -0.0096 -179.9979 179.9718 -0.0166 -0.0075 179.9625 -179.9651 0.0049 0.0047 179.9803 -179.9875 -0.0119 -0.0096 179.9992 179.9976 0.0065 0.0049 -179.9918 179.9935 -0.0032 179.9609 -0.0145 -0.0096 -179.985 0.0047 -179.9986 179.9959 -0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 156 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 7000 LenP2D= 23885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.33D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01068 0.01240 0.01552 0.01636 0.01769 0.01803 0.01890 0.01915 0.01973 0.02116 0.02119 0.02120 0.02123 0.02128 0.02134 0.02157 0.02159 0.02161 0.02163 0.02166 0.02168 0.02182 0.10545 0.11195 0.14109 0.16000 0.16000 0.16001 0.16019 0.16193 0.18184 0.21262 0.22003 0.22187 0.22642 0.23533 0.24515 0.24805 0.25000 0.25000 0.25070 0.25552 0.26919 0.30505 0.33149 0.33767 0.34230 0.35182 0.35203 0.35209 0.35217 0.35255 0.35270 0.35844 0.39882 0.41202 0.41916 0.42212 0.43796 0.45540 0.45897 0.46020 0.46068 0.46318 0.46635 0.48083 0.52248 0.54960 0.56214 0.75147 0.77503 0.91537 RFO step: Lambda=-3.95169200D-06. 1 2 3 0.00227240 0.00000508 0.00000000 0.00000302 0.00000167 0.00000167 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.60623 1.97448 2.45776 2.40866 2.61712 1.88361 2.70938 2.76751 2.68283 2.80567 2.66823 2.70022 2.79243 2.67896 2.84072 2.67391 2.69967 2.67359 2.06704 2.66135 2.06780 2.66463 2.06824 2.65855 2.06631 2.68020 2.06901 2.06945 1.85227 1.89807 2.13176 2.08546 2.06597 2.09742 2.08160 2.10416 2.09596 2.09594 2.09128 2.12388 2.08204 2.07727 2.09477 2.11806 2.07034 2.12904 2.10713 2.04700 2.15088 2.03164 2.10066 2.11449 2.06223 2.10646 2.09528 2.06618 2.12173 2.10068 2.05953 2.12297 2.07884 2.11365 2.09069 2.09346 2.11775 2.07197 2.09403 2.09510 2.09406 2.09840 2.09303 2.09176 -0.00107 3.14014 0.00016 3.14159 0.00009 -3.14128 3.14159 0.00022 -3.14100 -0.00235 0.00069 3.13934 3.14084 -0.00036 -0.00085 3.14115 3.13913 0.00229 -0.00269 -3.13953 0.00006 3.14148 -3.14131 0.00011 0.00029 3.14152 -3.14118 0.00005 3.14074 0.00213 -0.00097 -3.13958 -0.00006 3.14154 -3.14153 0.00006 -3.13940 -0.00249 0.00255 3.13946 0.00000 -3.14150 3.14124 -0.00026 0.00043 -3.14100 -3.14154 0.00022 -0.00020 3.14152 3.14157 0.00011 0.00002 -3.14157 -3.14157 0.00002 -0.00004 -3.14158 3.14146 -0.00008 -3.14137 0.00010 0.00006 3.14153 0.00003 3.14157 -3.14157 -0.00002 -0.00032 0.00054 0.00037 0.00019 0.00026 0.00014 0.00020 0.00036 0.00052 0.00019 0.00009 0.00013 0.00014 0.00003 0.00016 0.00002 0.00017 0.00013 0.00003 0.00020 0.00004 0.00019 0.00004 0.00003 0.00005 0.00010 0.00006 0.00005 -0.00046 0.00014 -0.00007 -0.00012 0.00019 0.00015 0.00003 -0.00018 0.00013 0.00001 -0.00013 0.00004 0.00000 -0.00004 0.00041 -0.00029 -0.00012 0.00006 0.00007 -0.00013 0.00022 -0.00021 -0.00001 0.00005 -0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00003 -0.00005 0.00002 0.00001 -0.00001 0.00000 0.00005 0.00002 -0.00006 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00010 0.00013 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00010 -0.00002 0.00009 0.00006 0.00003 0.00007 0.00004 0.00011 -0.00010 0.00012 -0.00008 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00008 0.00004 -0.00007 0.00001 0.00000 0.00000 0.00000 -0.00009 0.00012 -0.00012 0.00009 0.00000 -0.00001 0.00003 0.00002 -0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00013 0.00012 0.00002 0.00001 0.00008 -0.00007 0.00000 -0.00026 -0.00041 -0.00011 -0.00016 -0.00035 -0.00003 -0.00033 -0.00005 -0.00018 -0.00021 -0.00002 -0.00024 -0.00005 -0.00026 -0.00002 -0.00011 -0.00010 -0.00016 -0.00010 -0.00009 -0.00072 0.00023 -0.00006 -0.00032 0.00038 -0.00022 0.00015 0.00007 -0.00015 -0.00006 0.00021 -0.00003 0.00001 0.00001 0.00013 -0.00029 0.00017 -0.00003 -0.00026 0.00029 -0.00006 -0.00021 0.00027 0.00005 -0.00020 0.00016 0.00001 -0.00013 0.00012 -0.00002 -0.00006 0.00008 -0.00022 0.00024 -0.00002 -0.00013 0.00010 0.00003 0.00002 0.00002 -0.00004 0.00003 -0.00001 -0.00001 0.00046 0.00062 -0.00006 0.00002 -0.00009 -0.00015 -0.00003 -0.00010 -0.00010 0.00083 -0.00015 0.00078 0.00033 0.00016 0.00038 0.00021 0.00081 -0.00072 0.00087 -0.00066 -0.00002 0.00004 -0.00009 -0.00003 -0.00009 0.00003 -0.00014 -0.00002 0.00021 -0.00073 0.00026 -0.00068 0.00003 0.00002 -0.00002 -0.00002 -0.00069 0.00082 -0.00081 0.00070 0.00000 -0.00003 0.00012 0.00009 -0.00018 -0.00025 -0.00002 -0.00010 0.00008 0.00003 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00004 0.00003 -0.00010 -0.00004 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00085 0.00324 0.00050 -0.00018 0.00026 -0.00010 0.00033 -0.00035 0.00124 0.00127 0.00020 0.00062 0.00063 0.00009 0.00117 0.00009 0.00063 0.00093 0.00005 0.00077 0.00012 0.00083 0.00007 0.00025 0.00028 0.00052 0.00031 0.00029 -0.00097 0.00062 0.00010 