Gaussian 09 GINC-KIMIK2031 CBGUSER 000003051 EM64L-G09RevD.01 12-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 152.06119999999999 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.1,8.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s1s3s4;s2s3s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27455.inp" -scrdir="/scratch/" chk=000003051.chk nprocshared=4 mem=7GB #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 000003051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 6 10 7 11 10 11 10 11 8 12 13 9 14 15 16 17 18 19 20 21 1.4317 1.3641 1.4317 1.3641 1.3643 1.3643 1.2235 1.2234 1.5138 1.0957 1.0957 1.5138 1.0957 1.0958 1.0936 1.095 1.095 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 10 1 1 1 8 8 12 2 2 2 9 9 14 6 6 6 16 16 17 7 7 7 19 19 20 1 1 3 2 2 3 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 4 4 3 5 5 115.6896 115.6896 117.9399 109.0103 109.4588 109.4549 109.7476 109.7444 109.4105 109.0103 109.4598 109.4598 109.7525 109.7387 109.4054 110.9543 110.6086 110.6061 108.8421 108.8414 106.8744 110.9543 110.6126 110.6021 108.8458 108.8377 106.8744 107.5245 125.3696 127.1059 107.5245 125.3691 127.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 11 11 11 7 7 11 11 10 10 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 10 10 7 7 7 11 11 10 10 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 12 13 3 4 9 14 15 3 5 1 4 2 5 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 179.997 -59.9538 59.9542 -179.9649 -0.0003 179.9955 -59.9488 59.9567 179.9605 0.0016 179.9617 -0.0022 -179.9617 -0.0037 -179.9975 -59.1014 59.109 60.1318 -178.9721 -60.7617 -60.1336 60.7626 178.9729 179.9959 -59.1007 59.1097 60.121 -178.9756 -60.7652 -60.1376 60.7658 178.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3361 LenP2D= 11402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.03D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00583 0.00583 0.01272 0.01272 0.02163 0.02163 0.02167 0.02167 0.02210 0.04977 0.05530 0.05541 0.05549 0.05687 0.05711 0.05841 0.05841 0.09857 0.10744 0.11312 0.13514 0.13548 0.15799 0.15880 0.16000 0.16000 0.16000 0.16000 0.19130 0.21924 0.22122 0.24937 0.25000 0.25000 0.25001 0.26041 0.26336 0.30740 0.30968 0.33786 0.34152 0.34161 0.34167 0.34240 0.34242 0.34244 0.34292 0.34375 0.34400 0.36150 0.40746 0.51172 0.52080 0.52130 0.53343 0.89283 0.93882 RFO step: Lambda=-3.18401255D-07. 1 2 3 0.00196121 0.00000508 0.00000000 0.00000181 0.00000104 0.00000104 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.84019 2.59940 2.84019 2.59941 2.68616 2.68617 2.34128 2.34129 2.87832 2.08773 2.08773 2.87832 2.08774 2.08773 2.08840 2.08405 2.08405 2.08840 2.08405 2.08405 2.00108 2.00107 2.11806 1.85422 1.88640 1.88639 1.96917 1.96917 1.89481 1.85422 1.88640 1.88639 1.96917 1.96917 1.89481 1.91233 1.93586 1.93586 1.89246 1.89247 1.89378 1.91233 1.93587 1.93586 1.89246 1.89247 1.89378 1.81939 2.22592 2.23787 1.81940 2.22592 2.23786 3.14157 -1.02381 1.02377 3.14093 0.00049 -3.14156 -1.02376 1.02382 3.14113 0.00040 -3.14109 -0.00066 -3.14112 -0.00039 -3.14157 -1.05287 1.05292 1.07774 -3.11675 -1.01096 -1.07771 1.01099 3.11678 3.14158 -1.05291 1.05288 1.07770 -3.11679 -1.01099 -1.07775 1.01095 3.11674 0.00000 -0.00010 0.00000 -0.00010 0.00000 0.00000 -0.00009 -0.00010 