Gaussian 09 GINC-KIMIK2033 CBGUSER 000138276 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:11,13,9,10,6,8,5,4,7,12,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:25OOO1C3C3C3C3CC3C3CC3CHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s4;s4;s7s9;s5;s2s3s8;s1;s6;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7083.inp" -scrdir="/scratch/" chk=000138276.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 5 5 6 7 8 8 8 9 9 10 11 11 11 13 13 13 7 13 12 25 12 6 8 9 6 7 11 14 10 12 15 16 10 17 18 19 20 21 22 23 24 1.3809 1.4475 1.3781 0.994 1.2075 1.4074 1.5042 1.3978 1.3934 1.4221 1.4912 1.0898 1.3967 1.5017 1.1157 1.1151 1.3991 1.0932 1.0856 1.097 1.1 1.1023 1.0936 1.0939 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 12 6 6 8 6 6 7 4 4 5 1 1 5 4 4 4 12 12 15 4 4 10 7 7 9 5 5 5 19 19 20 2 2 3 1 1 1 22 22 23 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 25 8 9 9 7 11 11 5 14 14 5 10 10 12 15 16 15 16 16 10 17 17 9 18 18 19 20 21 20 21 21 3 8 8 22 23 24 23 24 24 117.6791 112.9039 119.6421 120.0062 120.3433 118.0063 121.4094 120.5808 120.8955 119.8013 119.3031 113.2187 125.1237 121.6576 111.6089 109.6797 111.2262 108.7348 109.9276 105.4522 120.4043 120.0023 119.5864 119.0291 121.5255 119.445 112.2422 110.8427 111.6145 107.7602 107.3555 106.7651 119.679 109.6142 130.6876 110.4337 110.3706 101.7022 111.9491 111.0017 110.9403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 25 25 8 8 9 9 6 6 6 9 9 9 6 6 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 1 1 5 5 4 4 15 15 16 16 4 4 17 17 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 7 13 13 13 12 12 6 6 6 6 8 8 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 10 10 10 10 5 10 22 23 24 3 8 5 14 5 14 12 15 16 12 15 16 10 17 10 17 4 14 4 14 1 10 1 10 19 20 21 19 20 21 9 18 9 18 2 3 2 3 2 3 7 18 7 18 -179.1643 0.8705 61.863 -62.4582 179.7513 1.5639 -179.8595 -178.5415 1.5877 0.4054 -179.4655 -126.2768 113.1548 -3.1067 54.78 -65.7884 177.95 -0.2787 178.7563 178.6607 -2.3043 -0.261 179.6104 -179.5846 0.2868 -179.9709 -0.0043 -0.6414 179.3251 -38.8882 81.6642 -159.4649 141.8054 -97.6421 21.2288 -179.9119 0.3388 0.1257 -179.6236 121.2477 -60.3832 -117.6325 60.7365 -2.6578 175.7112 0.0171 179.7717 -179.0219 0.7327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4859 LenP2D= 16688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.24D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00090 0.00138 0.00944 0.01509 0.01579 0.01768 0.01942 0.01980 0.01996 0.02061 0.02095 0.02113 0.02127 0.02151 0.04565 0.05336 0.06216 0.07035 0.07379 0.09737 0.10064 0.10594 0.12897 0.14825 0.15100 0.15928 0.15996 0.16018 0.16055 0.16087 0.16143 0.16254 0.16870 0.20770 0.22031 0.22557 0.23448 0.24402 0.24830 0.25240 0.25413 0.28141 0.31570 0.32012 0.32079 0.32445 0.33069 0.33413 0.33803 0.33943 0.34041 0.34220 0.34384 0.34454 0.34784 0.35162 0.35989 0.37820 0.40219 0.41622 0.43321 0.44135 0.45810 0.47226 0.48309 0.49011 0.53000 0.88601 RFO step: Lambda=-8.92783133D-09. 1 2 0.00085800 0.00000045 0.00000034 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.65914 2.76693 2.65288 1.88247 2.36269 2.68057 2.89184 2.66997 2.66691 2.69582 2.86134 2.07330 2.67391 2.87580 2.08592 2.08128 2.66881 2.07107 2.06732 2.08489 2.08902 2.08948 2.09299 2.09288 2.07868 2.05218 1.90582 2.10524 2.07131 2.10652 2.05514 2.13146 2.09659 2.13365 2.08123 2.06829 2.00577 2.16565 2.11177 1.93318 1.92614 1.92848 1.87001 1.90318 1.90161 2.10482 2.09078 2.08753 2.08966 2.11100 2.08253 1.93804 1.93851 1.93995 1.89597 1.89548 1.85317 2.13043 1.94317 2.20937 1.94358 1.94327 1.83521 1.91117 1.91447 1.91481 3.13593 -0.00562 1.07326 -1.06518 -3.13768 0.03586 -3.08485 3.13231 -0.00422 0.00744 -3.12908 -1.80969 2.40554 0.30123 1.31484 -0.75312 -2.85743 -0.00688 3.12369 -3.13173 -0.00116 -0.00271 3.13385 3.13807 -0.00855 3.13899 -0.00264 -0.00181 3.13974 0.01660 2.12841 -2.09558 -3.12583 -1.01401 1.04518 -3.13851 0.00320 0.00312 -3.13834 1.68302 -1.43653 -2.49846 0.66518 -0.44281 2.72082 0.00175 -3.13996 -3.12884 0.01263 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00016 0.00002 -0.00006 -0.00004 0.00002 0.00002 0.00003 -0.00004 0.00003 -0.00001 0.00002 -0.00007 -0.00001 0.00001 -0.00004 0.00000 -0.00002 -0.00003 0.00002 -0.00004 -0.00002 -0.00002 -0.00001 0.00003 -0.00013 0.00003 0.00000 -0.00004 0.00002 -0.00004 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00011 0.00006 0.00001 0.00006 -0.00005 0.00004 0.00002 -0.00005 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00008 