0.00116 -0.00126 0.00063 -0.00063 0.00000 0.00024 0.00018 -0.00042 0.00017 -0.00004 -0.00014 -0.00015 0.00029 -0.00013 0.00027 0.00076 -0.00100 -0.00037 0.00128 -0.00091 -0.00016 0.00092 -0.00076 -0.00007 0.00050 -0.00043 0.00004 0.00032 -0.00036 0.00047 -0.00034 -0.00013 0.00067 -0.00060 -0.00007 -0.00004 -0.00007 0.00010 -0.00008 0.00005 0.00003 0.00105 0.00146 -0.00016 0.00000 0.00031 -0.00007 0.00027 -0.00011 -0.00060 0.00280 -0.00057 0.00284 0.00071 0.00028 0.00067 0.00024 0.00405 -0.00350 0.00444 -0.00312 -0.00014 0.00013 -0.00052 -0.00025 -0.00073 -0.00013 -0.00072 -0.00012 0.00089 -0.00256 0.00089 -0.00256 0.00011 0.00005 0.00012 0.00006 -0.00371 0.00375 -0.00431 0.00315 0.00005 -0.00014 0.00064 0.00045 -0.00045 -0.00060 -0.00005 -0.00021 0.00022 0.00012 -0.00006 -0.00015 -0.00004 -0.00006 0.00003 0.00001 0.00002 -0.00005 0.00022 0.00015 -0.00020 -0.00011 -0.00004 0.00005 -0.00003 0.00004 -0.00001 0.00006 -0.00093 0.00312 0.00063 -0.00016 0.00027 -0.00002 0.00026 -0.00036 0.00098 0.00086 0.00009 0.00046 0.00027 0.00005 0.00084 0.00005 0.00045 0.00072 0.00003 0.00053 0.00007 0.00058 0.00005 0.00014 0.00019 0.00035 0.00021 0.00020 -0.00169 0.00086 0.00004 0.00084 -0.00088 0.00041 -0.00048 0.00007 0.00008 0.00013 -0.00021 0.00015 -0.00002 -0.00012 -0.00003 -0.00001 0.00004 0.00022 0.00049 -0.00071 -0.00043 0.00107 -0.00064 -0.00012 0.00072 -0.00060 -0.00006 0.00036 -0.00031 0.00002 0.00025 -0.00028 0.00025 -0.00010 -0.00015 0.00054 -0.00050 -0.00004 -0.00002 -0.00004 0.00006 -0.00005 0.00004 0.00002 0.00152 0.00209 -0.00022 0.00001 0.00022 -0.00022 0.00024 -0.00021 -0.00070 0.00363 -0.00072 0.00361 0.00103 0.00044 0.00105 0.00046 0.00486 -0.00423 0.00531 -0.00378 -0.00016 0.00017 -0.00061 -0.00028 -0.00082 -0.00010 -0.00086 -0.00014 0.00111 -0.00329 0.00115 -0.00325 0.00014 0.00007 0.00010 0.00003 -0.00440 0.00457 -0.00512 0.00385 0.00005 -0.00017 0.00076 0.00054 -0.00063 -0.00086 -0.00007 -0.00030 0.00030 0.00015 -0.00004 -0.00019 -0.00005 -0.00006 0.00002 0.00000 0.00004 -0.00005 0.00027 0.00017 -0.00030 -0.00015 -0.00007 0.00008 -0.00004 0.00005 -0.00003 0.00007 2.60531 1.97760 2.45839 2.40849 2.61739 1.88359 2.70964 2.76715 2.68380 2.80654 2.66831 2.70068 2.79271 2.67901 2.84156 2.67395 2.70012 2.67432 2.06707 2.66188 2.06787 2.66521 2.06829 2.65869 2.06649 2.68055 2.06922 2.06965 1.85058 1.89893 2.13180 2.08630 2.06509 2.09783 2.08112 2.10424 2.09605 2.09607 2.09107 2.12402 2.08202 2.07714 2.09475 2.11806 2.07038 2.12927 2.10762 2.04629 2.15045 2.03271 2.10002 2.11438 2.06295 2.10585 2.09522 2.06655 2.12142 2.10070 2.05979 2.12270 2.07909 2.11355 2.09054 2.09400 2.11725 2.07193 2.09401 2.09506 2.09412 2.09835 2.09307 2.09177 0.00045 -3.14096 -0.00006 -3.14158 0.00031 -3.14151 -3.14136 0.00001 3.14149 0.00128 -0.00003 -3.14023 -3.14132 0.00008 0.00020 -3.14158 -3.13919 -0.00194 0.00263 3.13988 -0.00010 -3.14154 3.14126 -0.00017 -0.00053 3.14142 3.14114 -0.00009 -3.14134 -0.00116 0.00017 3.14035 0.00008 -3.14158 -3.14143 0.00010 3.13938 0.00207 -0.00257 -3.13988 0.00005 3.14152 -3.14119 0.00027 -0.00020 3.14133 3.14157 -0.00009 0.00010 -3.14152 3.14154 -0.00008 -0.00002 3.14155 -3.14155 0.00002 0.00000 3.14155 -3.14146 0.00010 3.14152 -0.00005 0.00000 -3.14157 -0.00002 -3.14157 -3.14159 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000540 0.000128 0.009582 0.002273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.036252e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 11 12 12 13 13 14 14 15 16 17 17 18 11 25 9 10 15 26 6 9 11 10 12 8 9 13 10 14 15 16 19 17 20 18 21 16 22 18 23 24 1.3792 1.0448 1.3006 1.2746 1.3849 0.9968 1.4337 1.4645 1.4197 1.4847 1.412 1.4289 1.4777 1.4176 1.5032 1.415 1.4286 1.4148 1.0938 1.4083 1.0942 1.4101 1.0945 1.4068 1.0934 1.4183 1.0949 1.0951 -DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 11 15 6 6 9 5 5 10 8 8 9 7 7 10 2 2 5 3 3 6 1 1 5 6 6 16 7 7 17 8 8 18 4 4 11 12 12 15 13 13 18 14 14 17 1 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 16 16 16 17 17 17 18 18 18 25 26 9 11 11 10 12 12 9 13 13 10 14 14 5 7 7 6 8 8 5 15 15 16 19 19 17 20 20 18 21 21 11 16 16 15 22 22 18 23 23 17 24 24 106.1275 108.7516 122.1408 119.488 118.3712 120.1734 119.2668 120.5598 120.0899 120.0888 119.8213 121.6891 119.2924 119.0185 120.0217 121.3561 118.6219 121.9852 120.7296 117.2846 123.2364 116.4044 120.3592 121.1516 118.1573 120.6911 120.0506 118.3835 121.5659 120.3601 118.0025 121.6374 119.1087 121.1034 119.7879 119.9465 121.3383 118.7152 119.9789 120.0406 119.9805 120.2293 119.9218 119.8489 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 25 25 26 26 9 9 11 11 6 6 11 11 6 6 9 9 5 5 12 12 5 5 10 10 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 1 1 5 5 6 6 19 19 7 7 20 20 8 8 21 21 4 4 11 11 13 13 23 1 1 