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00002 0.00003 0.00007 0.00007 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00004 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00004 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00005 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00005 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00003 0.00003 0.00007 -0.00005 0.00000 -0.00003 0.00003 0.00005 -0.00004 -0.00007 0.00005 -0.00005 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00014 0.00000 -0.00014 0.00000 -0.00009 -0.00009 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00014 0.00006 0.00007 0.00007 -0.00008 -0.00008 -0.00003 0.00006 0.00007 0.00007 -0.00008 -0.00008 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00002 -0.00005 0.00002 0.00002 -0.00005 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00005 0.00004 0.00000 0.00000 0.00005 -0.00004 0.00000 0.00003 -0.00003 -0.00008 -0.00005 -0.00011 0.00008 0.00011 0.00005 0.00000 0.00003 -0.00003 -0.00008 -0.00005 -0.00011 0.00008 0.00011 0.00005 -0.00005 -0.00021 -0.00004 -0.00022 -0.00003 -0.00004 -0.00014 -0.00015 0.00002 -0.00007 -0.00008 0.00002 -0.00007 -0.00007 -0.00005 0.00007 0.00007 -0.00005 0.00007 0.00007 0.00034 0.00034 0.00027 0.00003 0.00005 0.00013 -0.00030 -0.00031 0.00042 0.00003 0.00005 0.00012 -0.00030 -0.00031 0.00042 0.00011 0.00020 0.00020 -0.00006 -0.00006 -0.00041 0.00012 0.00020 0.00020 -0.00006 -0.00006 -0.00041 -0.00020 0.00018 0.00003 -0.00022 0.00018 0.00004 0.00003 -0.00028 0.00031 0.00302 -0.00246 0.00001 -0.00029 0.00030 0.00238 -0.00194 -0.00318 0.00235 -0.00257 0.00179 -0.00006 0.00007 -0.00018 0.00003 0.00016 -0.00009 -0.00006 0.00007 -0.00018 -0.00003 0.00009 -0.00015 0.00005 0.00017 -0.00007 -0.00004 0.00009 -0.00016 -0.00018 -0.00022 -0.00018 -0.00022 -0.00012 -0.00013 -0.00014 -0.00015 0.00004 -0.00007 -0.00007 0.00004 -0.00007 -0.00007 -0.00006 0.00007 0.00007 -0.00006 0.00007 0.00007 0.00041 0.00041 0.00041 0.00009 0.00012 0.00020 -0.00038 -0.00039 0.00039 0.00009 0.00013 0.00019 -0.00038 -0.00039 0.00039 0.00013 0.00021 0.00020 -0.00005 -0.00005 -0.00046 0.00014 0.00020 0.00020 -0.00005 -0.00005 -0.00046 -0.00019 0.00012 0.00005 -0.00020 0.00013 0.00006 0.00003 -0.00031 0.00033 0.00302 -0.00247 0.00001 -0.00032 0.00032 0.00233 -0.00190 -0.00318 0.00236 -0.00252 0.00176 -0.00006 0.00010 -0.00021 -0.00005 0.00011 -0.00020 0.00003 0.00018 -0.00012 -0.00003 0.00012 -0.00018 -0.00003 0.00012 -0.00018 0.00004 0.00020 -0.00011 2.84001 2.59919 2.84001 2.59919 2.68604 2.68605 2.34113 2.34113 2.87836 2.08766 2.08766 2.87836 2.08766 2.08766 2.08834 2.08412 2.08412 2.08834 2.08412 2.08412 2.00148 2.00148 2.11847 1.85430 1.88652 1.88659 1.96879 1.96878 1.89521 1.85430 1.88653 1.88658 1.96879 1.96878 1.89520 1.91246 1.93606 1.93607 1.89242 1.89241 1.89332 1.91246 1.93607 1.93606 1.89242 1.89241 1.89332 1.81920 2.22605 2.23793 1.81920 2.22605 2.23793 -3.14159 -1.02412 1.02410 -3.13924 -0.00197 -3.14155 -1.02408 1.02414 -3.13972 -0.00151 3.13892 0.00170 3.13955 0.00137 3.14156 -1.05278 1.05271 1.07769 -3.11664 -1.01116 -1.07768 1.01117 3.11666 3.14155 -1.05279 1.05270 1.07767 -3.11666 -1.01118 -1.07770 1.01115 3.11664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000035 0.007223 