Gaussian 09 GINC-KIMIK2097 CBGUSER 000151474 EM64L-G09RevD.01 2-Sep-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:10,11,8,9,6,7,5,3,4,1,2/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s5s9;s6;s7;s8;s9;s10;s10;s10;s1;s2;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12806.inp" -scrdir="/scratch/" chk=000151474.chk nprocshared=8 mem=21GB #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 000151474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 1 1 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 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 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 6 19 7 20 8 22 9 23 11 7 8 12 9 13 10 14 11 15 16 17 18 21 1.4296 0.9723 1.4275 0.9725 1.4247 0.9726 1.4145 0.9725 1.2268 1.5446 1.541 1.097 1.5378 1.0974 1.5222 1.0948 1.5157 1.0949 1.0957 1.0943 1.0953 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 9 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 7 7 11 8 8 8 16 16 17 5 5 9 1 2 3 4 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 10 10 10 11 11 11 19 20 22 23 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 7 11 15 11 15 15 16 17 18 17 18 18 9 21 21 107.5329 107.4021 107.6379 107.9738 110.2056 107.8236 105.955 115.9412 108.5589 107.8821 109.2373 109.4387 106.7097 112.7518 108.8298 109.6899 111.4491 107.7914 106.8954 112.9869 109.4399 108.0399 111.1685 109.4066 108.6211 110.5961 111.2259 105.6505 110.1871 111.2937 111.6593 108.4205 106.2848 108.8181 124.1895 120.1898 115.6016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 22 22 22 23 23 23 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 3 6 6 6 14 14 14 4 4 7 7 15 15 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 7 7 7 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 8 12 6 9 13 6 10 14 7 11 15 2 9 13 2 9 13 2 9 13 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 16 17 18 16 17 18 16 17 18 5 21 5 21 5 21 -55.6284 176.9289 61.6272 55.4279 179.3129 -62.0675 -56.9453 67.5773 -176.4863 -53.967 68.4703 -176.6623 -62.388 175.7032 53.7635 60.4143 -61.4944 176.5659 -178.017 60.0742 -61.8655 67.355 -54.1969 -174.6242 -56.6913 -178.2431 61.3296 -178.62 59.8282 -60.5992 178.9004 57.1536 -59.9191 -59.3046 178.9486 61.876 62.1485 -59.5983 -176.671 59.3707 179.6782 -58.4997 -177.036 -56.7285 65.0935 -55.8127 64.4948 -173.6831 -2.4747 175.9283 120.3039 -61.293 -119.2359 59.1672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3894 LenP2D= 13668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.27D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00225 0.00347 0.00475 0.00514 0.00758 0.01156 0.01443 0.02872 0.03803 0.04126 0.04634 0.04846 0.05136 0.05390 0.05498 0.05733 0.05808 0.06093 0.06522 0.07258 0.07521 0.08000 0.08270 0.14450 0.15364 0.15983 0.16039 0.16090 0.16311 0.16457 0.16726 0.17301 0.18095 0.19033 0.19046 0.20610 0.22005 0.22731 0.23900 0.27259 0.28733 0.30336 0.31440 0.32505 0.33399 0.33693 0.33996 0.34121 0.34195 0.34300 0.34367 0.34491 0.39791 0.41218 0.42818 0.45484 0.48215 0.51495 0.52433 0.53173 0.59133 0.89182 RFO step: Lambda=-1.32192490D-07. 1 2 3 0.00133326 0.00000132 0.00000000 0.00000097 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.79796 1.86807 2.75389 1.90958 2.82172 1.88263 2.74155 1.89230 2.38076 2.93162 2.92619 2.09146 2.95243 2.10192 2.89586 2.08615 2.87979 2.10281 2.08444 2.08912 2.08629 2.09519 1.91827 1.89168 1.84287 1.86143 1.94297 1.80326 1.92767 1.97834 1.88108 1.93065 1.99744 1.87632 1.89942 1.92121 1.88988 1.87597 1.87531 1.93846 1.81655 1.97681 1.92107 1.92828 1.92955 1.93088 1.92326 1.92510 1.88170 1.87189 1.91857 1.92891 1.93176 1.89212 1.90368 1.88798 2.09760 2.14815 2.03734 -0.93797 -3.06697 1.15106 -0.04711 2.09266 -2.16367 -0.98877 1.18210 -3.02597 -2.19536 -0.05757 2.00947 -1.34361 2.82435 0.77819 0.68044 -1.43479 2.80224 2.82310 0.70788 -1.33828 0.92708 -1.22038 2.89453 -1.17802 2.95771 0.78943 2.99016 0.84270 -1.32558 3.11756 0.97640 -1.06227 -0.97945 -3.12062 1.12391 1.07533 -1.06584 -3.10450 0.92289 3.01079 -1.18119 3.03508 -1.16022 0.93100 -1.08376 1.00413 3.09535 0.05048 -3.07691 2.19086 -0.93652 -2.04757 1.10823 0.00004 0.00000 -0.00006 -0.00015 -0.00002 -0.00002 0.00004 0.00003 0.00006 0.00001 0.00002 -0.00002 0.00010 0.00000 -0.00001 -0.00002 -0.00001 -0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00008 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00010 -0.00001 -0.00005 -0.00012 0.00005 -0.00001 0.00022 0.00010 0.00010 0.00025 0.00013 -0.00004 0.00023 -0.00001 0.00002 -0.00006 -0.00009 -0.00019 0.00003 -0.00002 0.00004 -0.00001 -0.00003 0.00001 -0.00003 -0.00013 0.00002 0.00017 -0.00008 -0.00001 -0.00005 -0.00005 0.00001 0.00009 -0.00023 -0.00008 0.00023 -0.00002 0.00011 -0.00007 -0.00010 0.00003 0.00006 -0.00004 0.00001 -0.00008 -0.00009 -0.00051 0.00016 0.00053 -0.00002 0.00004 0.00006 0.00007 -0.00015 0.00000 -0.00001 -0.00020 0.00021 -0.00005 -0.00015 -0.00015 -0.00116 -0.00119 -0.00129 -0.00016 -0.00009 -0.00023 0.00198 0.00128 0.00183 0.00052 0.00046 0.00039 0.00074 0.00068 0.00061 0.00064 0.00057 0.00051 0.00017 0.00016 0.00014 0.00004 0.00003 0.00001 0.00015 0.00013 0.00012 -0.00009 0.00036 -0.00010 -0.00007 0.00038 -0.00008 0.00014 0.00059 0.00014 -0.00030 -0.00020 -0.00013 -0.00018 -0.00008 -0.00002 -0.00011 -0.00001 0.00005 -0.00053 0.00013 -0.00093 -0.00027 -0.00071 -0.00004 0.00008 0.00001 -0.00012 -0.00017 -0.00005 -0.00003 -0.00001 -0.00001 -0.00001 -0.00017 -0.00007 -0.00002 0.00025 -0.00001 -0.00005 0.00001 0.00005 -0.00005 0.00002 -0.00001 0.00001 0.00001 -0.00011 -0.00017 0.00019 0.00010 0.00005 -0.00018 0.00007 0.00000 0.00011 -0.00005 -0.00006 0.00015 -0.00026 0.00015 0.00003 0.00000 0.00000 0.00007 0.00018 -0.00020 0.00004 -0.00006 0.00015 0.00012 -0.00006 -0.00019 -0.00009 0.00007 -0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00003 0.00010 -0.00003 -0.00007 0.00153 0.00162 0.00174 -0.00189 -0.00163 -0.00169 -0.00061 -0.00081 -0.00074 0.00045 0.00039 0.00051 0.00166 0.00139 0.00129 0.00146 0.00120 0.00110 0.00148 0.00121 0.00111 0.00020 0.00024 0.00043 0.00026 0.00030 0.00049 0.00015 0.00020 0.00039 0.00039 0.00028 0.00036 0.00051 0.00039 0.00047 0.00062 0.00051 0.00059 -0.00026 -0.00026 -0.00023 -0.00035 -0.00035 -0.00032 -0.00049 -0.00049 -0.00045 0.00022 0.00025 0.00036 0.00038 0.00018 0.00021 -0.00001 0.00000 -0.00016 -0.00029 0.00000 -0.00003 0.00021 0.00008 0.00009 0.00007 0.00007 -0.00005 0.00048 -0.00002 -0.00003 -0.00006 -0.00004 -0.00024 0.00004 -0.00003 0.00005 0.00000 -0.00014 -0.00016 0.00016 -0.00003 0.00007 -0.00001 -0.00001 -0.00001 0.00006 -0.00010 -0.00006 0.00024 -0.00050 0.00007 0.00025 -0.00002 0.00011 0.00000 0.00009 -0.00016 0.00010 -0.00010 0.00015 0.00004 -0.00015 -0.00070 0.00007 0.00060 -0.00004 0.00002 0.00007 0.00009 -0.00018 0.00003 0.00009 -0.00024 0.00014 0.00149 0.00147 0.00160 -0.00305 -0.00282 -0.00297 -0.00077 -0.00090 -0.00097 0.00244 0.00167 0.00234 0.00218 0.00185 0.00169 0.00220 0.00188 0.00171 0.00211 0.00179 0.00162 0.00037 0.00040 0.00058 0.00030 0.00033 0.00051 0.00030 0.00033 0.00051 0.00030 0.00063 0.00026 0.00044 0.00077 0.00039 0.00077 0.00110 0.00072 -0.00056 -0.00046 -0.00036 -0.00053 -0.00044 -0.00034 -0.00060 -0.00051 -0.00040 -0.00031 0.00038 -0.00057 0.00012 -0.00052 0.00017 2.79795 1.86807 2.75372 1.90929 2.82172 1.88260 2.74175 1.89239 2.38085 2.93169 2.92625 2.09140 2.95291 2.10190 2.89583 2.08609 2.87975 2.10257 2.08448 2.08909 2.08634 2.09519 1.91813 1.89152 1.84303 1.86141 1.94304 1.80325 1.92766 1.97833 1.88114 1.93055 1.99738 1.87656 1.89893 1.92128 1.89013 1.87595 1.87542 1.93846 1.81664 1.97664 1.92117 1.92818 1.92971 1.93091 1.92312 1.92439 1.88177 1.87249 1.91853 1.92893 1.93184 1.89221 1.90350 1.88802 2.09768 2.14791 2.03749 -0.93649 -3.06550 1.15266 -0.05017 2.08984 -2.16665 -0.98954 1.18120 -3.02694 -2.19292 -0.05590 2.01181 -1.34144 2.82620 0.77988 0.68264 -1.43291 2.80395 2.82522 0.70966 -1.33666 0.92745 -1.21998 2.89510 -1.17772 2.95805 0.78994 2.99046 0.84303 -1.32507 3.11786 0.97703 -1.06201 -0.97902 -3.11985 1.12430 1.07609 -1.06474 -3.10377 0.92233 3.01032 -1.18155 3.03454 -1.16065 0.93066 -1.08436 1.00363 3.09494 0.05017 -3.07653 2.19029 -0.93641 -2.04809 1.10839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000025 0.005316 0.001333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.227902e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 6 19 7 20 8 22 9 23 11 7 8 12 9 13 10 14 11 15 16 17 18 21 1.4806 0.9885 1.4573 1.0105 1.4932 0.9962 1.4508 1.0014 1.2598 1.5513 1.5485 1.1068 1.5624 1.1123 1.5324 1.1039 1.5239 1.1128 1.103 1.1055 1.104 1.