0.00002 -0.00003 0.00011 0.00001 -0.00007 -0.00007 0.00014 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00056 -0.00060 0.00078 0.00076 0.00075 0.00010 0.00009 -0.00007 -0.00012 -0.00006 -0.00010 0.00070 0.00065 0.00056 0.00068 0.00064 0.00055 0.00003 0.00009 0.00004 0.00011 0.00002 0.00006 0.00008 0.00012 0.00001 0.00005 -0.00005 -0.00001 -0.00069 -0.00080 -0.00083 -0.00063 -0.00074 -0.00077 -0.00003 -0.00012 -0.00008 -0.00017 -0.00069 -0.00070 -0.00064 -0.00066 -0.00060 -0.00061 0.00004 0.00012 -0.00003 0.00006 0.00003 -0.00003 -0.00005 -0.00001 0.00004 -0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00007 -0.00004 -0.00005 0.00001 0.00004 -0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00001 -0.00019 -0.00033 0.00024 0.00026 0.00024 -0.00002 0.00000 0.00005 0.00018 -0.00004 0.00009 -0.00143 -0.00146 -0.00136 -0.00134 -0.00137 -0.00127 0.00005 -0.00001 -0.00004 -0.00010 0.00000 -0.00013 -0.00001 -0.00014 -0.00010 0.00003 -0.00009 0.00004 -0.00025 -0.00022 -0.00020 -0.00026 -0.00023 -0.00021 0.00011 0.00011 -0.00003 -0.00003 -0.00035 -0.00034 -0.00035 -0.00034 -0.00036 -0.00035 -0.00001 -0.00001 0.00005 0.00005 0.00007 0.00002 0.00011 0.00001 -0.00002 -0.00006 0.00006 0.00004 0.00005 -0.00005 0.00003 -0.00002 0.00001 -0.00010 -0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00009 0.00003 0.00002 -0.00005 0.00000 -0.00005 0.00004 -0.00002 0.00006 -0.00003 0.00002 -0.00005 0.00002 -0.00004 0.00002 -0.00004 0.00007 -0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00002 -0.00001 0.00004 -0.00002 -0.00005 0.00001 -0.00003 0.00007 0.00001 -0.00007 -0.00005 0.00012 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00075 -0.00093 0.00101 0.00102 0.00100 0.00008 0.00008 -0.00002 0.00006 -0.00010 -0.00001 -0.00073 -0.00081 -0.00079 -0.00065 -0.00073 -0.00072 0.00007 0.00008 0.00000 0.00000 0.00002 -0.00006 0.00007 -0.00001 -0.00009 0.00008 -0.00013 0.00004 -0.00094 -0.00102 -0.00102 -0.00089 -0.00097 -0.00098 0.00008 -0.00001 -0.00011 -0.00020 -0.00104 -0.00104 -0.00100 -0.00099 -0.00096 -0.00095 0.00003 0.00012 0.00002 0.00011 2.65921 2.76695 2.65299 1.88248 2.36267 2.68051 2.89190 2.67001 2.66696 2.69578 2.86136 2.07329 2.67392 2.87569 2.08591 2.08129 2.66877 2.07107 2.06732 2.08487 2.08903 2.08945 2.09298 2.09286 2.07868 2.05218 1.90573 2.10527 2.07132 2.10647 2.05514 2.13141 2.09663 2.13363 2.08129 2.06826 2.00579 2.16560 2.11179 1.93314 1.92615 1.92844 1.87008 1.90317 1.90161 2.10482 2.09073 2.08758 2.08964 2.11098 2.08256 1.93802 1.93846 1.93996 1.89594 1.89554 1.85319 2.13036 1.94311 2.20949 1.94357 1.94326 1.83524 1.91117 1.91444 1.91482 3.13518 -0.00655 1.07427 -1.06415 -3.13668 0.03594 -3.08477 3.13228 -0.00416 0.00734 -3.12910 -1.81042 2.40473 0.30044 1.31419 -0.75385 -2.85814 -0.00680 3.12378 -3.13173 -0.00115 -0.00268 3.13379 3.13814 -0.00857 3.13890 -0.00256 -0.00194 3.13978 0.01566 2.12740 -2.09660 -3.12672 -1.01498 1.04421 -3.13843 0.00319 0.00302 -3.13854 1.68198 -1.43757 -2.49945 0.66418 -0.44377 2.71987 0.00178 -3.13984 -3.12882 0.01274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.002795 0.000858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.795422e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 5 5 6 7 8 8 8 9 9 10 11 11 11 13 13 13 7 13 12 25 12 6 8 9 6 7 11 14 10 12 15 16 10 17 18 19 20 21 22 23 24 1.4072 1.4642 1.4038 0.9962 1.2503 1.4185 1.5303 1.4129 1.4113 1.4266 1.5142 1.0971 1.415 1.5218 1.1038 1.1014 1.4123 1.096 1.094 1.1033 1.1055 1.1057 1.1076 1.1075 1.1 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 12 6 6 8 6 6 7 4 4 5 1 1 5 4 4 4 12 12 15 4 4 10 7 7 9 5 5 5 19 19 20 2 2 3 1 1 1 22 22 23 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 25 8 9 9 7 11 11 5 14 14 5 10 10 12 15 16 15 16 16 10 17 17 9 18 18 19 20 21 20 21 21 3 8 8 22 23 24 23 24 24 117.5812 109.1955 120.6211 118.6772 120.6946 117.751 122.1234 120.1256 122.2492 119.2457 118.5045 114.9222 124.0825 120.9953 110.7628 110.3594 110.4937 107.1435 109.0444 108.9541 120.5971 119.793 119.6069 119.7287 120.9513 119.32 111.0413 111.0685 111.1509 108.6309 108.6027 106.179 122.0649 111.3353 126.5875 111.359 111.3411 105.1495 109.5018 109.691 109.7105 -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 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 13 13 7 7 7 25 25 8 8 9 9 6 6 6 9 9 9 6 6 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 1 1 5 5 4 4 15 15 16 16 4 4 17 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 7 7 13 13 13 12 12 6 6 6 6 8 8 