0.001962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.244878e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 6 10 7 11 10 11 10 11 8 12 13 9 14 15 16 17 18 19 20 21 1.503 1.3755 1.503 1.3755 1.4215 1.4215 1.239 1.239 1.5231 1.1048 1.1048 1.5231 1.1048 1.1048 1.1051 1.1028 1.1028 1.1051 1.1028 1.1028 -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 = -0.0001|-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 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 6 7 10 1 1 1 8 8 12 2 2 2 9 9 14 6 6 6 16 16 17 7 7 7 19 19 20 1 1 3 2 2 3 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 4 4 3 5 5 114.6532 114.653 121.3556 106.2387 108.0828 108.0821 112.8251 112.8252 108.5647 106.2387 108.0829 108.082 112.825 112.8253 108.5647 109.5683 110.9166 110.9168 108.4302 108.4304 108.5057 109.5682 110.9169 110.9165 108.4302 108.4303 108.5057 104.2434 127.536 128.2206 104.244 127.5358 128.2202 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 10 10 10 6 6 11 11 11 7 7 11 11 10 10 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 10 10 7 7 7 11 11 10 10 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 12 13 3 4 9 14 15 3 5 1 4 2 5 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 -180.0014 -58.6603 58.6577 -180.0382 0.0281 -179.9984 -58.6573 58.6606 -180.0264 0.0228 180.0291 -0.0379 180.0273 -0.0223 180.0014 -60.3252 60.3277 61.75 -178.5766 -57.9236 -61.7481 57.9253 178.5782 179.9992 -60.3272 60.3258 61.7478 -178.5786 -57.9256 -61.7503 57.9232 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.06119999999999 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5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85937 0.95058 0.86244 0.98882 1.19409 1.27544 0.12547 0.36864 0.45460 1.13229 0.85937 0.95058 0.86244 0.98881 1.19410 1.27545 0.12547 0.36864 0.45460 1.13224 0.85939 0.95426 0.83440 0.99521 1.23282 1.26036 0.10649 0.36591 0.45176 1.13253 0.85914 0.98117 0.84096 1.30567 1.05181 1.03073 0.40507 0.20507 0.37563 1.13253 0.85914 0.98117 0.84091 1.30567 1.05189 1.03073 0.40503 0.20503 0.37560 1.17433 0.81425 0.75043 0.57801 0.70840 0.92042 0.99036 0.01311 0.09476 0.19972 1.17433 0.81425 0.75042 0.57803 0.70840 0.92042 0.99034 0.01311 0.09477 0.19972 1.17418 0.81434 0.72693 0.67433 0.90167 0.89522 0.94246 0.16460 0.15464 0.23054 1.17418 0.81434 0.72693 0.67433 0.90167 0.89522 0.94246 0.16460 0.15464 0.23054 1.17438 0.81430 0.80416 0.11234 0.82382 0.86234 0.81312 0.06878 0.10820 0.14784 1.17438 0.81430 0.80415 0.11230 0.82384 0.86237 0.81314 0.06877 0.10822 0.14782 0.51739 0.25155 0.51736 0.25161 0.51739 0.25154 0.51733 0.25166 0.51101 0.27070 0.51200 0.25422 0.51199 0.25425 0.51101 0.27070 0.51198 0.25424 0.51200 0.25423 0.0000 1.6748 0.0021 1.6748 -38.3819 -75.7917 -61.5175 -0.0008 0.0007 0.0084 20.1818 -17.2280 -2.9538 -0.0008 0.0007 0.0084 -0.0027 5.3939 -0.0171 0.0010 2.6391 0.0293 -0.0005 -4.1355 -0.0074 -0.0011 -2802.9256 -421.7438 -79.3762 -0.0070 0.0150 -0.0041 0.0116 0.0032 -0.0142 -633.3065 -555.4050 -73.9117 0.0150 -0.0023 -0.0009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:8,9,6,7,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.1,8.