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 7 8 9 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 7 7 11 8 8 8 16 16 17 5 5 9 1 2 3 4 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 10 10 10 11 11 11 19 20 22 23 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 7 11 15 11 15 15 16 17 18 17 18 18 9 21 21 109.9089 108.385 105.5886 106.6523 111.3241 103.3191 110.4473 113.3505 107.7778 110.6179 114.445 107.5052 108.8289 110.0773 108.2821 107.4853 107.4475 111.0657 104.0807 113.2627 110.0693 110.4823 110.5553 110.6311 110.1949 110.3 107.8133 107.2511 109.9257 110.5182 110.6819 108.4107 109.0726 108.1735 120.1834 123.0801 116.7312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 19 20 20 20 22 22 22 23 23 23 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 3 6 6 6 14 14 14 4 4 7 7 15 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 6 6 6 7 7 7 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 7 8 12 6 9 13 6 10 14 7 11 15 2 9 13 2 9 13 2 9 13 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 16 17 18 16 17 18 16 17 18 5 21 5 21 5 -53.742 -175.7246 65.9508 -2.6994 119.9006 -123.9693 -56.6521 67.7295 -173.3754 -125.7849 -3.2987 115.1339 -76.9833 161.8231 44.5871 38.9863 -82.2073 160.5566 161.752 40.5583 -76.6777 53.1177 -69.9225 165.8441 -67.4953 169.4645 45.2312 171.3234 48.2833 -75.9501 178.6229 55.9434 -60.8634 -56.1186 -178.7981 64.3951 61.6117 -61.0679 -177.8746 52.8779 172.5053 -67.677 173.897 -66.4755 53.3422 -62.0948 57.5326 177.3504 2.8921 -176.2939 125.5272 -53.6588 -117.3172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.06119999999999 AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,1,2/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s5s9;s6;s7;s8;s9;s10;s10;s10;s1;s2;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.869452 0.000000 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-0.01529 0.29526 0.34030 -0.15880 -1.25123 -1.24505 -0.41127 0.18488 0.25828 -0.09428 0.63102 -0.40108 -0.22084 0.26342 -0.60843 0.21264 0.15037 0.19894 0.24030 0.31687 -0.05292 0.01232 -0.23005 -0.11969 -0.03348 0.09065 -0.32566 0.30874 -0.03938 -0.20561 -0.00865 -0.01090 0.01800 0.02707 0.00831 0.00960 -0.01138 0.00932 0.00520 0.00714 -0.01530 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 22 H 1S 2S 23 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 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|22 H 1S|2S|23 H 1S|2S 1.13227 0.85952 0.93970 0.91077 1.17508 1.25761 1.03579 0.43064 0.44893 0.24456 1.13227 0.85950 0.94121 0.91172 1.23816 1.02530 1.20515 0.41099 0.26488 0.41142 1.13227 0.85953 0.94366 0.89645 1.29396 1.02018 1.15619 0.46414 0.23465 0.40173 1.13228 0.85951 0.94465 0.90183 1.33206 1.08749 1.04990 0.49985 0.35872 0.24147 1.13254 0.85915 0.98156 0.84498 1.13934 1.23792 0.99550 0.24709 0.38238 0.34221 1.17437 0.81403 0.74137 0.54458 0.83583 0.87622 0.86374 0.00924 0.16202 0.14567 1.17441 0.81398 0.74278 0.59347 0.90536 0.77331 0.89010 0.04467 0.07084 0.16786 1.17438 0.81409 0.74644 0.51063 0.91680 0.79815 0.85982 0.09640 0.02743 0.12742 1.17431 0.81402 0.74707 0.53594 0.92094 0.76701 0.92030 0.06814 0.04585 0.17155 1.17420 0.81428 0.72757 0.68152 0.87709 0.92043 0.93611 0.15018 0.21875 0.21847 1.17462 0.81387 0.80133 0.46006 0.87985 0.90456 0.70923 0.05555 0.16572 0.15855 0.52063 0.26105 0.52435 0.25588 0.52329 0.22981 0.51302 0.19639 0.51174 0.24684 0.51408 0.28070 0.51184 0.25605 0.49672 0.15367 0.49347 0.16101 0.51399 0.27667 0.49611 0.17098 0.49529 0.16526 2.6306 0.9800 -3.9090 4.8125 -82.2876 -66.5849 -60.4219 -2.7066 -1.2250 -3.1574 -12.5228 3.1799 9.3429 -2.7066 -1.2250 -3.1574 51.7047 20.8878 -22.1686 8.4293 11.7017 4.9351 -21.8550 -3.8579 -6.5994 -7.2931 -2129.1302 -408.5513 -275.4831 4.4657 9.6327 28.1631 0.9372 -28.5552 -15.8925 -362.0956 -357.2034 -110.1241 9.8759 4.1452 7.8428 0 0 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:10,11,8,9,6,7,5,3,4,1,2/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s5s9;s6;s7;s8;s9;s10;s10;s10;s1;s2;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.176377 0.000000 2.665391 2.691708 0.000000 4.149363 3.721836 4.996679 0.000000 5.887743 4.046905 6.329790 2.682699 0.000000 1.480616 2.530115 2.452325 2.922990 