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 11 11 15 15 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 5 15 11 16 10 12 10 12 2 7 2 7 1 15 1 15 3 8 3 8 16 19 16 19 10 14 10 14 2 5 2 5 17 20 17 20 3 6 3 6 18 21 18 21 4 16 4 16 15 22 15 22 18 23 18 23 17 24 17 24 12 22 12 22 14 24 14 -0.061 -180.0832 0.009 -180.0003 0.0051 -179.9822 -180.0003 0.0124 180.034 -0.1345 0.0393 -180.1292 -180.0433 -0.0204 -0.0485 -180.0255 -180.1411 0.131 -0.1539 180.1181 0.0036 -180.0066 180.0163 0.0062 0.0167 179.9959 180.0235 0.0028 -180.0489 0.1219 -0.0558 180.1151 -0.0034 -180.0033 -179.9965 0.0036 180.1255 -0.1429 0.1462 -180.1222 -0.0001 180.0051 -180.0203 -0.0151 0.0246 180.0338 180.0032 0.0124 -0.0117 -180.0043 179.9987 0.0062 0.0012 180.0012 -179.9989 0.0011 -0.002 180.0009 -180.0074 -0.0045 180.013 0.0058 0.0037 -180.0036 0.0015 -180.0014 -179.9985 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,17,14,13,12,16,8,7,6,15,5,10,9,11,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:26OO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s7;s8;s4s11;s12s15;s13;s14s17;s12;s13;s14;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.573071 0.000000 5.997953 5.344238 0.000000 2.726740 5.084040 6.333809 0.000000 2.421393 2.364242 3.602930 3.670820 0.000000 3.683981 3.612770 2.348909 4.156531 1.396496 0.000000 4.337232 2.333132 3.602935 6.192089 2.546036 2.903864 0.000000 5.149725 3.592411 2.349024 6.491814 2.903856 2.546052 1.396398 0.000000 2.861577 1.224650 4.119847 4.884261 1.477183 2.495003 1.477159 2.494926 0.000000 4.916215 4.119437 1.224823 5.633646 2.494990 1.477215 2.494873 1.477105 2.895024 0.000000 1.364735 2.820212 4.768360 2.397141 1.400062 2.420804 3.823888 4.303721 2.487141 3.777730 0.000000 4.156850 4.783118 2.794735 3.653773 2.420888 1.400101 4.303768 3.823916 3.777796 2.487193 2.792894 0.000000 5.210967 2.769055 4.768464 7.370138 3.823883 4.303768 1.400101 2.420795 2.487080 3.777658 4.973171 5.703769 0.000000 6.524543 4.753040 2.794779 7.868981 4.303662 3.823788 2.420741 1.400004 3.777641 2.486927 5.703624 4.973072 2.792879 0.000000 2.362527 4.213862 4.999124 1.362980 2.420494 2.793634 4.966530 5.158679 3.769098 4.270808 1.395121 2.416145 6.219592 6.524810 0.000000 3.643299 5.020240 4.188504 2.377362 2.793711 2.420426 5.158685 4.966478 4.270853 3.769036 2.416246 1.394994 6.524934 6.219404 1.393471 0.000000 6.568792 4.163131 4.999364 8.602711 4.966561 5.158776 2.420526 2.793726 3.769041 4.270791 6.219604 6.525023 1.395087 2.416318 7.387054 7.517312 0.000000 7.130262 4.977742 4.188693 8.820403 5.158703 4.966515 2.793670 2.420463 4.270788 3.768935 6.524925 6.219566 2.416223 1.395136 7.517262 7.386940 1.393554 0.000000 5.242809 5.747366 2.520464 4.515911 3.414273 2.173233 4.945234 4.185877 4.665229 2.718322 3.879243 1.086587 6.328340 5.116521 3.391319 2.140553 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22.56483 22.56795 22.60667 22.64157 22.68310 22.70841 22.72285 22.73004 22.79731 22.81046 41.50750 41.51360 41.51834 41.56622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13214 0.85962 0.93624 0.87729 1.21441 1.01271 1.28128 0.39346 0.22072 0.51288 1.13238 0.85931 0.96107 0.86624 1.32718 1.09183 1.00449 0.44592 0.19710 0.37039 1.13245 0.85922 0.97212 0.84867 1.34885 1.09025 0.96086 0.41860 0.19934 0.34039 1.13225 0.85947 0.94927 0.88609 1.09817 1.08397 1.29791 0.32889 0.24866 0.51060 1.17417 0.81372 0.74235 0.45474 0.90561 0.93557 0.83356 -0.04089 -0.16043 0.25825 1.17425 0.81368 0.75034 0.46574 0.92433 0.92334 0.80211 -0.07365 -0.29500 0.22262 1.17428 0.81367 0.75377 0.45677 0.91734 0.93803 0.78826 -0.07518 -0.26373 0.22554 1.17429 0.81365 0.75581 0.45627 0.93281 0.92976 0.77519 -0.03439 -0.28293 0.21755 1.17447 0.81355 0.78906 0.32857 0.95949 0.87301 0.69788 0.16076 0.10318 0.16606 1.17445 0.81357 0.78711 0.33639 0.94954 0.88164 0.70571 0.30818 0.09992 0.17941 1.17428 0.81382 0.76655 0.29760 0.96785 0.79089 0.83411 0.08071 0.05513 0.19939 1.17433 0.81397 0.75320 0.55181 0.91740 0.97252 0.74281 0.06478 0.19842 0.21155 1.17435 0.81395 0.75592 0.54614 0.92490 0.97098 0.73331 0.03098 0.21085 0.21218 1.17435 0.81394 0.75621 0.54791 0.92222 0.97435 0.73218 0.04444 0.20328 0.20914 1.17433 0.81389 0.77531 0.28148 0.79814 0.96072 0.82591 0.03782 -0.00128 0.19464 1.17432 0.81404 0.75139 0.54097 0.95640 0.91628 0.77135 0.10865 0.05605 0.23802 1.17439 0.81408 0.75770 0.52385 0.94477 0.93632 0.74170 0.08733 0.01684 0.23327 1.17439 0.81407 0.75857 0.52465 0.95444 0.92918 0.73692 0.13885 -0.03795 0.23257 0.51323 0.19378 0.51447 0.19481 0.51368 0.19228 0.51311 0.21771 0.51920 0.23475 0.51921 0.23423 0.46207 0.13402 0.48166 0.12896 -1.8176 1.5810 0.0089 2.4090 -87.5006 -105.9960 -104.1662 -2.8123 0.0044 0.0306 11.7203 -6.7751 -4.9452 -2.8123 0.0044 0.0306 -99.7434 