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s1s3s4;s2s3s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.374700 0.000000 2.207897 2.207915 0.000000 2.346010 4.245473 2.394724 0.000000 4.245464 2.346017 2.394729 2.861961 0.000000 1.502963 5.816960 3.613985 2.783855 5.329959 0.000000 5.816955 1.502962 3.613998 5.329960 2.783853 7.218345 0.000000 2.420573 6.716389 4.609351 4.267080 6.624655 1.523140 8.190508 0.000000 6.716392 2.420571 4.609368 6.624660 4.267079 8.190514 1.523140 8.972211 0.000000 1.375545 3.568703 1.421454 1.238951 2.937496 2.423994 4.875214 3.690692 5.988363 0.000000 3.568694 1.375549 1.421461 2.937499 1.238956 4.875213 2.423993 5.988355 3.690693 2.478679 0.000000 2.123727 6.113447 3.946864 2.726622 5.379090 1.104781 7.446374 2.201370 8.500050 2.674851 5.076813 0.000000 2.123718 6.113979 3.947259 2.726895 5.379572 1.104782 7.446870 2.201371 8.500487 2.674820 5.077425 1.793953 0.000000 6.113535 2.123728 3.946928 5.379154 2.726608 7.446501 1.104782 8.500183 2.201369 5.076865 2.674828 7.723871 7.513161 0.000000 6.113873 2.123715 3.947213 5.379501 2.726898 7.446736 1.104781 8.500336 2.201373 5.077367 2.674838 7.512891 7.724601 1.793952 0.000000 3.394762 7.751708 5.602659 4.915787 7.479054 2.160751 9.208766 1.105136 10.041114 4.551152 6.944736 2.551162 2.551152 9.482147 9.482263 0.000000 2.670930 6.687504 4.696793 4.682890 6.820561 2.176137 8.170449 1.102832 8.849038 3.970142 6.087770 3.113908 2.546578 8.428307 8.616858 1.791144 0.000000 2.670954 6.687040 4.696480 4.682738 6.820196 2.176140 8.170019 1.102831 8.848642 3.970176 6.087278 2.546569 3.113911 8.616289 8.428020 1.791145 1.790123 0.000000 7.751708 3.394760 5.602675 7.479054 4.915782 9.208769 2.160749 10.041113 1.105136 6.944740 4.551151 9.482000 9.482423 2.551146 2.551166 11.101236 9.929222 9.928842 0.000000 6.687453 2.670950 4.696794 6.820538 4.682909 8.170369 2.176142 8.848937 1.102832 6.087762 3.970178 8.428089 8.616916 3.113911 2.546573 9.929112 8.776407 8.591510 1.791144 0.000000 6.687107 2.670933 4.696521 6.820237 4.682724 8.170120 2.176137 8.848751 1.102831 6.087312 3.970146 8.616257 8.428265 2.546576 3.113909 9.928963 8.591717 8.775842 1.791144 1.790123 0.000000 2.9617087 0.4040093 0.3587809 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= 126 126 126 126 126 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3339 LenP2D= 11278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.82D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 126 126 126 126 126 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -609.640506781451 -609.726286507080 -0.085779725630 -609.797031995952 -0.070745488872 -609.214129056539 0.582902939413 -609.985369769862 -0.771240713324 -610.014058158982 -0.028688389119 -610.018102090110 -0.004043931128 -610.018176056624 -0.000073966514 -610.018182542523 -0.000006485899 -610.018064956237 0.000117586286 -610.018063656802 0.000001299435 -610.018065135891 -0.000001479089 -610.018065153277 -0.000000017387 -610.018065166587 -0.000000013310 -610.018065167028 -0.000000000441 -610.018065167068 -0.000000000040 -610.018065167095 -0.000000000027 -610.018065167 17 6.081774852815e+02 -2.694139867466e+03 8.443860060795e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49561656e-05 6.58901186e-01 8.17094187e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.022878700 0.026396187 -0.000054345 -0.022866598 0.026404131 -0.000056171 -0.000007868 0.036162920 -0.000076165 -0.008384838 -0.027972634 -0.000009503 0.008397428 -0.028119483 -0.000011208 -0.028958414 -0.010431022 0.000067913 0.028966967 -0.010456463 -0.000088057 0.005502042 0.009372598 -0.000034030 -0.005502046 0.009372392 0.000002031 -0.027009603 -0.003117389 0.000071853 0.027000603 -0.002996106 0.000084697 0.000733889 -0.007221641 -0.003422250 0.000745176 -0.007194142 0.003393915 -0.000739041 -0.007211223 0.003443380 -0.000756091 -0.007171862 -0.003346305 -0.005232741 -0.003579657 0.000006687 -0.000788783 0.002844966 0.005684157 -0.000803021 0.002826463 -0.005669295 0.005232739 -0.003579570 -0.000000493 0.000800093 0.002816115 -0.005670100 0.000791407 0.002855423 0.005683290 0.036162920 0.012325721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.031901455603 -610.031976205109 -0.000074749506 -610.031964088230 0.000012116879 -610.031977797238 -0.000013709007 -610.031922732066 0.000055065171 -610.031922573947 0.000000158119 -610.031922833005 -0.000000259057 -610.031922847362 -0.000000014358 -610.031922871334 -0.000000023972 -610.031922871485 -0.000000000152 -610.031922871511 -0.000000000025 -610.031922871512 -0.000000000001 -610.031922872 12 6.073973562965e+02 -2.665289094135e+03 8.306578012346e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.838918 -18.824248 -18.824247 -18.781522 -18.781521 -10.088634 -10.088631 -9.970911 -9.970906 -9.903570 -9.903570 -1.074391 -1.034613 -0.970528 -0.960557 -0.957706 -0.729434 -0.712888 -0.646871 -0.587747 -0.558781 -0.518674 -0.493763 -0.466702 -0.449244 -0.443347 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13242 0.85924 0.95813 0.88553 0.98128 1.16148 1.26899 0.16385 0.36009 0.46098 1.13242 0.85924 0.95813 0.88554 0.98128 1.16148 1.26899 0.16385 0.36009 0.46098 1.13239 0.85928 0.95809 0.86898 0.96502 1.20699 1.25575 0.14537 0.38998 0.47023 1.13257 0.85910 0.98325 0.84725 1.28630 1.04534 1.03929 0.41054 0.21506 0.38227 1.13257 0.85910 0.98325 0.84725 1.28630 1.04534 1.03928 0.41054 0.21506 0.38227 1.17446 0.81421 0.75249 0.60926 0.66339 0.92303 0.98283 0.02857 0.09465 0.19884 1.17446 0.81421 0.75249 0.60926 0.66339 0.92303 0.98283 0.02857 0.09465 0.19884 1.17421 0.81437 0.72641 0.68375 0.90275 0.88049 0.94067 0.17278 0.13999 0.23142 1.17421 0.81437 0.72641 0.68375 0.90275 0.88049 0.94067 0.17278 0.13999 0.23142 1.17453 0.81431 0.80763 0.13672 0.80466 0.85084 0.79009 0.06130 0.09736 0.15438 1.17453 0.81431 0.80763 0.13673 0.80466 0.85084 0.79008 0.06130 0.09736 0.15439 0.51276 0.25113 0.51276 0.25113 0.51276 0.25113 0.51276 0.25113 0.50645 0.27899 0.50807 0.25563 0.50807 0.25562 0.50645 0.27899 0.50807 0.25563 0.50807 0.25562 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C H H H H H H H H H H -0.232002 -0.232002 -0.252073 -0.200958 -0.200960 -0.241730 -0.241730 -0.666838 -0.666838 0.308175 0.308177 0.236114 0.236106 0.236114 0.236108 0.214565 0.236301 0.236303 0.214565 0.236301 0.236303 0.00000 7.24766455e-06 7.76636925e-01 -4.70682329e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 1.9740 -0.0001 1.9740 -34.6602 -76.0969 -61.7536 0.0000 -0.0001 0.0004 22.8433 -18.5933 -4.2500 0.0000 -0.0001 0.0004 -0.0002 22.6940 -0.0950 -0.0003 11.5010 -0.0209 -0.0003 -0.6051 -0.0390 0.0008 -2781.7618 -496.4773 -80.0763 -0.0002 0.0592 -0.0004 0.0127 0.0547 0.0022 -649.2238 -561.9708 -83.5210 0.0046 0.0245 -0.0001 0 -610.0319229 3.859E-9 5.213E-5 16.983464,-13.8236991,-3.1597648,0.0000032,-0.000094,0.0002763 