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 10 10 10 5 10 22 23 24 3 8 5 14 5 14 12 15 16 12 15 16 10 17 10 17 4 14 4 14 1 10 1 10 19 20 21 19 20 21 9 18 9 18 2 3 2 3 2 3 7 18 7 179.6754 -0.3222 61.493 -61.0302 -179.7755 2.0543 -176.7491 179.468 -0.2416 0.4263 -179.2833 -103.6874 137.8273 17.2593 75.3348 -43.1505 -163.7185 -0.394 178.9745 -179.4349 -0.0664 -0.155 179.5566 179.7983 -0.49 179.8508 -0.1515 -0.1036 179.8941 0.9509 121.9491 -120.0677 -179.0968 -58.0986 59.8846 -179.8236 0.1835 0.179 -179.8139 96.4299 -82.3073 -143.1511 38.1118 -25.3711 155.8918 0.1005 -179.9065 -179.2692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 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0.09645 -0.22592 0.00419 0.02096 -0.06567 -0.02603 0.12470 -0.09742 0.15808 0.53927 0.22835 0.33592 -0.26566 0.15645 0.13806 0.05853 0.07473 -0.06397 -0.08218 -0.05081 -0.03694 -0.22303 -0.28686 0.11350 0.00181 0.16670 0.12517 0.12525 0.04180 0.01595 -0.09625 -0.02583 0.07643 0.09951 -0.06296 0.17942 0.04815 -0.21511 -1.49617 -0.66651 -0.24004 -0.03604 -0.28648 -0.54475 1.15803 0.25007 -0.05415 0.37457 0.10147 0.43033 0.34985 -0.09052 -0.15493 0.07123 -0.06710 -0.12548 -0.06393 -0.07827 0.00560 0.18896 0.03451 -0.20254 -0.41394 0.22367 0.12193 0.31544 0.34355 0.03086 -0.00853 0.01920 -0.00005 -0.02297 0.01558 0.03140 -0.04795 0.02339 -0.00051 0.00257 -0.00475 0.00431 0.00257 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|24 H 1S|2S|25 H 1S|2S 1.13228 0.85939 0.94236 0.89101 1.03576 1.12983 1.28663 0.22738 0.30873 0.45476 1.13233 0.85942 0.95323 0.87028 1.09926 1.21100 1.15233 0.32880 0.42694 0.38276 1.13245 0.85924 0.97399 0.82729 1.19022 1.09249 1.13141 0.41216 0.22799 0.36254 1.17432 0.81402 0.75240 0.35950 0.87649 0.92696 0.81082 -0.11801 -0.26048 0.17916 1.17433 0.81394 0.75558 0.36811 0.91924 0.89665 0.79240 -0.11396 -0.13607 0.19235 1.17435 0.81394 0.74965 0.55956 0.91824 0.92717 0.78906 0.15704 0.24149 0.25064 1.17441 0.81386 0.77335 0.33169 0.76608 0.96566 0.82273 0.00487 -0.00699 0.18473 1.17416 0.81415 0.72244 0.71347 0.88796 0.94073 0.89126 0.10004 0.23842 0.15889 1.17434 0.81399 0.74829 0.56640 0.91674 0.93848 0.77879 0.08828 0.13058 0.21611 1.17427 0.81408 0.74599 0.51106 0.92142 0.92240 0.81627 0.04938 0.13233 0.28022 1.17414 0.81431 0.72292 0.71942 0.93624 0.89133 0.92591 0.23417 0.17705 0.22481 1.17463 0.81392 0.81312 0.20854 0.79919 0.83828 0.81820 0.11546 0.07807 0.13904 1.17432 0.81427 0.75145 0.67966 0.90005 0.79378 0.95810 0.18511 0.10347 0.17885 0.51993 0.23502 0.50172 0.25388 0.50459 0.24546 0.51322 0.22372 0.51940 0.23594 0.51294 0.26664 0.50956 0.25598 0.50664 0.23368 0.51691 0.25997 0.51693 0.25919 0.51466 0.24346 0.47311 0.15515 0.9122 -0.0750 0.0008 0.9153 -65.0350 -75.7228 -75.0242 8.5885 -1.6143 -0.7507 6.8923 -3.7954 -3.0969 8.5885 -1.6143 -0.7507 -12.2989 -2.5769 14.3210 26.2327 17.6882 -21.4929 -14.1851 2.2137 10.7996 -9.4847 -2546.7964 -770.1827 -217.6687 175.7387 157.8018 132.1895 56.6719 77.4442 60.8608 -673.5394 -466.3444 -167.4172 16.6028 -0.3319 40.5185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:11,13,9,10,6,8,5,4,7,12,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:25OOO1C3C3C3C3CC3C3CC3CHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s4;s4;s7s9;s5;s2s3s8;s1;s6;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.974679 0.000000 6.890859 2.323267 0.000000 4.237879 3.287456 3.250260 0.000000 2.388928 5.000749 5.460320 2.477948 0.000000 3.679732 3.775661 4.402208 1.418497 1.411268 0.000000 1.407158 5.676646 5.572996 2.833133 1.426568 2.429331 0.000000 5.767633 2.416858 2.479372 1.530294 3.874378 2.562281 4.363366 0.000000 3.762088 4.262062 3.474735 1.412889 2.849949 2.435549 2.445110 2.558405 0.000000 2.492747 5.374063 4.722260 2.453989 2.473098 2.812594 1.414970 3.859205 1.412272 0.000000 2.779677 5.950139 6.778438 3.873118 1.514153 2.560640 2.548724 5.120883 4.364006 3.855072 0.000000 6.465048 1.403843 1.250281 2.511737 4.700836 3.483378 5.099292 1.521806 3.227267 4.500634 5.918678 0.000000 1.464198 7.919378 7.454257 5.135048 3.732528 4.884383 2.455988 6.637137 4.292557 2.880779 4.242219 7.247230 0.000000 4.548608 3.577849 4.742794 2.176358 2.161769 1.097144 3.422451 2.757535 3.428738 3.909713 2.758428 3.637104 5.849571 0.000000 6.257297 3.254182 2.678553 2.176136 4.581744 3.374380 4.865382 1.103819 2.767417 4.136647 5.898318 2.127112 6.975963 3.667700 0.000000 6.220545 2.460692 3.301167 2.175992 4.070808 2.666525 4.857750 1.101365 3.449791 4.619567 5.079684 2.150046 7.248405 