4.814105 0.000000 2.503885 1.457295 3.053238 2.477369 3.531900 1.551347 0.000000 2.376204 2.917485 1.493189 3.895166 5.704953 1.548472 2.590116 0.000000 3.846807 2.436058 4.092725 1.450763 2.416621 2.551811 1.562360 3.302484 0.000000 2.981481 4.433796 2.494567 4.784303 6.956909 2.573021 3.952011 1.532422 4.548099 0.000000 5.013011 2.854371 5.146106 2.446431 1.259841 3.900437 2.532852 4.643319 1.523919 5.994805 0.000000 2.135897 3.426097 3.422296 2.395670 4.754185 1.106753 2.163341 2.197641 2.607236 2.753751 4.059350 0.000000 2.624898 2.099330 3.873029 2.718261 3.486460 2.174041 1.112289 3.505489 2.173116 4.737867 2.753742 2.592811 0.000000 3.345723 2.928554 2.061643 3.681036 5.298453 2.188527 2.736112 1.103941 2.954961 2.179660 4.221661 2.644858 3.806554 0.000000 4.226462 2.664760 3.828552 2.111288 3.092627 2.800363 2.177817 2.996185 1.112758 4.197495 2.136901 2.908953 3.081912 2.309695 0.000000 3.893831 4.982309 2.692784 5.667102 7.702713 3.518917 4.755248 2.171896 5.295879 1.103036 6.676069 3.802025 5.627624 2.531077 4.769316 0.000000 3.535287 4.973230 3.450987 4.462117 6.853029 2.885886 4.243489 2.181301 4.522769 1.105515 6.027957 2.632591 5.003194 2.512062 4.151782 1.791398 0.000000 2.627982 4.821045 2.821702 5.275287 7.496744 2.785092 4.285350 2.182248 5.128758 1.104019 6.566022 2.974834 4.870188 3.098395 4.975737 1.797610 1.789516 0.000000 0.988541 3.466280 3.554705 4.139529 5.728004 2.041142 2.652260 3.264018 3.986299 3.892986 4.998632 2.451693 2.345086 4.139761 4.594416 4.852067 4.312292 3.489777 0.000000 2.939547 1.010504 1.766741 4.310170 4.975319 2.460730 2.018352 2.378841 3.099755 3.842656 3.757293 3.498018 2.777443 2.522231 3.073596 4.254325 4.551446 4.216602 3.470982 0.000000 5.290163 2.550487 5.028300 3.453614 2.083571 4.287930 2.825868 4.836143 2.252020 6.298596 1.108726 4.692519 3.113387 4.386740 2.589511 6.864849 6.495758 6.880866 5.339087 3.450845 0.000000 2.176011 3.071692 0.996244 5.366179 6.777180 2.548724 3.307992 2.005400 4.584104 2.696240 5.642889 3.530012 3.893510 2.868360 4.518432 3.017836 3.713337 2.612225 3.042370 2.217534 5.561660 0.000000 4.985714 4.282483 5.882682 1.001364 2.068006 3.842976 3.151005 4.858288 1.984956 5.785102 2.323053 3.348018 3.173923 4.590137 2.713749 6.657075 5.442620 6.265452 4.847369 5.006930 3.427910 6.251381 0.000000 1.9744396 0.5941456 0.5487868 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3878 LenP2D= 13588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.45D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -610.875933139315 -610.969823998391 -0.093890859076 -611.099219137901 -0.129395139511 -610.640784678247 0.458434459654 -611.107048405731 -0.466263727484 -611.155368588025 -0.048320182294 -611.155837220540 -0.000468632515 -611.155930823654 -0.000093603114 -611.155934158711 -0.000003335057 -611.155888688274 0.000045470437 -611.155888958288 -0.000000270014 -611.155888884111 0.000000074177 -611.155889021275 -0.000000137164 -611.155889032611 -0.000000011336 -611.155889032748 -0.000000000136 -611.155889032763 -0.000000000015 -611.155889032771 -0.000000000009 -611.155889033 17 6.092722813409e+02 -2.816659707692e+03 9.053310832055e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 2818572288 MDV= 2777587414 LenX= 2777587414 LenY= 2777569017 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03495362e+00 3.85545307e-01 -1.53791370e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.019830871 0.026302733 0.000595625 -0.021189992 0.016191789 0.016703020 -0.004755840 0.011310681 0.028687865 0.014047449 -0.027345625 0.003192430 -0.031839306 -0.016217254 -0.016911934 -0.010323723 -0.031221690 0.004461789 0.015568481 -0.005161552 0.009136189 0.002291423 -0.007850317 -0.008811606 -0.006174334 0.015692629 0.002411385 0.004853108 -0.008303179 -0.004449016 0.016456393 0.023592417 0.017143739 -0.006226786 -0.011996819 0.002682681 -0.007481725 -0.007558515 -0.016027643 -0.006040776 -0.000914397 0.002944809 0.006751826 -0.002301810 0.003885673 -0.000851525 -0.001698558 0.005908214 0.001910014 -0.006888046 -0.004562202 0.001002581 0.003567021 -0.006462268 -0.002238069 0.004046904 -0.017748417 0.012976912 0.010234662 -0.005122186 0.004601237 0.007205134 0.004123739 0.008013733 0.012110763 -0.007246883 -0.011181953 -0.002796970 -0.014535003 0.031839306 0.012545870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.196614427305 -611.196632054794 -0.000017627489 -611.196631449819 0.000000604975 -611.196632431650 -0.000000981832 -611.196632433013 -0.000000001362 -611.196632460499 -0.000000027487 -611.196632460957 -0.000000000457 -611.196632460982 -0.000000000025 -611.196632460977 0.000000000005 -611.196632461 9 6.084680441787e+02 -2.798566904264e+03 8.968083015189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 2818572288 MDV= 2777587414 LenX= 2777587414 LenY= 2777569017 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= 9045 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 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 -18.794474 -18.787890 -18.784361 -18.773645 -18.754905 -10.004499 -9.974646 -9.974494 -9.974424 -9.972471 -9.898418 -0.989976 -0.969680 -0.941941 -0.938660 -0.923943 -0.731898 -0.700457 -0.651388 -0.591146 -0.554715 -0.538853 -0.495267 -0.468365 -0.466204 -0.455179 -0.432328 -0.421188 -0.409025 -0.399088 -0.384952 -0.372732 -0.349348 -0.342834 -0.335022 -0.317034 -0.311083 -0.308266 -0.291451 -0.254740 -0.249994 -0.238416 -0.228432 -0.221343 -0.098135 0.005973 0.037896 0.056739 0.071894 0.083805 0.086815 0.096720 0.108310 0.119917 0.127995 0.143794 0.151997 0.158134 0.163892 0.176804 0.178944 0.181552 0.197742 0.222994 0.230546 0.240738 0.268781 0.272468 0.287133 0.303432 0.307413 0.342367 0.352935 0.354393 0.366021 0.380007 0.395802 0.407674 0.421457 0.433138 0.459819 0.471187 0.482431 0.536269 0.564114 0.607289 0.621622 0.633798 0.657569 0.682583 0.689167 0.739916 0.763855 0.804556 0.806565 0.815795 0.827397 0.839487 0.855745 0.879598 0.899570 0.926380 0.953122 0.962660 0.990538 1.004962 1.026915 1.053077 1.064358 1.085450 1.092504 1.112360 1.142477 1.185436 1.217189 1.237425 1.319531 1.390101 1.566717 1.616832 1.692885 1.704138 1.764186 22.368735 22.461386 22.538151 22.602815 22.615487 22.632919 41.461002 41.480794 41.493346 41.518763 41.539795 29.117727 29.118453 29.118399 29.118275 29.118034 15.955199 15.959680 15.959593 15.956975 15.958569 15.955871 2.552614 2.352923 2.634159 2.649823 2.596953 1.744738 1.701665 1.605708 1.576798 1.626671 1.638330 1.549981 1.519073 1.622386 1.291088 1.630901 1.589931 1.500642 1.662133 1.651475 1.708063 1.816082 1.346196 1.523568 2.096553 1.912334 2.217214 2.227744 2.237164 2.302273 2.285717 2.289297 2.237049 2.041052 1.734580 1.919186 1.720771 1.806775 1.385752 1.344883 1.665986 1.619862 1.745968 1.389711 1.507623 1.637953 1.409964 1.481433 1.658252 1.386950 1.881829 1.578732 1.783431 1.854772 2.082632 1.767190 2.032798 1.620710 2.055302 1.782305 1.596238 1.591421 1.923026 1.625958 2.279542 2.147216 2.280211 1.855463 1.938548 2.222526 2.338710 2.918369 1.989267 1.978741 2.432043 2.475799 2.561137 2.382287 2.414734 2.667092 2.553048 2.631583 2.726962 2.753254 2.823456 2.952945 2.777544 3.097856 3.020286 2.724921 2.829934 2.908157 2.898694 2.845663 2.733119 2.763947 2.888685 2.792892 2.988506 2.652755 2.767060 2.709768 2.786971 2.760690 2.828849 3.173924 2.996240 4.936356 4.917396 4.820693 4.996674 5.092060 57.415777 57.413527 57.400054 57.400052 57.379151 57.377389 105.850034 105.848926 105.849720 105.845531 105.846004 6.084680441787D+02 PT2430.900S Sat Sep 2 17:40:21 2017 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 O O O O O C C C C C C H H H H H H H H H H H H -0.434863 -0.400614 -0.402755 -0.407767 -0.162675 -0.167049 -0.176795 -0.071547 -0.165133 -0.718606 -0.123340 0.218318 0.219776 0.246894 0.290590 0.241420 0.205219 0.232111 0.349610 0.345516 0.209333 0.332908 0.339449 0.00000 -10.00450 -9.97465 -9.97449 -9.97442 -9.97247 -9.89842 -0.98998 -0.96968 -0.94194 -0.93866 -0.92394 -0.73190 -0.70046 -0.65139 -0.59115 -0.55472 -0.53885 -0.49527 -0.46836 -0.46620 -0.45518 -0.43233 -0.42119 -0.40903 -0.39909 -0.38495 -0.37273 -0.34935 -0.34283 -0.33502 -0.31703 -0.31108 -0.30827 -0.29145 -0.25474 -0.24999 -0.23842 -0.22843 -0.22134 -0.09814 0.00597 0.03790 0.05674 0.07189 0.08380 0.08681 0.09672 0.10831 0.11992 0.12800 0.14379 0.15200 0.15813 0.16389 0.17680 0.17894 0.18155 0.19774 0.22299 0.23055 0.24074 0.26878 0.27247 0.28713 0.30343 0.30741 0.34237 0.35294 0.35439 0.36602 0.38001 0.39580 0.40767 0.42146 0.43314 0.45982 0.47119 