16.3068 -0.0211 17.3395 11.7767 0.0366 5.0406 0.5891 0.0732 0.0382 -3862.8222 -1492.3843 -106.2982 55.2323 -0.1759 -56.9658 0.2331 0.0348 -0.0268 -783.5733 -759.9009 -262.2013 0.0834 0.1029 11.4056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,17,14,13,12,16,8,7,6,15,5,10,9,11,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:26OO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s7;s8;s4s11;s12s15;s13;s14s17;s12;s13;s14;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.517914 0.000000 6.131151 5.534337 0.000000 2.715760 5.048447 6.482103 0.000000 2.462502 2.396304 3.698958 3.725713 0.000000 3.750956 3.709295 2.415320 4.232317 1.433742 0.000000 4.351482 2.423886 3.712547 6.223076 2.530148 2.936290 0.000000 5.187152 3.708110 2.417129 6.544986 2.896037 2.551527 1.428896 0.000000 2.874679 1.300590 4.233894 4.902317 1.464503 2.536631 1.477691 2.518436 0.000000 4.991449 4.259784 1.274606 5.717015 2.529777 1.484699 2.560897 1.503244 2.959418 0.000000 1.379158 2.792549 4.878238 2.425669 1.419692 2.464757 3.819529 4.315511 2.477142 3.825508 0.000000 4.200116 4.851615 2.880907 3.717129 2.455326 1.411965 4.348026 3.856652 3.812867 2.515887 2.822854 0.000000 5.232536 2.861939 4.882976 7.407469 3.827042 4.353907 1.417644 2.466284 2.505355 3.854799 4.981949 5.765558 0.000000 6.572695 4.876816 2.844477 7.941942 4.311004 3.843924 2.454044 1.414972 3.808476 2.515058 5.730473 5.027325 2.831927 0.000000 2.386498 4.221114 5.118774 1.384919 2.471154 2.847525 5.001160 5.200812 3.795943 4.332202 1.428606 2.442964 6.268392 6.585588 0.000000 3.680389 5.062925 4.295081 2.431091 2.845055 2.462135 5.207249 5.013179 4.308927 3.820870 2.452968 1.414805 6.589814 6.287703 1.406845 0.000000 6.604194 4.269594 5.099046 8.658321 4.978127 5.209001 2.447989 2.839300 3.797610 4.342310 6.241310 6.596221 1.408325 2.452263 7.449137 7.594665 0.000000 7.177888 5.101550 4.254211 8.891270 5.171024 5.002506 2.826929 2.450980 4.304615 3.816916 6.553862 6.285137 2.447675 1.410063 7.583728 7.464033 1.418301 0.000000 5.293942 5.815894 2.545379 4.611878 3.437830 2.155862 4.971291 4.190018 4.688241 2.701334 3.916558 1.093830 6.371251 5.141001 3.438277 2.185843 7.022491 6.496572 0.000000 5.026314 2.512522 5.837345 7.453653 4.146900 4.964031 2.163764 3.446798 2.691669 4.722438 5.071667 6.349456 1.094231 3.925868 6.453135 6.989451 2.189548 3.450298 7.075295 0.000000 7.302830 5.827921 2.482765 8.374534 4.918936 4.153151 3.435308 2.157358 4.673517 2.680756 6.321275 5.120099 3.926141 1.094463 6.992768 6.479573 3.454573 2.192062 4.997786 5.019873 0.000000 4.542374 6.126776 4.972239 2.657325 3.938380 3.457555 6.279118 5.997157 5.401989 4.706544 3.437223 2.192364 7.670471 7.213241 2.157083 1.093443 8.643926 8.443279 2.541803 8.082788 7.300772 0.000000 7.377681 4.930670 6.169748 9.577478 5.953441 6.277747 3.440860 3.934161 4.677324 5.437105 7.151876 7.673139 2.173927 3.442666 8.415046 8.635384 1.094874 2.182264 8.116292 2.529289 4.361269 9.695436 0.000000 8.272921 6.174137 4.907880 9.949219 6.238654 5.974097 3.922030 3.441811 5.399711 4.688567 7.631753 7.197212 3.438163 2.174407 8.626329 8.432508 2.181036 1.095104 7.301025 4.357103 2.530471 9.378428 2.510465 0.000000 1.044850 1.575016 6.115837 3.747195 2.454404 3.879236 3.726096 4.777888 2.287673 4.888877 1.947908 4.640130 4.406865 6.095538 3.244241 4.399645 5.806991 6.525956 5.714106 4.077279 6.934015 5.357268 6.503122 7.615674 0.000000 2.167774 4.664852 7.001878 0.996764 3.834357 4.640016 6.195873 6.728769 4.777166 6.101253 2.419529 4.392077 7.253133 8.143270 1.949119 3.245140 8.574713 8.964891 5.372762 7.154218 8.689585 3.621342 9.423397 10.046685 3.204030 0.000000 0.8702105 0.3112571 0.2292567 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6995 LenP2D= 23768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.43D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -837.887480912905 -837.874132044831 0.013348868074 -835.951698777351 1.922433267480 -837.991125110361 -2.039426333009 -838.102823544060 -0.111698433699 -838.149757683624 -0.046934139565 -838.159092372537 -0.009334688913 -838.161285726296 -0.002193353759 -838.161415262249 -0.000129535953 -838.161492593819 -0.000077331571 -838.161510880693 -0.000018286873 -838.161530423672 -0.000019542980 -838.161533433515 -0.000003009843 -838.161584151997 -0.000050718481 -838.161584062348 0.000000089649 -838.161584347148 -0.000000284800 -838.161584453723 -0.000000106576 -838.161584479335 -0.000000025612 -838.161584480207 -0.000000000872 -838.161584480254 -0.000000000047 -838.161584480284 -0.000000000030 -838.161584480293 -0.000000000009 -838.161584480 22 8.355672228615e+02 -4.418688693120e+03 1.514753545045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329653. IVT= 136594 IEndB= 136594 NGot= 4160749568 MDV= 3974242504 