2.419128 1.794762 0.000000 4.659208 4.452789 3.089100 2.176274 3.945847 3.432213 3.436625 2.762786 1.095964 2.173711 5.459872 3.198447 4.944873 4.338153 2.625429 3.802880 0.000000 2.775488 6.225639 5.253573 3.438395 3.467928 3.906517 2.188878 4.726368 2.168972 1.093981 4.736287 5.253470 2.566743 5.003624 4.850589 5.575497 2.489467 0.000000 3.871399 5.687772 6.864691 4.082739 2.170126 2.665912 3.467099 5.078481 4.878602 4.642346 1.103275 5.867491 5.335492 2.400797 5.929748 4.810612 5.955918 5.613003 0.000000 2.735275 6.342054 7.160396 4.523938 2.172128 3.299038 2.853992 5.807191 4.867277 4.196187 1.105462 6.392450 4.105993 3.540817 6.643441 5.849073 5.939863 4.957540 1.794027 0.000000 2.758803 6.894666 7.600831 4.515885 2.173349 3.289606 2.867273 5.798265 4.869218 4.206844 1.105708 6.755642 4.133786 3.528010 6.447461 5.745855 5.945964 4.973102 1.793909 1.767996 0.000000 2.133507 8.190706 7.533220 5.185119 4.106756 5.115046 2.781629 6.630474 4.215273 2.867833 4.778421 7.368270 1.107565 6.121115 6.799243 7.277505 4.736776 2.361835 5.839980 4.861160 4.547451 0.000000 2.133239 7.702675 7.067232 5.182671 4.101100 5.109721 2.778050 6.624475 4.212840 2.865412 4.772015 7.014737 1.107504 6.112795 6.977407 7.343847 4.730460 2.360871 5.827974 4.517314 4.883607 1.808938 0.000000 2.048334 8.845324 8.496310 6.117090 4.436822 5.710174 3.332684 7.636949 5.360419 3.953778 4.615044 8.253945 1.099988 6.596917 8.015148 8.185139 6.041987 3.660512 5.715062 4.324865 4.356068 1.804905 1.805072 0.000000 7.552185 0.996160 2.398330 4.081652 5.723335 4.600114 6.303358 3.283086 4.877822 5.944109 6.654668 1.970459 8.420069 4.457252 4.022394 3.438528 4.961414 6.709744 6.422787 6.922788 7.646696 8.745467 8.087986 9.338172 0.000000 1.5834059 0.4021680 0.3470284 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4855 LenP2D= 16643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.97D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.876551584407 -612.901552369351 -0.025000784944 -613.066209139729 -0.164656770379 -612.396740924207 0.669468215523 -613.078727187565 -0.681986263358 -613.151183569883 -0.072456382318 -613.151917988905 -0.000734419022 -613.151988260052 -0.000070271147 -613.152000023038 -0.000011762986 -613.152002130195 -0.000002107157 -613.151964260070 0.000037870125 -613.151964376956 -0.000000116886 -613.151964444399 -0.000000067444 -613.151964547561 -0.000000103162 -613.151964561247 -0.000000013686 -613.151964561846 -0.000000000599 -613.151964561869 -0.000000000023 -613.151964561867 0.000000000002 -613.151964562 18 6.108996178143e+02 -2.963291010777e+03 9.740653707271e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.58887545e-01 -2.95191537e-02 2.99073141e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008866532 -0.003575566 -0.002132296 -0.015450659 -0.027250868 -0.004641423 0.009391835 0.067330438 -0.018110223 -0.003832659 -0.003846615 0.002742359 0.001312722 0.004248832 0.000263499 -0.003883065 0.002522184 0.001038425 -0.002548902 -0.014597938 0.002630638 -0.004348505 -0.007769289 0.018364826 -0.002362418 0.009458940 -0.000394079 0.000871222 0.006359464 -0.001359452 0.012742107 -0.007999334 0.000254096 -0.011515274 -0.045234716 0.016426729 0.008063547 -0.011047129 -0.000777016 -0.002009238 -0.004043908 0.001352133 -0.000971309 0.001000803 -0.005068553 0.001670665 0.008334472 -0.004633014 -0.000962156 0.000611976 0.000328592 0.002937198 0.004925600 -0.001274016 -0.003813635 -0.003042298 0.003018847 -0.000171919 -0.003207972 -0.003879281 -0.000714151 0.000539899 -0.000751921 0.001213838 0.008255778 0.004104124 -0.001114811 0.006833314 -0.005921959 0.004232431 0.007074543 -0.001939115 0.002396603 0.004119388 0.000358081 0.067330438 0.011704680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.162829505562 -613.162854803645 -0.000025298082 -613.162854542403 0.000000261242 -613.162854987072 -0.000000444669 -613.162855007387 -0.000000020315 -613.162855024324 -0.000000016938 -613.162855024736 -0.000000000412 -613.162855024851 -0.000000000115 -613.162855024855 -0.000000000004 -613.162855025 9 6.102249903889e+02 -2.945607391974e+03 9.655864596095e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810933 -18.792561 -18.766290 -10.038276 -9.960426 -9.951883 -9.919249 -9.915332 -9.912669 -9.905432 -9.903701 -9.902390 -9.885290 -1.015669 -0.967374 -0.935754 -0.781430 -0.723715 -0.694343 -0.665496 -0.632299 -0.611104 -0.559803 -0.543012 -0.514344 -0.474641 -0.448238 -0.429732 -0.426587 -0.414004 -0.411384 -0.397915 -0.382482 -0.374663 -0.366671 -0.362532 -0.353532 -0.338293 -0.334234 -0.317930 -0.315085 -0.305274 -0.277423 -0.275694 -0.273638 -0.233828 -0.219270 -0.188123 -0.055000 -0.034178 -0.020727 0.037487 0.041886 0.088528 0.096628 0.097527 0.109444 0.115193 0.124203 0.141475 0.151850 0.157673 0.160580 0.166084 0.166433 0.176454 0.183847 0.193534 0.193816 0.197167 0.225445 0.227604 0.239319 0.242616 0.257879 0.264628 0.278352 0.294715 0.303652 0.309662 0.321471 0.331193 0.336205 0.354905 0.362284 0.375019 0.383822 0.387023 0.392398 0.400981 0.408516 0.426153 0.428655 0.438448 0.446235 0.468123 0.489405 0.497951 0.519896 0.535536 0.556247 0.581257 0.590223 0.617382 0.640126 0.657198 0.668937 0.692364 0.726925 0.756397 0.774399 0.780782 0.792574 0.808820 0.823979 0.851881 0.864408 0.882655 0.915385 0.945282 0.953566 0.979892 0.999679 1.026186 1.043723 1.061570 1.069863 1.086120 1.103320 1.106238 1.138757 1.170950 1.183454 1.269664 1.290844 1.337157 1.355242 1.443973 1.591354 1.660787 1.788537 22.280562 22.422512 22.513121 22.547060 22.587764 22.637477 22.643399 22.673592 22.722884 22.798196 41.446272 41.516900 41.559926 29.116315 29.116497 29.117249 15.957988 15.956003 15.958283 15.955033 15.955775 15.955114 15.954466 15.954645 15.954212 15.956094 2.513102 2.534851 2.858584 1.522712 1.558617 1.537389 1.661164 1.623899 1.558094 1.857602 1.422091 1.613355 1.421272 1.419883 1.576535 1.365542 1.218089 2.092192 1.231187 1.431942 1.546333 0.975802 1.352804 1.265860 2.146443 1.309967 1.244082 1.580813 1.497096 2.032807 2.293357 1.674379 2.328997 1.246555 1.691423 2.199909 1.405341 1.759939 1.587291 1.822064 1.219695 1.347490 1.581112 1.374360 1.546338 1.359404 1.313736 1.395063 1.231335 1.077093 1.188273 1.428779 1.466752 1.188048 1.603822 1.219621 1.919419 1.587010 1.217044 1.312628 1.162389 1.053967 1.385842 1.426602 1.938340 1.518043 1.654793 1.401010 1.677288 1.750018 2.206393 1.929714 1.686324 2.286979 1.851264 1.888923 1.696768 1.860381 1.721544 2.309791 1.822964 2.044714 2.345736 2.465602 2.360201 1.669207 2.111344 2.235030 2.406487 2.607154 2.719357 2.642209 2.066378 2.606159 2.474866 2.326358 2.274433 2.654301 2.785733 2.810226 2.726057 2.554929 2.709685 2.916896 3.004305 2.987296 3.033340 2.761116 2.777355 2.853962 2.937980 2.500692 2.829081 2.707388 2.603901 2.709835 2.797021 2.842156 2.781372 2.777577 2.667044 2.774754 2.735091 3.027757 2.965243 4.808655 5.099210 5.394285 57.410705 57.400717 57.390537 57.411054 57.410093 57.393764 57.397777 57.388288 57.395577 57.384512 105.854810 105.844298 105.841719 6.102249903889D+02 PT2407.300S Mon Oct 2 23:31:55 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 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.268135 -0.416347 -0.209783 0.484829 0.337431 -0.581142 0.169611 -0.641526 -0.371999 -0.367414 -0.820315 0.201557 -0.539050 0.245049 0.244406 0.249943 0.263060 0.244658 0.220416 0.234454 0.259676 0.223120 0.223878 0.241883 0.371740 0.00000 -9.95188 -9.91925 -9.91533 -9.91267 -9.90543 -9.90370 -9.90239 -9.88529 -1.01567 -0.96737 -0.93575 -0.78143 -0.72371 -0.69434 -0.66550 -0.63230 -0.61110 -0.55980 -0.54301 -0.51434 -0.47464 -0.44824 -0.42973 -0.42659 -0.41400 -0.41138 -0.39792 -0.38248 -0.37466 -0.36667 -0.36253 -0.35353 -0.33829 -0.33423 -0.31793 -0.31508 -0.30527 -0.27742 -0.27569 -0.27364 -0.23383 -0.21927 -0.18812 -0.05500 -0.03418 -0.02073 0.03749 0.04189 0.08853 0.09663 0.09753 0.10944 0.11519 0.12420 0.14147 0.15185 0.15767 0.16058 0.16608 0.16643 0.17645 0.18385 0.19353 0.19382 0.19717 0.22544 0.22760 0.23932 0.24262 0.25788 0.26463 0.27835 0.29472 0.30365 0.30966 0.32147 0.33119 0.33620 0.35491 0.36228 0.37502 0.38382 0.38702 0.39240 0.40098 0.40852 0.42615 0.42865 0.43845 0.44624 0.46812 0.48941 0.49795 0.51990 0.53554 0.55625 0.58126 0.59022 0.61738 0.64013 0.65720 0.66894 0.69236 0.72692 0.75640 0.77440 0.78078 0.79257 0.80882 0.82398 0.85188 0.86441 0.88265 0.91539 0.94528 0.95357 0.97989 0.99968 1.02619 1.04372 1.06157 1.06986 1.08612 1.10332 1.10624 1.13876 1.17095 1.18345 1.26966 1.29084 1.33716 1.35524 1.44397 1.59135 1.66079 1.78854 22.28056 22.42251 22.51312 22.54706 22.58776 22.63748 22.64340 22.67359 22.72288 22.79820 41.44627 41.51690 41.55993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81093 -18.79256 -18.76629 -10.03828 -9.96043 -9.95188 -9.91925 -9.91533 -9.91267 -9.90543 -9.90370 -9.90239 -9.88529 -1.01567 -0.96737 -0.93575 -0.78143 -0.72371 -0.69434 -0.66550 -0.63230 -0.61110 -0.55980 -0.54301 -0.51434 -0.47464 -0.44824 -0.42973 -0.42659 -0.41400 -0.41138 -0.39792 -0.38248 -0.37466 -0.36667 -0.36253 -0.35353 -0.33829 -0.33423 -0.31793 -0.31508 -0.30527 -0.27742 -0.27569 -0.27364 -0.23383 -0.21927 -0.18812 -0.05500 -0.03418 -0.02073 0.03749 0.04189 0.08853 0.09663 0.09753 0.10944 0.11519 0.12420 0.14147 0.15185 0.15767 0.16058 0.16608 0.16643 0.17645 0.18385 0.19353 0.19382 0.19717 0.22544 0.22760 0.23932 0.24262 0.25788 0.26463 0.27835 0.29472 0.30365 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|24 H 1S|2S|25 H 1S|2S 1.13233 0.85937 0.94429 0.90288 1.02716 1.12357 1.27894 0.23573 0.30876 0.45493 1.13239 0.85936 0.95736 0.88294 1.17749 1.15081 1.11085 0.41982 0.38436 0.33437 1.13255 0.85916 0.97806 0.84834 1.10752 1.09991 1.16681 0.39078 0.27341 0.37789 1.17437 0.81404 0.75205 0.38823 0.86109 0.91944 0.80733 -0.11055 -0.23767 0.17940 1.17437 0.81397 0.75501 0.38399 0.90579 0.89233 0.79028 -0.09853 -0.15508 0.18307 1.17439 0.81397 0.75057 0.56490 0.90527 0.92631 0.78294 0.15515 0.23587 0.25505 1.17445 0.81389 0.77168 0.36626 0.75671 0.96029 0.81414 0.00398 -0.02592 0.18410 1.17420 0.81416 0.72420 0.71909 0.86860 0.96576 0.87335 0.09780 0.24658 0.13862 1.17438 0.81403 0.74926 0.57177 0.90340 0.93345 0.77784 0.09595 0.13752 0.22442 1.17431 0.81411 0.74643 0.52055 0.91132 0.91619 0.81134 0.06467 0.11600 0.27535 1.17419 0.81432 0.72390 0.72379 0.92610 0.87507 0.93109 0.21058 0.17362 0.23744 1.17473 0.81393 0.81393 0.24196 0.76982 0.80021 0.83606 0.14607 0.06177 0.12941 1.17435 0.81431 0.74815 0.68595 0.89543 0.78843 0.95100 0.18621 0.10887 0.18424 0.51622 0.24191 0.50717 0.25283 0.50916 0.25308 0.51432 0.23759 0.51575 0.24569 0.51179 0.27391 0.50660 0.25428 0.50662 0.25539 0.51163 0.26786 0.51157 0.26691 0.51318 0.24310 0.47391 0.15093 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.267953 -0.409739 -0.234425 0.452273 0.354796 -0.564405 0.180429 -0.622354 -0.381998 -0.350278 -0.790095 0.212112 -0.536955 0.241872 0.239992 0.237757 0.248090 0.238562 0.214298 0.239127 0.237986 0.220510 0.221520 0.243723 0.375155 0.00000 5.96805166e-01 -5.57354580e-02 -1.06810024e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5169 -0.1417 -0.0271 1.5238 -68.7051 -75.2345 -74.7935 11.6087 -2.5815 0.6834 4.2059 -2.3234 -1.8825 11.6087 -2.5815 0.6834 19.8595 7.4700 9.4112 27.4882 2.3994 -16.9500 -14.2770 1.6839 9.9688 -16.7446 -2678.5013 -772.5720 -252.6518 249.1188 124.3995 85.3784 29.6905 102.8695 37.1709 -670.5568 -459.8239 -175.7179 34.7478 6.8571 39.5200 0 -613.162855 9.242E-9 1.255E-5 3.1269887,-1.7274145,-1.3995742,8.6307961,-1.9193046,0.5081249 C01 [X(C10H12O3)] 0.5968052 -0.0557355 -0.010681 @ 0.000033647 0.000007894 0.000019761 -0.000003218 -0.000011166 -0.000004108 -0.000006621 0.000003104 -0.000003664 0.000018274 -0.000025483 -0.000003882 0.000023466 0.000012958 -0.000015327 -0.000030508 0.000008944 0.000013264 -0.000046719 -0.000017900 -0.000008203 -0.000027049 0.000008693 -0.000016135 0.000019930 0.000009648 -0.000003733 -0.000003963 0.000009958 0.000005592 0.000000185 -0.000013132 0.000001017 0.000023450 0.000018686 0.000027592 -0.000006487 -0.000006589 -0.000013548 0.000001790 0.000001563 -0.000005396 0.000003538 -0.000001375 0.000002823 -0.000001639 0.000000021 0.000001590 -0.000000706 -0.000002919 0.000002539 0.000004804 -0.000004248 0.000003261 -0.000000785 0.000001819 -0.000001584 -0.000006378 0.000000450 -0.000000418 -0.000005950 -0.000003168 -0.000004886 0.000006676 -0.000006019 -0.000001222 0.000000672 -0.000001242 0.000007186 0.000003164 0.000000576 -0.000002711 0.000000427 0.000008927 0.000000190 168.10519999999997 AuxInfo=1/0/N:11,13,9,10,6,8,5,4,7,12,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:25OOO1C3C3C3C3CC3C3CC3CHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s4;s4;s7s9;s5;s2s3s8;s1;s6;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000138276 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:11,13,9,10,6,8,5,4,7,12,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:25OOO1C3C3C3C3CC3C3CC3CHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s4;s4;s7s9;s5;s2s3s8;s1;s6;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11617.inp" -scrdir="/scratch/" chk=000138276-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 000138276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 0.000043 0.132390 0.034260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.267411e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 756.6330915457 154 360 154 