0.48243 0.53627 0.56411 0.60729 0.62162 0.63380 0.65757 0.68258 0.68917 0.73992 0.76385 0.80456 0.80656 0.81579 0.82740 0.83949 0.85574 0.87960 0.89957 0.92638 0.95312 0.96266 0.99054 1.00496 1.02691 1.05308 1.06436 1.08545 1.09250 1.11236 1.14248 1.18544 1.21719 1.23742 1.31953 1.39010 1.56672 1.61683 1.69288 1.70414 1.76419 22.36874 22.46139 22.53815 22.60282 22.61549 22.63292 41.46100 41.48079 41.49335 41.51876 41.53980 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 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 -18.79447 -18.78789 -18.78436 -18.77364 -18.75490 -10.00450 -9.97465 -9.97449 -9.97442 -9.97247 -9.89842 -0.98998 -0.96968 -0.94194 -0.93866 -0.92394 -0.73190 -0.70046 -0.65139 -0.59115 -0.55472 -0.53885 -0.49527 -0.46836 -0.46620 -0.45518 -0.43233 -0.42119 -0.40903 -0.39909 -0.38495 -0.37273 -0.34935 -0.34283 -0.33502 -0.31703 -0.31108 -0.30827 -0.29145 -0.25474 -0.24999 -0.23842 -0.22843 -0.22134 -0.09814 0.00597 0.03790 0.05674 0.07189 0.08380 0.08681 0.09672 0.10831 0.11992 0.12800 0.14379 0.15200 0.15813 0.16389 0.17680 0.17894 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2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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|22 H 1S|2S|23 H 1S|2S 1.13231 0.85953 0.93825 0.92152 1.15774 1.26010 1.02753 0.44584 0.47063 0.26732 1.13229 0.85953 0.93760 0.91875 1.15043 1.12169 1.18064 0.37060 0.39355 0.41365 1.13235 0.85950 0.94234 0.92324 1.24333 1.02683 1.16727 0.45547 0.30741 0.40517 1.13232 0.85950 0.94205 0.91507 1.10321 1.12740 1.21577 0.34735 0.39044 0.43620 1.13258 0.85913 0.98022 0.86856 1.15432 1.18592 1.01310 0.29145 0.38440 0.34790 1.17444 0.81404 0.73955 0.58463 0.83150 0.90132 0.81521 0.00320 0.17634 0.09282 1.17448 0.81400 0.74188 0.57306 0.88490 0.78064 0.87062 0.04767 0.06260 0.13487 1.17448 0.81404 0.74519 0.54162 0.89927 0.72048 0.91375 0.11324 0.02151 0.13040 1.17441 0.81405 0.74935 0.53832 0.91123 0.78434 0.87334 0.06538 0.06700 0.16254 1.17422 0.81431 0.72510 0.69638 0.88269 0.90002 0.93986 0.16350 0.18296 0.22882 1.17469 0.81392 0.80468 0.47010 0.86647 0.87956 0.71466 0.05563 0.16091 0.14259 0.50953 0.23517 0.51453 0.27425 0.51800 0.24790 0.50709 0.27002 0.50792 0.25125 0.50734 0.27597 0.50703 0.25293 0.48328 0.16202 0.45384 0.17131 0.50522 0.25595 0.47156 0.15397 0.46704 0.16482 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 O O O O O C C C C C C H H H H H H H H H H H H -0.480766 -0.478743 -0.462907 -0.469311 -0.217579 -0.133036 -0.084717 -0.073977 -0.139950 -0.707872 -0.083200 0.255303 0.211214 0.234096 0.222884 0.240823 0.216697 0.240043 0.354705 0.374858 0.238824 0.374469 0.368143 0.00000 8.75528245e-01 -2.82331439e-01 -3.42508598e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2254 -0.7176 -0.8706 2.4950 -75.1379 -70.3471 -61.6002 -1.7051 -3.3633 -4.4438 -6.1095 -1.3187 7.4282 -1.7051 -3.3633 -4.4438 32.1652 -3.9352 1.5535 -2.6334 -0.2905 12.4679 -14.2935 0.4512 4.3850 -7.3266 -2124.2535 -458.1018 -257.1918 -33.0600 -64.1044 -7.5592 -17.8349 -60.8658 -41.6858 -354.6103 -370.7718 -122.9012 -9.0641 -14.7912 -12.1402 0 -611.1966325 4.128E-9 4.604E-5 -4.542244,-0.9804448,5.5226888,-1.2676659,-2.5005191,-3.3038552 C01 [X(C6H12O5)] 0.8755282 -0.2823314 -0.3425086 @ 0.000054243 0.000019157 -0.000020847 0.000139529 -0.000033311 0.000010192 -0.000021378 -0.000012796 -0.000037100 0.000021853 -0.000040706 0.000000201 -0.000055506 -0.000007906 -0.000018961 -0.000060745 -0.000058279 -0.000009933 0.000057632 0.000126357 -0.000002106 0.000012637 0.000020623 0.000071917 -0.000063422 -0.000098820 0.000143568 -0.000051384 -0.000024077 -0.000021949 0.000093976 0.000027909 0.000018369 0.000027993 0.000020070 -0.000009027 -0.000020186 0.000020209 0.000013219 0.000013836 -0.000000654 -0.000012042 0.000008350 0.000015494 -0.000053404 0.000019246 0.000016583 0.000002016 -0.000001573 0.000008972 0.000007994 0.000018671 0.000002673 -0.000001668 -0.000013709 -0.000011829 0.000007984 -0.000141113 -0.000007640 -0.000065554 -0.000015263 0.000012271 -0.000019876 0.000002293 0.000002216 0.000019288 -0.000025980 0.000003480 -0.000022281 152.06119999999999 AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,1,2/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s5s9;s6;s7;s8;s9;s10;s10;s10;s1;s2;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000151474 