LenX= 3974242504 LenY= 3974203647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.15098824e-01 6.22023829e-01 3.50665649e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.046157901 -0.003432306 -0.000001734 0.019201563 0.088368391 0.000068842 -0.012312685 -0.070821953 0.000028457 0.016529924 -0.006238752 -0.000007173 -0.012547835 0.012463540 0.000016659 -0.008456619 -0.014327378 0.000035388 0.005717348 0.007001250 0.000007183 -0.000002645 -0.007884118 0.000024295 -0.010615661 -0.070564124 -0.000039398 0.012953489 0.042359195 -0.000072011 -0.015500525 0.008536870 0.000032206 0.002247643 -0.006590800 -0.000018155 -0.005283525 0.011494987 0.000003500 -0.007582626 -0.008307494 0.000010489 0.009088506 -0.011995075 -0.000005981 0.002470802 -0.009581753 -0.000004621 -0.005237083 0.011164865 -0.000016661 -0.008407800 -0.008674252 0.000001936 -0.005848439 -0.003411498 0.000001438 0.006204308 0.004104075 -0.000004690 0.005172210 -0.005876102 -0.000003610 0.006001667 0.000531333 -0.000003166 -0.004487355 0.004163356 0.000007499 -0.005638830 -0.002507853 0.000001584 -0.033606909 0.018798289 -0.000075685 0.003783174 0.021227309 0.000013410 0.088368391 0.018632650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.182316162677 -838.182338655363 -0.000022492686 -838.182317380388 0.000021274975 -838.182347215110 -0.000029834722 -838.182348310852 -0.000001095742 -838.182348347087 -0.000000036235 -838.182348370900 -0.000000023813 -838.182348371654 -0.000000000754 -838.182348371726 -0.000000000072 -838.182348371718 0.000000000009 -838.182348371733 -0.000000000015 -838.182348372 11 8.342907277110e+02 -4.384796726022e+03 1.498560651107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329653. IVT= 136594 IEndB= 136594 NGot= 4160749568 MDV= 3974242504 LenX= 3974242504 LenY= 3974203647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815845 -18.809418 -18.789418 -18.762977 -10.018644 -10.001537 -10.001235 -9.997621 -9.948284 -9.948073 -9.945636 -9.939918 -9.938382 -9.937530 -9.935709 -9.935474 -9.932160 -9.932069 -1.012655 -0.990617 -0.964902 -0.955674 -0.819160 -0.805144 -0.746215 -0.713162 -0.707785 -0.702682 -0.637026 -0.617246 -0.600194 -0.573405 -0.545402 -0.528721 -0.510716 -0.493930 -0.476107 -0.460763 -0.445442 -0.431746 -0.422125 -0.416964 -0.406235 -0.400889 -0.390738 -0.386381 -0.375332 -0.368495 -0.365039 -0.343554 -0.343285 -0.339641 -0.331143 -0.328601 -0.322717 -0.302547 -0.261748 -0.254349 -0.246811 -0.245157 -0.217710 -0.213229 -0.149207 -0.100516 -0.065403 -0.052642 -0.007213 0.002897 0.026023 0.078674 0.085799 0.091726 0.102551 0.112422 0.120340 0.133387 0.140286 0.143457 0.147262 0.156217 0.169689 0.181454 0.183546 0.193098 0.203921 0.211578 0.217037 0.229959 0.241500 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29.117299 29.117133 15.954155 15.954344 15.953658 15.954928 15.951907 15.950923 15.952258 15.951966 15.955510 15.955508 15.953928 15.954404 15.953732 15.954151 2.430037 2.581567 2.720938 2.597695 1.604888 1.553068 1.632225 1.741942 1.725878 1.782367 1.826860 1.610923 1.565983 1.679864 1.577695 1.652739 1.594930 1.521287 1.717699 1.666842 1.543717 1.464188 1.151343 1.508592 1.425410 1.902982 1.305991 1.649976 1.928298 1.513858 1.914120 1.698174 1.291250 1.832250 1.880333 2.048385 1.865578 1.585828 1.516984 1.298290 2.451458 1.465966 2.379291 1.919038 1.912471 1.646638 1.542592 1.622243 1.846593 1.926931 1.900647 1.915025 1.492639 1.750012 1.531880 1.186419 1.479391 2.181149 1.904449 1.696047 1.440062 2.123131 1.819495 1.470073 1.449433 1.577508 1.534165 1.453458 1.314996 1.239760 1.724253 2.071747 1.271393 1.564522 2.115033 1.328778 2.122423 1.306640 1.842220 2.225143 1.337341 2.168976 1.820881 1.966550 1.409276 1.989532 1.967831 1.541110 1.434698 1.953856 1.757098 1.991354 1.962249 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13228 0.85947 0.94227 0.90413 1.20262 1.00213 1.25329 0.40768 0.23379 0.50650 1.13248 0.85925 0.96140 0.90038 1.29480 1.05291 1.03143 0.45195 0.23586 0.40241 1.13254 0.85914 0.97636 0.86873 1.33771 1.05758 0.96431 0.42238 0.22095 0.35419 1.13230 0.85944 0.95011 0.89842 1.09582 1.06875 1.29201 0.34043 0.25863 0.51168 1.17421 0.81378 0.74044 0.47990 0.89825 0.92135 0.83304 -0.06539 -0.15675 0.26424 1.17430 0.81374 0.74772 0.49158 0.91697 0.90480 0.80048 -0.08184 -0.33852 0.22768 1.17432 0.81373 0.75109 0.48533 0.90912 0.92292 0.78647 -0.08812 -0.27911 0.22900 1.17436 0.81371 0.75272 0.49993 0.92417 0.91065 0.76601 -0.03363 -0.29861 0.22216 1.17455 0.81360 0.78482 0.37436 0.95371 0.84833 0.68867 0.12576 0.08481 0.18143 1.17454 0.81363 0.78264 0.38768 0.93376 0.86370 0.69449 0.33830 0.08770 0.19224 1.17437 0.81382 0.76591 0.35150 0.95418 0.79012 0.80875 0.08913 0.03965 0.20367 1.17437 0.81398 0.75345 0.57199 0.90849 0.96857 