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:11,13,9,10,6,8,5,4,7,12,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:25OOO1C3C3C3C3CC3C3CC3CHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s4;s4;s7s9;s5;s2s3s8;s1;s6;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.974679 0.000000 6.890859 2.323266 0.000000 4.237880 3.287456 3.250259 0.000000 2.388928 5.000749 5.460319 2.477948 0.000000 3.679733 3.775662 4.402208 1.418497 1.411268 0.000000 1.407158 5.676646 5.572996 2.833133 1.426568 2.429331 0.000000 5.767633 2.416858 2.479371 1.530294 3.874378 2.562281 4.363366 0.000000 3.762089 4.262063 3.474735 1.412889 2.849948 2.435548 2.445110 2.558405 0.000000 2.492747 5.374063 4.722260 2.453989 2.473097 2.812593 1.414970 3.859205 1.412272 0.000000 2.779677 5.950139 6.778438 3.873119 1.514154 2.560641 2.548724 5.120883 4.364006 3.855071 0.000000 6.465049 1.403842 1.250280 2.511737 4.700836 3.483378 5.099293 1.521806 3.227268 4.500635 5.918679 0.000000 1.464198 7.919378 7.454257 5.135049 3.732528 4.884384 2.455988 6.637137 4.292557 2.880778 4.242219 7.247230 0.000000 4.548609 3.577849 4.742794 2.176358 2.161769 1.097144 3.422452 2.757534 3.428738 3.909712 2.758428 3.637104 5.849571 0.000000 6.257298 3.254182 2.678552 2.176136 4.581743 3.374380 4.865382 1.103820 2.767417 4.136647 5.898318 2.127112 6.975963 3.667700 0.000000 6.220546 2.460692 3.301166 2.175992 4.070808 2.666525 4.857750 1.101364 3.449791 4.619567 5.079684 2.150046 7.248405 2.419128 1.794762 0.000000 4.659208 4.452789 3.089100 2.176274 3.945847 3.432213 3.436624 2.762787 1.095964 2.173711 5.459872 3.198448 4.944873 4.338152 2.625429 3.802880 0.000000 2.775489 6.225639 5.253572 3.438395 3.467927 3.906516 2.188878 4.726368 2.168971 1.093981 4.736287 5.253469 2.566743 5.003624 4.850588 5.575497 2.489466 0.000000 3.871399 5.687773 6.864691 4.082740 2.170127 2.665913 3.467099 5.078481 4.878603 4.642346 1.103275 5.867491 5.335493 2.400798 5.929748 4.810612 5.955918 5.613003 0.000000 2.735275 6.342055 7.160397 4.523939 2.172129 3.299039 2.853992 5.807192 4.867278 4.196187 1.105462 6.392451 4.105993 3.540818 6.643441 5.849074 5.939863 4.957540 1.794026 0.000000 2.758804 6.894666 7.600831 4.515885 2.173349 3.289606 2.867274 5.798265 4.869218 4.206844 1.105707 6.755642 4.133786 3.528010 6.447461 5.745855 5.945964 4.973103 1.793909 1.767995 0.000000 2.133507 8.190706 7.533220 5.185119 4.106756 5.115046 2.781628 6.630474 4.215272 2.867833 4.778421 7.368270 1.107565 6.121114 6.799243 7.277505 4.736775 2.361836 5.839980 4.861160 4.547451 0.000000 2.133240 7.702676 7.067232 5.182671 4.101100 5.109721 2.778050 6.624475 4.212839 2.865412 4.772015 7.014737 1.107504 6.112795 6.977407 7.343847 4.730459 2.360871 5.827975 4.517314 4.883607 1.808938 0.000000 2.048334 8.845325 8.496310 6.117091 4.436822 5.710175 3.332685 7.636949 5.360420 3.953779 4.615044 8.253946 1.099988 6.596918 8.015149 8.185139 6.041987 3.660513 5.715063 4.324866 4.356069 1.804906 1.805073 0.000000 7.552185 0.996159 2.398330 4.081652 5.723334 4.600113 6.303358 3.283086 4.877822 5.944108 6.654668 1.970459 8.420068 4.457251 4.022394 3.438527 4.961414 6.709743 6.422787 6.922788 7.646695 8.745466 8.087985 9.338172 0.000000 C10H12O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:11,13,9,10,6,8,5,4,7,12,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:25OOO1C3C3C3C3CC3C3CC3CHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s4;s4;s7s9;s5;s2s3s8;s1;s6;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5834060 0.4021679 0.3470283 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= 5253 NPrTT= 26874 LenC2= 4855 LenP2D= 16643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.97D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.894143108027 -612.881975058993 0.012168049034 -613.054393894262 -0.172418835269 -612.934131910334 0.120261983928 -613.138261970357 -0.204130060023 -613.161797006498 -0.023535036141 -613.162676594866 -0.000879588369 -613.162867290174 -0.000190695308 -613.162879835487 -0.000012545312 -613.162882605941 -0.000002770455 -613.162892345549 -0.000009739607 -613.162892409465 -0.000000063916 -613.162892475160 -0.000000065695 -613.162892551452 -0.000000076292 -613.162892567183 -0.000000015731 -613.162892567632 -0.000000000449 -613.162892567655 -0.000000000023 -613.162892567643 0.000000000012 -613.162892568 18 6.102247633521e+02 -2.945606850029e+03 9.655861025630e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097385. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 2.73D+02 8.60D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 9.37D+01 2.80D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 3.89D-01 7.61D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 1.49D-04 1.07D-03. 