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,1,2/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s5s9;s6;s7;s8;s9;s10;s10;s10;s1;s2;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32099.inp" -scrdir="/scratch/" chk=000151474-Freq.chk nprocshared=8 mem=21GB #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 000151474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 1 1 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 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 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 (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| 0.000219 0.000066 0.042508 0.014580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.872810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 682.0939565419 134 312 134 44 44 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 23 23 23 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 0 152.06119999999999 AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,1,2/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s5s9;s6;s7;s8;s9;s10;s10;s10;s1;s2;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.176377 0.000000 2.665392 2.691708 0.000000 4.149363 3.721835 4.996678 0.000000 5.887743 4.046904 6.329790 2.682699 0.000000 1.480616 2.530116 2.452325 2.922990 4.814105 0.000000 2.503886 1.457295 3.053237 2.477368 3.531900 1.551347 0.000000 2.376204 2.917485 1.493189 3.895167 5.704953 1.548473 2.590116 0.000000 3.846807 2.436057 4.092724 1.450763 2.416621 2.551811 1.562360 3.302483 0.000000 2.981480 4.433795 2.494566 4.784303 6.956909 2.573020 3.952011 1.532421 4.548098 0.000000 5.013011 2.854370 5.146106 2.446430 1.259842 3.900437 2.532852 4.643319 1.523919 5.994804 0.000000 2.135897 3.426097 3.422295 2.395670 4.754185 1.106753 2.163341 2.197641 2.607235 2.753750 4.059350 0.000000 2.624897 2.099329 3.873029 2.718261 3.486460 2.174041 1.112289 3.505489 2.173117 4.737866 2.753742 2.592811 0.000000 3.345724 2.928555 2.061643 3.681037 5.298454 2.188528 2.736113 1.103941 2.954961 2.179660 4.221661 2.644859 3.806555 0.000000 4.226462 2.664760 3.828551 2.111289 3.092628 2.800363 2.177817 2.996184 1.112757 4.197494 2.136901 2.908953 3.081912 2.309695 0.000000 3.893831 4.982308 2.692783 5.667102 7.702713 3.518917 4.755248 2.171895 5.295878 1.103036 6.676068 3.802024 5.627624 2.531077 4.769315 0.000000 3.535286 4.973229 3.450987 4.462117 6.853029 2.885885 4.243489 2.181301 4.522768 1.105516 6.027957 2.632591 5.003193 2.512062 4.151782 1.791398 0.000000 2.627981 4.821045 2.821702 5.275287 7.496743 2.785092 4.285349 2.182248 5.128757 1.104019 6.566021 2.974834 4.870188 3.098395 4.975736 1.797609 1.789515 0.000000 0.988541 3.466280 3.554705 4.139530 5.728005 2.041142 2.652261 3.264018 3.986299 3.892986 4.998632 2.451694 2.345086 4.139762 4.594416 4.852067 4.312292 3.489777 0.000000 2.939548 1.010504 1.766741 4.310170 4.975319 2.460731 2.018353 2.378842 3.099755 3.842656 3.757292 3.498019 2.777443 2.522232 3.073596 4.254325 4.551446 4.216602 3.470982 0.000000 5.290162 2.550486 5.028299 3.453613 2.083572 4.287930 2.825868 4.836143 2.252020 6.298595 1.108726 4.692519 3.113387 4.386740 2.589511 6.864848 6.495758 6.880866 5.339087 3.450844 0.000000 2.176011 3.071693 0.996244 5.366180 6.777180 2.548725 3.307992 2.005400 4.584104 2.696240 5.642889 3.530013 3.893510 2.868360 4.518432 3.017835 3.713337 2.612225 3.042371 2.217535 5.561660 0.000000 4.985714 4.282482 5.882682 1.001364 2.068006 3.842976 3.151004 4.858288 1.984956 5.785102 2.323053 3.348018 3.173923 4.590138 2.713749 6.657075 5.442620 6.265452 4.847369 5.006930 3.427910 6.251381 0.000000 C6H12O5 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 0 152.06119999999999 AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,1,2/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s5s9;s6;s7;s8;s9;s10;s10;s10;s1;s2;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9744400 0.5941456 0.5487869 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= 4095 NPrTT= 20770 LenC2= 3878 LenP2D= 13588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.45D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -610.952599767350 -611.032632545466 -0.080032778116 -611.129750981534 -0.097118436068 -610.513405488574 0.616345492960 -611.127119000066 -0.613713511492 -611.196233092670 -0.069114092604 -611.196454132926 -0.000221040256 -611.196622480224 -0.000168347299 -611.196630615340 -0.000008135116 -611.196582151199 0.000048464141 -611.196582057778 0.000000093422 -611.196582308703 -0.000000250926 -611.196582353119 -0.000000044416 -611.196582374878 -0.000000021759 -611.196582375267 -0.000000000389 -611.196582375295 -0.000000000028 -611.196582375287 0.000000000007 -611.196582375 17 6.084681884974e+02 -2.798566979053e+03 8.968082516387e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215219. IVT= 74564 IEndB= 74564 NGot= 2818572288 MDV= 2777587190 LenX= 2777587190 LenY= 2777568793 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 1.21D+02 4.81D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 5.37D+01 2.54D+00. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 8.50D-02 3.24D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 2.77D-05 4.66D-04. 39 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 2.67D-09 8.81D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 5.09D-13 8.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 318 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.334 -0.019 75.821 1.327 -1.898 67.919 159.885 -10.875 129.104 4.165 -8.460 110.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT555.500S Sat Sep 2 17:41:46 2017 -18.79447 -18.78789 -18.78435 -18.77365 -18.75492 -10.00450 -9.97464 -9.97450 -9.97442 -9.97248 -9.89841 -0.98998 -0.96968 -0.94194 -0.93866 -0.92395 -0.73190 -0.70046 -0.65139 -0.59115 -0.55472 -0.53886 -0.49527 -0.46836 -0.46621 -0.45518 -0.43233 -0.42119 -0.40902 -0.39909 -0.38495 -0.37273 -0.34934 -0.34283 -0.33502 -0.31704 -0.31108 -0.30827 -0.29145 -0.25474 -0.25000 -0.23842 -0.22843 -0.22135 -0.09813 0.00597 0.03789 0.05674 0.07190 0.08379 0.08681 0.09672 0.10831 0.11992 0.12799 0.14379 0.15200 0.15814 0.16389 0.17681 0.17894 0.18155 0.19774 0.22299 0.23054 0.24073 0.26878 0.27246 0.28714 0.30343 0.30740 0.34238 0.35293 0.35440 0.36603 0.38000 0.39579 0.40767 0.42145 0.43312 0.45981 0.47118 0.48243 0.53626 0.56411 0.60728 0.62162 0.63379 0.65758 0.68259 0.68917 0.73991 0.76386 0.80455 0.80656 0.81579 0.82740 0.83949 0.85575 0.87959 0.89958 0.92638 0.95313 0.96266 0.99054 1.00497 1.02692 1.05308 1.06436 1.08544 1.09251 1.11237 1.14247 1.18543 1.21719 1.23743 1.31953 1.39011 1.56672 1.61684 1.69289 1.70414 1.76417 22.36874 22.46139 22.53815 22.60282 22.61548 22.63292 41.46100 41.48080 41.49335 41.51876 41.53978 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 O O O O O C C C C C C H H H H H H H H H H H H -0.480762 -0.478748 -0.462905 -0.469290 -0.217593 -0.132981 -0.084721 -0.074108 -0.139976 -0.707701 -0.083175 0.255374 0.211162 0.234107 0.222873 0.240790 0.216653 0.240010 0.354697 0.374865 0.238825 0.374461 0.368143 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 -0.126064 -0.103883 -0.088444 -0.101147 -0.217593 0.122393 0.126441 0.159999 0.082897 -0.010248 0.155649 0.00000 -8.34006174e-01 -4.33653845e-01 2.82238687e-01 1.03333839e+02 -1.88825389e-02 7.58211657e+01 1.32749799e+00 -1.89793085e+00 6.79190545e+01 -14.8635 -10.7567 -7.4504 -0.0010 -0.0008 -0.0007 35.6008 64.0308 92.5723 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 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 35.4146 64.0149 92.5692 129.6161 166.1223 197.5173 231.2516 234.6912 266.4170 274.7450 290.6935 322.9434 330.9487 407.8157 422.2333 455.2668 499.2330 520.7531 597.0305 695.2766 733.8792 786.0129 802.2818 831.0776 855.8769 930.0416 950.0468 968.5533 1022.6474 1045.2860 1061.9986 1084.4542 1102.8565 1107.4400 1154.7427 1209.4515 1246.2478 1254.7689 1273.4686 1306.0708 1311.9522 1319.4681 1345.0572 1366.5728 1369.8894 1381.3845 1392.7401 1445.8974 1467.3350 1478.2389 1605.6224 2940.7684 2958.2342 2991.2096 3016.8223 3025.2507 3048.4072 3088.9594 3105.6035 3193.5121 3391.1218 3500.4874 3595.8623 5.1536 7.2927 3.9212 4.8151 4.3696 3.6252 1.3095 1.2363 2.3829 3.4686 4.3378 4.7933 4.9015 3.0909 3.6283 2.8991 1.2924 1.2480 3.2678 3.2913 4.6871 1.8338 1.8202 2.4696 3.1355 2.2346 2.7949 2.2715 1.8947 3.5576 3.0064 2.4779 2.3595 1.7895 1.2373 1.4031 1.2288 1.3573 1.3502 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