0.73392 0.07913 0.19165 0.21208 1.17439 0.81397 0.75641 0.56227 0.91733 0.96469 0.72625 0.03815 0.20225 0.21370 1.17439 0.81396 0.75605 0.56781 0.91282 0.97064 0.72606 0.04834 0.19516 0.21176 1.17440 0.81393 0.77378 0.32273 0.78792 0.94685 0.81184 0.04187 -0.02665 0.20009 1.17435 0.81408 0.75081 0.55415 0.94811 0.90726 0.76953 0.10964 0.05976 0.24133 1.17442 0.81411 0.75724 0.54005 0.93733 0.92587 0.73755 0.08537 0.01815 0.23669 1.17444 0.81410 0.75864 0.54113 0.94833 0.91769 0.73006 0.13670 -0.03519 0.23497 0.50935 0.19860 0.51021 0.19821 0.50902 0.19606 0.50944 0.22551 0.51459 0.24252 0.51458 0.24280 0.42783 0.16652 0.46725 0.13547 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C C C H H H H H H H H -0.444169 -0.322869 -0.193888 -0.407594 0.096939 0.343088 0.295230 0.268529 -0.030048 -0.268696 0.008909 -0.407628 -0.369400 -0.376988 0.153237 -0.329020 -0.226786 -0.220861 0.292045 0.291578 0.294922 0.265045 0.242881 0.242612 0.405656 0.397275 0.00000 -7.70230697e-01 5.37191075e-01 -1.07898290e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9577 1.3654 -0.0027 2.3868 -86.5504 -107.9978 -105.1616 -4.1703 0.0057 -0.0162 13.3529 -8.0945 -5.2583 -4.1703 0.0057 -0.0162 -105.2581 17.5035 -0.2167 17.2875 11.3017 -0.1187 5.0094 0.7802 -0.1260 -0.0066 -3897.8471 -1586.6004 -108.2365 36.1419 0.5188 -72.5800 -0.3010 0.1359 -0.1663 -800.9855 -774.2046 -275.4277 -0.0419 -0.0121 9.6171 0 -838.1823484 4.432E-9 1.94E-4 9.9275244,-6.0180991,-3.9094253,-3.1005314,0.0042393,-0.0120329 C01 [X(C14H8O4)] -0.7702307 0.5371911 -0.001079 @ 0.000853255 -0.000425297 -0.000046183 -0.000215807 0.000414848 0.000041465 -0.000026597 -0.000190007 0.000212299 0.000157932 0.000000171 0.000004863 -0.000227867 -0.000271901 0.000097059 0.000012114 0.000144723 0.000206614 -0.000066947 -0.000001686 0.000124702 -0.000077987 0.000054827 0.000217313 0.000122208 -0.000030445 -0.000323298 -0.000024539 -0.000234814 -0.000604982 0.000049849 0.000585450 -0.000025600 -0.000101621 -0.000094565 0.000017934 0.000163555 0.000066902 -0.000004058 0.000114299 -0.000059600 0.000000365 -0.000004801 -0.000157871 0.000000092 0.000030739 0.000007125 -0.000010772 -0.000143128 -0.000007451 -0.000006275 -0.000128484 0.000034624 -0.000008632 0.000008525 -0.000029380 -0.000003427 0.000026865 0.000033911 -0.000001786 0.000025155 -0.000049785 -0.000002539 0.000062086 0.000003312 -0.000000908 -0.000037978 0.000040108 0.000001790 -0.000046944 -0.000028517 0.000000455 -0.000587434 0.000049069 0.000119315 0.000063553 0.000146250 -0.000005807 232.1473999999999 AuxInfo=1/0/N:18,17,14,13,12,16,8,7,6,15,5,10,9,11,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:26OO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s7;s8;s4s11;s12s15;s13;s14s17;s12;s13;s14;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000006293 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H8O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:18,17,14,13,12,16,8,7,6,15,5,10,9,11,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:26OO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s7;s8;s4s11;s12s15;s13;s14s17;s12;s13;s14;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19368.inp" -scrdir="/scratch/" chk=000006293-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 000006293 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000870 0.000192 0.005707 0.001835 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.514882e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1213.7629741217 196 464 196 62 62 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,17,14,13,12,16,8,7,6,15,5,10,9,11,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:26OO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s7;s8;s4s11;s12s15;s13;s14s17;s12;s13;s14;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.517914 0.000000 6.131151 5.534337 0.000000 2.715760 5.048447 6.482103 0.000000 2.462502 2.396305 3.698958 3.725712 0.000000 3.750956 3.709296 2.415320 4.232317 1.433742 0.000000 4.351482 2.423886 3.712548 6.223076 2.530149 2.936291 0.000000 5.187151 3.708110 2.417129 6.544986 2.896037 2.551527 1.428896 0.000000 2.874679 1.300591 4.233895 4.902316 1.464503 2.536631 1.477692 2.518436 0.000000 4.991449 4.259783 1.274607 5.717015 2.529776 1.484699 2.560897 1.503244 2.959417 0.000000 1.379157 2.792549 4.878239 2.425669 1.419692 2.464757 3.819529 4.315510 2.477141 3.825508 0.000000 4.200116 4.851615 2.880907 3.717129 2.455325 1.411964 4.348027 3.856651 3.812866 2.515887 2.822855 0.000000 5.232536 2.861939 4.882977 7.407469 3.827043 4.353908 1.417644 2.466284 2.505355 3.854799 4.981949 5.765558 0.000000 6.572695 4.876816 2.844477 7.941942 4.311004 3.843924 2.454044 1.414972 3.808476 2.515058 5.730474 5.027324 2.831927 0.000000 2.386498 4.221114 5.118774 