C01 [X(C6H10O5)] 0.0000072 0.7766369 -0.0000471 @ 0.000082746 -0.000076971 0.000038762 -0.000087784 -0.000078914 -0.000029570 0.000005212 0.000016235 0.000010491 0.000038673 0.000088501 0.000056411 -0.000039333 0.000095296 -0.000041963 0.000027490 -0.000079462 0.000010465 -0.000026964 -0.000079667 -0.000007575 -0.000017314 -0.000098556 0.000001177 0.000017596 -0.000098536 -0.000001133 -0.000110773 -0.000036559 -0.000153457 0.000110327 -0.000040679 0.000117335 -0.000007662 0.000044977 -0.000008524 -0.000013829 0.000045279 0.000006471 0.000008132 0.000045242 0.000008023 0.000013507 0.000045152 -0.000006937 0.000007456 0.000012730 -0.000000508 -0.000001488 0.000045678 -0.000000249 -0.000001283 0.000045958 -0.000000010 -0.000007380 0.000012829 0.000000278 0.000001226 0.000045444 0.000000400 0.000001447 0.000046024 0.000000111 152.06119999999999 AuxInfo=1/0/N:8,9,6,7,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.1,8.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s1s3s4;s2s3s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000003051 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.1,8.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s1s3s4;s2s3s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21056.inp" -scrdir="/scratch/" chk=000003051-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 000003051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000153 0.000052 0.002157 0.000986 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.098933e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 617.2019916797 130 304 130 43 43 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 21 21 21 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 0 152.06119999999999 AuxInfo=1/0/N:8,9,6,7,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.1,8.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s1s3s4;s2s3s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.374700 0.000000 2.207896 2.207916 0.000000 2.346010 4.245474 2.394724 0.000000 4.245463 2.346016 2.394730 2.861962 0.000000 1.502964 5.816960 3.613985 2.783855 5.329959 0.000000 5.816954 1.502961 3.613998 5.329960 2.783853 7.218345 0.000000 2.420574 6.716390 4.609351 4.267080 6.624656 1.523141 8.190508 0.000000 6.716392 2.420571 4.609369 6.624661 4.267079 8.190515 1.523140 8.972212 0.000000 1.375545 3.568703 1.421454 1.238951 2.937495 2.423994 4.875214 3.690693 5.988363 0.000000 3.568694 1.375549 1.421461 2.937499 1.238955 4.875213 2.423993 5.988356 3.690693 2.478679 0.000000 2.123728 6.113447 3.946864 2.726621 5.379091 1.104781 7.446374 2.201370 8.500051 2.674851 5.076813 0.000000 2.123718 6.113979 3.947259 2.726895 5.379572 1.104782 7.446870 2.201372 8.500487 2.674820 5.077425 1.793953 0.000000 6.113534 2.123727 3.946928 5.379154 2.726607 7.446501 1.104782 8.500183 2.201369 5.076864 2.674828 7.723871 7.513160 0.000000 6.113872 2.123715 3.947213 5.379501 2.726897 7.446735 1.104782 8.500336 2.201373 5.077366 2.674837 7.512891 7.724601 1.793952 0.000000 3.394762 7.751708 5.602659 4.915786 7.479053 2.160750 9.208765 1.105136 10.041115 4.551152 6.944736 2.551162 2.551151 9.482147 9.482262 0.000000 2.670930 6.687504 4.696792 4.682890 6.820561 2.176138 8.170449 1.102831 8.849038 3.970142 6.087770 3.113908 2.546577 8.428307 8.616857 1.791143 0.000000 2.670954 6.687040 