50 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 1.28D-08 9.24D-06. 5 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 1.10D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 4.53D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 357 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.144 1.097 123.414 7.652 -1.862 74.430 262.470 -4.339 254.657 24.162 -4.462 117.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT971.100S Mon Oct 2 23:36:04 2017 -18.81093 -18.79256 -18.76629 -10.03828 -9.96043 -9.95189 -9.91926 -9.91534 -9.91269 -9.90544 -9.90372 -9.90240 -9.88529 -1.01567 -0.96738 -0.93575 -0.78144 -0.72372 -0.69435 -0.66550 -0.63230 -0.61111 -0.55980 -0.54302 -0.51435 -0.47465 -0.44824 -0.42973 -0.42659 -0.41401 -0.41138 -0.39792 -0.38249 -0.37467 -0.36668 -0.36254 -0.35353 -0.33829 -0.33424 -0.31794 -0.31509 -0.30528 -0.27743 -0.27569 -0.27365 -0.23383 -0.21928 -0.18812 -0.05501 -0.03418 -0.02073 0.03749 0.04188 0.08852 0.09660 0.09752 0.10944 0.11519 0.12419 0.14146 0.15184 0.15766 0.16057 0.16607 0.16642 0.17644 0.18382 0.19352 0.19380 0.19716 0.22542 0.22758 0.23931 0.24255 0.25787 0.26459 0.27832 0.29470 0.30357 0.30963 0.32144 0.33116 0.33614 0.35490 0.36226 0.37500 0.38381 0.38700 0.39240 0.40091 0.40848 0.42606 0.42866 0.43843 0.44622 0.46807 0.48938 0.49794 0.51989 0.53554 0.55624 0.58124 0.59021 0.61735 0.64012 0.65723 0.66895 0.69237 0.72695 0.75638 0.77442 0.78076 0.79258 0.80879 0.82397 0.85187 0.86441 0.88265 0.91538 0.94525 0.95357 0.97989 0.99966 1.02619 1.04372 1.06161 1.06985 1.08611 1.10334 1.10621 1.13875 1.17090 1.18346 1.26967 1.29085 1.33714 1.35521 1.44396 1.59134 1.66078 1.78852 22.28055 22.42251 22.51311 22.54705 22.58775 22.63747 22.64340 22.67358 22.72287 22.79819 41.44628 41.51690 41.55992 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.267951 -0.409712 -0.234395 0.452332 0.354656 -0.564335 0.180607 -0.622539 -0.382039 -0.350511 -0.790091 0.212088 -0.536992 0.241905 0.240048 0.237818 0.248135 0.238589 0.214316 0.239135 0.237998 0.220508 0.221531 0.243747 0.375152 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.267951 -0.034560 -0.234395 0.452332 0.354656 -0.322430 0.180607 -0.144673 -0.133904 -0.111922 -0.098642 0.212088 0.148794 0.00000 -5.98713739e-01 2.92664609e-02 1.80605847e-02 1.58143750e+02 1.09694559e+00 1.23413597e+02 7.65181919e+00 -1.86196646e+00 7.44304077e+01 0.0001 0.0006 0.0009 0.9590 5.6204 9.2546 17.2654 34.0237 59.6012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8315 34.0038 59.5764 100.7173 122.9738 153.5243 198.1488 215.3086 241.3944 245.1819 331.0046 353.9763 397.4026 441.1296 444.7154 491.1117 524.0308 556.1513 573.3847 621.0931 675.7526 723.8749 731.1837 768.0827 808.0293 847.3577 906.0283 911.0115 939.4725 946.6135 988.0995 1002.2507 1047.6109 1057.0200 1112.4339 1131.2113 1146.4277 1176.6631 1180.9170 1215.3222 1248.4112 1274.4224 1292.2942 1316.3338 1386.4998 1402.1094 1417.1356 1436.4079 1454.9945 1456.8076 1467.0664 1470.7893 1477.7716 1499.9640 1594.1820 1619.1792 1662.8016 2958.9043 2982.4244 3028.6219 3046.6583 3060.2637 3091.0925 3101.9773 3123.5525 3123.6912 3135.4678 3165.0933 3507.7536 4.4435 8.5328 4.9603 2.5576 1.2326 3.5461 3.2827 3.5280 3.0579 1.1628 3.7120 4.7737 2.5631 3.5997 2.9123 3.9045 4.1324 3.0255 3.6697 1.8589 2.6111 3.6228 4.9302 4.1757 1.7155 2.9733 1.5672 2.4759 1.3846 2.4425 8.1313 1.5938 1.5319 1.9168 1.2619 2.1264 1.4841 1.4453 1.2099 2.1290 3.2814 1.4270 1.5757 2.1730 4.0811 1.3750 2.4405 1.2134 1.0999 1.0466 1.0521 1.2250 1.1616 2.0714 7.5205 6.1198 8.4655 1.0329 1.0364 1.0599 1.1038 1.0968 1.1003 1.1031 1.0923 1.0987 1.0891 1.0945 1.0639 0.0007 0.0058 0.0104 0.0153 0.0110 0.0492 0.0759 0.0964 0.1050 0.0412 0.2396 0.3524 0.2385 0.4127 0.3394 0.5549 0.6686 0.5514 0.7108 0.4225 0.7025 1.1185 1.5530 1.4514 0.6599 1.2578 0.7580 1.2107 0.7200 1.2895 4.6775 0.9433 0.9905 1.2618 0.9201 1.6032 1.1492 1.1790 0.9941 1.8528 3.0132 1.3655 1.5504 2.2184 4.6224 1.5926 2.8876 1.4750 1.3719 1.3086 1.3341 1.5613 1.4945 2.7458 11.2608 9.4531 13.7906 5.3279 5.4315 5.7279 6.0367 6.0518 6.1941 6.2535 6.2792 6.3161 6.3086 6.4600 7.7125 0.8757 2.5160 1.8285 2.0780 1.1311 5.7473 2.2069 1.5003 1.3372 0.1098 0.6979 1.0714 4.6521 0.5121 3.0695 8.5346 36.4028 7.1037 30.8840 111.1405 56.3480 6.1684 6.0397 11.3225 48.3968 10.5173 7.6507 14.0386 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