1.384919 2.471154 2.847524 5.001160 5.200812 3.795943 4.332202 1.428607 2.442965 6.268392 6.585588 0.000000 3.680389 5.062925 4.295081 2.431091 2.845055 2.462135 5.207249 5.013179 4.308926 3.820870 2.452969 1.414805 6.589814 6.287703 1.406845 0.000000 6.604194 4.269594 5.099046 8.658321 4.978128 5.209001 2.447988 2.839300 3.797611 4.342310 6.241310 6.596221 1.408325 2.452263 7.449137 7.594665 0.000000 7.177888 5.101550 4.254211 8.891270 5.171025 5.002506 2.826929 2.450980 4.304615 3.816916 6.553863 6.285137 2.447675 1.410063 7.583728 7.464033 1.418301 0.000000 5.293942 5.815895 2.545379 4.611878 3.437830 2.155862 4.971291 4.190018 4.688241 2.701334 3.916559 1.093830 6.371251 5.141001 3.438277 2.185843 7.022491 6.496572 0.000000 5.026314 2.512522 5.837345 7.453653 4.146901 4.964032 2.163763 3.446798 2.691670 4.722438 5.071667 6.349456 1.094231 3.925868 6.453135 6.989451 2.189548 3.450299 7.075296 0.000000 7.302830 5.827922 2.482765 8.374533 4.918936 4.153151 3.435308 2.157359 4.673517 2.680756 6.321275 5.120098 3.926141 1.094463 6.992768 6.479573 3.454573 2.192062 4.997786 5.019873 0.000000 4.542375 6.126777 4.972239 2.657325 3.938380 3.457555 6.279119 5.997157 5.401989 4.706544 3.437224 2.192365 7.670471 7.213241 2.157083 1.093444 8.643926 8.443279 2.541804 8.082788 7.300772 0.000000 7.377681 4.930670 6.169748 9.577478 5.953441 6.277747 3.440859 3.934160 4.677324 5.437104 7.151876 7.673138 2.173927 3.442665 8.415046 8.635384 1.094874 2.182263 8.116291 2.529289 4.361269 9.695435 0.000000 8.272921 6.174137 4.907881 9.949219 6.238655 5.974098 3.922030 3.441811 5.399712 4.688568 7.631754 7.197212 3.438163 2.174407 8.626330 8.432508 2.181035 1.095103 7.301025 4.357103 2.530472 9.378429 2.510464 0.000000 1.044850 1.575017 6.115837 3.747195 2.454404 3.879237 3.726097 4.777888 2.287673 4.888877 1.947908 4.640131 4.406865 6.095539 3.244242 4.399645 5.806991 6.525957 5.714107 4.077279 6.934015 5.357269 6.503122 7.615674 0.000000 2.167774 4.664852 7.001879 0.996764 3.834356 4.640015 6.195874 6.728769 4.777165 6.101252 2.419528 4.392078 7.253133 8.143270 1.949119 3.245140 8.574713 8.964891 5.372763 7.154217 8.689584 3.621342 9.423397 10.046685 3.204029 0.000000 C14H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,17,14,13,12,16,8,7,6,15,5,10,9,11,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:26OO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s7;s8;s4s11;s12s15;s13;s14s17;s12;s13;s14;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8702104 0.3112571 0.2292567 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= 7750 NPrTT= 40872 LenC2= 6995 LenP2D= 23768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.43D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -837.919375581130 -837.891722324163 0.027653256967 -835.939487720340 1.952234603823 -837.988793282351 -2.049305562011 -838.126331047479 -0.137537765129 -838.163916943663 -0.037585896183 -838.177376975398 -0.013460031735 -838.181942531928 -0.004565556530 -838.182255273707 -0.000312741780 -838.182326460511 -0.000071186803 -838.182352808848 -0.000026348337 -838.182380263864 -0.000027455016 -838.182391627906 -0.000011364042 -838.182393092671 -0.000001464766 -838.182356032488 0.000037060183 -838.182356024445 0.000000008043 -838.182356087425 -0.000000062980 -838.182356197807 -0.000000110382 -838.182356227320 -0.000000029513 -838.182356228364 -0.000000001044 -838.182356228361 0.000000000003 -838.182356228418 -0.000000000057 -838.182356228405 0.000000000013 -838.182356228 23 8.342905979608e+02 -4.384796335038e+03 1.498560406727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200963. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 1.50D+03 2.87D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 2.96D+02 2.50D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.24D+00 9.24D-02. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 1.76D-03 4.15D-03. 74 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 3.26D-07 5.04D-05. 19 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 2.67D-11 4.89D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 5.02D-15 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 407 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.155 -2.309 189.835 -0.007 0.000 61.057 678.077 -79.374 533.474 0.041 0.036 91.