4.696480 4.682738 6.820196 2.176140 8.170019 1.102831 8.848643 3.970176 6.087278 2.546569 3.113911 8.616288 8.428020 1.791145 1.790123 0.000000 7.751708 3.394760 5.602675 7.479055 4.915782 9.208769 2.160749 10.041113 1.105135 6.944740 4.551151 9.482000 9.482422 2.551145 2.551166 11.101236 9.929222 9.928842 0.000000 6.687453 2.670950 4.696794 6.820539 4.682908 8.170369 2.176141 8.848938 1.102832 6.087762 3.970178 8.428089 8.616916 3.113911 2.546573 9.929112 8.776407 8.591510 1.791144 0.000000 6.687107 2.670933 4.696521 6.820238 4.682724 8.170120 2.176136 8.848752 1.102831 6.087312 3.970146 8.616257 8.428265 2.546577 3.113910 9.928963 8.591717 8.775843 1.791145 1.790123 0.000000 C6H10O5 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 0 152.06119999999999 AuxInfo=1/0/N:8,9,6,7,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.1,8.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s1s3s4;s2s3s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.9617086 0.4040093 0.3587808 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= 3741 NPrTT= 19176 LenC2= 3339 LenP2D= 11278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.82D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 126 126 126 126 126 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -609.669104441986 -609.334718187423 0.334386254562 -609.801671962699 -0.466953775276 -609.982357120951 -0.180685158252 -609.977089249098 0.005267871853 -610.029497163915 -0.052407914817 -610.031890375938 -0.002393212023 -610.031976080517 -0.000085704579 -610.031977863400 -0.000001782883 -610.031922764986 0.000055098415 -610.031922631645 0.000000133341 -610.031922844656 -0.000000213011 -610.031922869481 -0.000000024825 -610.031922871220 -0.000000001739 -610.031922871404 -0.000000000185 -610.031922871409 -0.000000000005 -610.031922871409 0.000000000000 -610.031922871 17 6.073973559159e+02 -2.665289056315e+03 8.306577858481e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387195. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.67D-15 1.52D-09 XBig12= 1.17D+02 5.76D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.67D-15 1.52D-09 XBig12= 1.44D+02 3.02D+00. 63 vectors produced by pass 2 Test12= 5.67D-15 1.52D-09 XBig12= 1.18D+00 1.86D-01. 63 vectors produced by pass 3 Test12= 5.67D-15 1.52D-09 XBig12= 6.85D-04 4.91D-03. 38 vectors produced by pass 4 Test12= 5.67D-15 1.52D-09 XBig12= 2.75D-08 2.93D-05. 8 vectors produced by pass 5 Test12= 5.67D-15 1.52D-09 XBig12= 4.81D-12 3.59D-07. 1 vectors produced by pass 6 Test12= 5.67D-15 1.52D-09 XBig12= 1.17D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 299 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.016 0.000 80.488 -0.002 -0.001 55.437 154.691 0.000 166.894 -0.001 -0.005 83.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT477.200S 2017-04-12T23:20:17.000+02:00 -18.83892 -18.82425 -18.82425 -18.78152 -18.78152 -10.08863 -10.08863 -9.97091 -9.97091 -9.90357 -9.90357 -1.07439 -1.03461 -0.97053 -0.96056 -0.95771 -0.72943 -0.71289 -0.64687 -0.58775 -0.55878 -0.51867 -0.49376 -0.46670 -0.44924 -0.44335 -0.42147 -0.41754 -0.39411 -0.38806 -0.37237 -0.36857 -0.35861 -0.35355 -0.33681 -0.32967 -0.32123 -0.32121 -0.29185 -0.27259 -0.27167 -0.25976 -0.24670 -0.06379 -0.02068 0.00226 0.04709 0.07726 0.07853 0.09815 0.09947 0.10833 