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1632.200S 2017-04-14T13:04:46.000+02:00 -18.81585 -18.80942 -18.78942 -18.76298 -10.01865 -10.00154 -10.00124 -9.99762 -9.94829 -9.94808 -9.94564 -9.93992 -9.93839 -9.93754 -9.93571 -9.93548 -9.93216 -9.93207 -1.01266 -0.99062 -0.96490 -0.95568 -0.81916 -0.80515 -0.74622 -0.71316 -0.70779 -0.70268 -0.63703 -0.61725 -0.60020 -0.57341 -0.54540 -0.52872 -0.51072 -0.49393 -0.47611 -0.46076 -0.44544 -0.43175 -0.42213 -0.41697 -0.40624 -0.40089 -0.39074 -0.38638 -0.37533 -0.36849 -0.36504 -0.34356 -0.34329 -0.33964 -0.33114 -0.32860 -0.32272 -0.30255 -0.26175 -0.25435 -0.24681 -0.24516 -0.21771 -0.21323 -0.14921 -0.10052 -0.06540 -0.05264 -0.00722 0.00289 0.02602 0.07867 0.08578 0.09172 0.10254 0.11242 0.12033 0.13339 0.14028 0.14345 0.14726 0.15621 0.16969 0.18146 0.18354 0.19309 0.20389 0.21157 0.21701 0.22992 0.24149 0.24755 0.25669 0.26015 0.27034 0.27287 0.27646 0.28709 0.28946 0.29734 0.31756 0.32241 0.32760 0.33972 0.34330 0.34471 0.34904 0.35658 0.35915 0.36080 0.36613 0.37097 0.37459 0.38479 0.38749 0.39705 0.40049 0.42247 0.42531 0.45141 0.45611 0.46150 0.46583 0.47197 0.48086 0.49747 0.50486 0.50973 0.52765 0.54402 0.54561 0.56088 0.57073 0.59537 0.60446 0.61671 0.64270 0.64870 0.65924 0.66678 0.68947 0.72770 0.74374 0.76455 0.77511 0.78752 0.80175 0.81422 0.83499 0.85371 0.86435 0.88956 0.90697 0.92219 0.94610 0.95219 0.96875 0.99241 0.99586 1.00880 1.03057 1.03655 1.05344 1.09233 1.10621 1.12427 1.14100 1.16091 1.17395 1.18737 1.20397 1.21616 1.25796 1.30276 1.40935 1.46397 1.62097 1.70373 1.71909 1.75623 22.19918 22.41748 22.47861 22.54750 22.55541 22.55992 22.59094 22.62494 22.67024 22.69462 22.70070 22.71362 22.76334 22.77559 41.49929 41.51108 41.52172 41.55336 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C C C H H H H H H H H -0.444164 -0.322872 -0.193875 -0.407603 0.096849 0.343208 0.295320 0.268430 -0.029993 -0.268742 0.008875 -0.407672 -0.369436 -0.376928 0.153246 -0.329027 -0.226796 -0.220861 0.292049 0.291582 0.294922 0.265048 0.242886 0.242616 0.405661 0.397276 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.038503 -0.322872 -0.193875 -0.010327 0.096849 0.343208 0.295320 0.268430 -0.029993 -0.268742 0.008875 -0.115623 -0.077854 -0.082005 0.153246 -0.063979 0.016090 0.021755 0.00000 -7.55257817e-01 -5.58067040e-01 1.27897331e-03 2.95154539e+02 -2.30894828e+00 1.89835463e+02 -6.70513898e-03 -4.09902010e-04 6.10567397e+01 -13.6078 -0.2229 -0.0011 -0.0008 -0.0008 4.4068 54.2629 97.4265 126.0820 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.2600 97.4256 126.0820 155.6622 183.4023 186.5144 258.6467 268.3008 321.2210 322.8337 325.4928 383.2353 412.2030 419.1411 444.9763 463.3012 470.3460 494.4111 558.3490 565.6300 570.8381 601.2823 650.9939 669.4965 673.2019 720.9691 732.1119 742.7003 804.3686 817.1367 835.9556 872.5013 878.8102 935.4381 965.6327 979.2928 996.5691 998.5143 1016.9355 1021.8846 1042.0178 1085.9527 1150.0347 1168.9078 1177.1324 1196.1621 1208.8802 1260.1576 1293.2458 1300.9359 1324.7076 1354.7714 1395.9066 1420.1138 1442.1405 1447.6497 1468.0364 1473.6940 1532.9923 1550.9814 1580.3754 1596.8586 1609.7624 1622.2177 2656.2857 3139.6529 3154.2012 3162.2998 3164.8172 3174.4171 3180.6987 3479.5780 7.5685 5.4361 6.6735 9.1738 6.2645 5.7772 5.9313 5.9969 6.7987 7.0112 6.2115 7.7791 11.8236 3.4047 5.2369 11.2009 6.9656 4.1098 1.1239 7.8901 4.5241 6.6113 6.8379 6.4386 4.8459 2.6823 5.5669 7.5916 1.6426 7.8096 2.0236 1.8442 7.4253 1.7502 1.0679 1.4021 4.9885 1.3989 1.3728 3.1944 2.0551 2.3697 1.7560 1.2743 1.2492 1.9298 2.6080 1.8254 2.3982 2.3152 4.6180 3.0924 8.5011 3.1705 4.3528 2.7843 5.4029 3.2849 7.9102 4.4298 6.6583 4.7286 7.0181 6.2993 1.0712 1.0864 1.0902 1.0890 1.0948 1.1003 1.0964 1.0646 0.0131 0.0304 0.0625 0.1310 0.1241 0.1184 0.2338 0.2543 0.4133 0.4305 0.3877 0.6732 1.1836 0.3524 0.6109 1.4165 0.9079 0.5919 0.2064 1.4873 0.8686 1.4083 1.7074 1.7003 1.2939 0.8215 1.7580 2.4672 0.6262 3.0723 0.8332 0.8272 3.3787 0.9023 0.5867 0.7922 2.9190 0.8217 0.8364 1.9654 1.3147 1.6465 1.3683 1.0259 1.0198 1.6268 2.2456 1.7079 2.3631 2.3086 4.7746 3.3441 9.7598 3.7673 5.3338 3.4379 6.8604 4.2033 10.9526 6.2783 9.7979 7.1043 10.7151 9.7671 4.4530 6.3098 6.3906 6.4163 6.4606 6.5329 6.5355 7.5947 3.3391 0.6486 1.3996 0.0154 0.0094 1.1668 0.0022 3.3654 2.1163 7.3180 1.3073 8.3300 18.3518 1.2469 0.6228 0.1967 14.4628 5.6195 158.2757 5.8333 4.6676 21.0353 14.2328 4.2551 2.4850 55.1917 15.0379 6.6636 26.2828 25.7033 19.9999 24.6084 3.7164 3.2301 137.0331 1.4778 32.0013 6.5346 0.3501 19.5781 3.3236 0.5368 16.5457 121.4429 134.8489 39.9110 61.3751 12.2563 100.0562 485.9742 290.7001 182.1527 2.8328 132.1957 7.5884 13.2035 225.2615 80.2433 151.7321 109.5180 4.1305 4.2792 8.4482 9.5351 211.0263 3.7067 5.6501 0.1336 1.8171 28.4408 4.2771 123.1006 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.00 -0.28 0.00 0.00 0.12 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.18 0.00 0.00 0.15 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.16 0.00 0.00 -0.25 0.00 0.00 -0.27 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 -0.27 0.00 0.00 -0.37 0.00 0.00 -0.41 0.00 0.00 0.19 0.00 0.00 -0.23 0.00 0.00 0.22 0.00 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