0.12704 0.15377 0.15434 0.15447 0.15457 0.17791 0.17980 0.17997 0.18048 0.19795 0.19835 0.21717 0.21852 0.25352 0.25870 0.26311 0.26358 0.26906 0.28274 0.28629 0.29278 0.30502 0.31076 0.34498 0.36762 0.39401 0.41617 0.44082 0.45547 0.45853 0.51639 0.54751 0.58600 0.61981 0.63001 0.69478 0.69494 0.72249 0.76472 0.77531 0.79990 0.81197 0.81642 0.84375 0.84495 0.86054 0.87689 0.90867 0.91005 0.96686 0.98330 1.05514 1.05623 1.05660 1.06821 1.07082 1.07227 1.08918 1.10872 1.24343 1.26262 1.42280 1.59203 1.59889 1.61692 1.70326 1.70819 22.32057 22.33382 22.47102 22.48621 22.60689 22.60816 41.44936 41.48559 41.48590 41.49910 41.50268 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 O O O O O C C C C C C H H H H H H H H H H -0.232003 -0.232002 -0.252073 -0.200958 -0.200960 -0.241730 -0.241730 -0.666838 -0.666838 0.308175 0.308177 0.236115 0.236106 0.236114 0.236107 0.214565 0.236301 0.236303 0.214565 0.236301 0.236303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O O C C C C C C -0.232003 -0.232002 -0.252073 -0.200958 -0.200960 0.230491 0.230491 0.020331 0.020330 0.308175 0.308177 0.00000 -8.34509382e-06 7.76634999e-01 4.71116824e-05 1.24015848e+02 -2.23155212e-05 8.04875648e+01 -2.20876070e-03 -6.01261856e-04 5.54374043e+01 -42.5341 -0.0011 -0.0004 0.0001 3.6791 4.8863 5.5179 42.9245 44.9245 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 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 -42.5312 42.8833 44.8905 59.6435 77.5993 123.7276 163.3628 164.0730 233.6708 246.7867 248.4785 301.1259 333.7804 385.5614 423.9434 648.6248 683.8456 686.4338 690.4401 800.2840 801.8281 802.0332 840.5865 865.4513 988.6565 1024.6111 1043.6794 1071.8356 1115.3375 1116.5303 1136.6067 1136.7621 1187.6408 1254.5848 1254.6321 1357.0968 1358.9516 1404.2648 1404.5429 1462.0273 1462.0498 1472.8196 1473.0638 1486.0383 1486.2209 1636.2972 1699.4203 3000.9682 3001.0233 3013.1197 3013.2364 3075.4498 3075.4838 3097.9402 3098.0108 3115.0277 3115.0949 9.8240 4.8931 2.2167 2.2287 4.0043 2.5477 4.2631 3.4702 6.4135 1.2296 1.2944 5.0122 5.0398 3.8907 4.9263 9.1168 11.7802 8.1943 11.7865 4.1251 1.0992 1.1003 6.8657 5.0286 2.6933 2.3707 13.1092 4.8738 2.2908 2.2832 1.4558 1.4560 8.4386 1.1324 1.1318 1.3370 1.3524 1.2580 1.2612 1.0391 1.0391 1.0636 1.0631 1.0677 1.0670 11.5814 11.8491 1.0361 1.0361 1.0579 1.0580 1.1076 1.1076 1.0984 1.0984 1.1028 1.1028 0.0105 0.0053 0.0026 0.0047 0.0142 0.0230 0.0670 0.0550 0.2063 0.0441 0.0471 0.2678 0.3308 0.3408 0.5217 2.2598 3.2458 2.2749 3.3105 1.5566 0.4164 0.4170 2.8582 2.2191 1.5510 1.4664 8.4132 3.2989 1.6790 1.6770 1.1081 1.1085 7.0128 1.0502 1.0496 1.4508 1.4715 1.4616 1.4659 1.3086 1.3086 1.3594 1.3592 1.3892 1.3887 18.2699 20.1622 5.4975 5.4977 5.6589 5.6596 6.1722 6.1723 6.2110 6.2112 6.3048 6.3051 0.0000 0.4900 0.0000 5.8656 3.5743 0.0000 5.5892 3.0244 0.0024 0.0000 1.2967 0.5500 35.1997 0.8240 2.7345 4.5972 0.0000 0.4962 39.0893 53.7067 0.0000 7.8872 14.2882 5.5852 328.8240 0.0784 1457.4305 581.9922 11.4745 38.3022 12.3671 0.0003 49.9617 0.0165 0.0000 0.0617 5.6156 20.6194 31.2126 0.0000 25.3728 7.3069 2.3400 6.0403 27.7245 6.0203 480.1061 16.3282 15.8676 16.1144 19.9079 0.0370 16.1054 28.7351 21.6015 0.0463 76.1331 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.49 0.00 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