Gaussian 09 GINC-KIMIK2031 CBGUSER 000041369 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.07856419999996 0 1 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,2,3,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:27P4FO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27513.inp" -scrdir="/scratch/" chk=000041369.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000041369 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 31 19 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 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 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 3 4 8 5 6 7 14 15 16 17 18 19 20 21 22 9 10 11 23 12 24 13 25 13 26 27 1.5682 1.4952 1.839 1.7514 1.5321 1.532 1.5321 1.0951 1.0958 1.0938 1.0954 1.0952 1.0952 1.0938 1.0958 1.0952 1.4021 1.402 1.395 1.0866 1.3948 1.0866 1.3947 1.0861 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 8 4 8 8 5 6 7 6 7 7 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 107.6107 106.6973 109.8675 108.5674 117.1525 106.4825 109.1368 109.133 109.1439 109.8118 109.7948 109.8008 111.077 110.9912 111.9084 107.8905 107.6389 107.1363 110.7115 111.1125 111.5159 107.2528 108.1526 107.9295 111.9176 111.072 110.8857 107.1608 107.6414 107.9727 120.5153 120.496 118.9887 120.5057 120.0501 119.4441 120.5087 120.1155 119.3757 119.9945 119.9991 120.0064 119.9973 120.0069 119.9958 120.0052 119.9993 119.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 2 3 3 3 8 8 8 2 2 3 3 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 10 10 1 1 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 6 7 5 6 7 5 6 7 9 10 9 10 9 10 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 177.3072 -62.685 57.3136 -66.9731 53.0347 173.0333 59.9997 -179.9925 -59.9939 -25.1791 154.811 -148.3317 31.6584 90.0037 -90.0062 54.1389 174.1721 -66.1937 -65.4497 54.5835 174.2177 173.7306 -66.2362 53.3981 57.869 -61.2015 178.3386 177.4599 58.3894 -62.0704 -61.724 179.2055 58.7456 66.3054 -173.9679 -53.9047 -53.282 66.4447 -173.4921 -174.1083 -54.3816 65.6816 180.0 0.0845 0.0097 -179.9057 -179.9873 -0.0454 0.003 179.9449 -0.0174 -179.9898 179.8985 -0.0739 -0.008 179.9954 -179.9503 0.0531 0.0123 -179.9946 179.9847 -0.0222 0.0003 -179.9928 179.997 0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5793 LenP2D= 19442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.73D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00342 0.00352 0.00421 0.00626 0.01974 0.02082 0.02107 0.02124 0.02139 0.02156 0.02157 0.02161 0.02180 0.04342 0.04965 0.05351 0.05385 0.05467 0.05527 0.05705 0.05732 0.05743 0.05783 0.09012 0.14269 0.14628 0.14816 0.15803 0.15932 0.15948 0.15997 0.15999 0.15999 0.16000 0.16000 0.16001 0.16006 0.16030 0.16067 0.16293 0.16751 0.18898 0.20004 0.22001 0.22061 0.23453 0.23791 0.24163 0.26588 0.29237 0.29626 0.29662 0.30744 0.34153 0.34190 0.34212 0.34224 0.34229 0.34326 0.34362 0.34443 0.34907 0.35215 0.35256 0.35269 0.35291 0.36044 0.41889 0.42081 0.45605 0.46465 0.46615 0.47889 0.71757 RFO step: Lambda=-1.82924254D-07. 1 2 3 0.00220767 0.00000201 0.00000000 0.00000120 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 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.34557 3.01263 3.62204 3.50624 2.92790 2.92709 2.91817 2.08748 2.09014 2.08993 2.08659 2.08689 2.09045 2.08834 2.09074 2.08632 2.67461 2.67573 2.66940 2.06841 2.66941 2.07061 2.67365 2.06965 2.67286 2.06952 2.07055 1.99283 1.73467 1.74543 1.99673 1.98902 1.97431 1.85774 1.85654 1.92366 1.93581 1.94313 1.94308 1.94425 1.89949 1.95410 1.88670 1.89621 1.88087 1.94397 1.94125 1.90011 1.89100 1.89193 1.89435 1.95599 1.89760 1.94478 1.87896 1.89845 1.88565 2.12514 2.04993 2.10785 2.08333 2.09911 2.10022 2.08531 2.08935 2.10821 2.09728 2.08999 2.09588 2.09521 2.09097 2.09697 2.09720 2.09283 2.09308 3.03338 -1.18450 0.92404 -1.11930 0.94601 3.05455 1.19739 -3.02048 -0.91194 -0.51772 2.59914 -2.65136 0.46551 1.31140 -1.85492 1.02513 3.10366 -1.10219 -0.98725 1.09127 -3.11458 3.12193 -1.08273 0.99460 1.14454 -0.96690 -3.05343 -3.12551 1.04623 -1.04030 -0.95148 -3.06292 1.13373 1.09982 -3.10847 -1.03213 -0.95757 1.11732 -3.08953 -3.12749 -1.05260 1.02374 3.13287 0.02566 0.01682 -3.09039 -3.13695 -0.02165 -0.01983 3.09547 -0.00119 -3.13295 3.10600 -0.02576 0.00718 3.13956 -3.10782 0.02455 -0.01128 -3.13985 3.12044 -0.00813 0.00825 3.13682 -3.12409 0.00448 -0.00009 0.00024 0.00008 0.00010 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00004 0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -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 -0.00044 0.00043 0.00018 0.00056 0.00001 -0.00001 -0.00014 -0.00003 -0.00005 -0.00005 -0.00004 -0.00005 -0.00002 -0.00005 -0.00001 -0.00006 -0.00012 -0.00007 0.00006 -0.00003 0.00001 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00061 -0.00029 -0.00056 0.00037 0.00011 -0.00010 -0.00001 0.00008 -0.00008 0.00000 -0.00001 0.00011 -0.00005 0.00007 -0.00010 -0.00001 -0.00024 -0.00003 0.00017 0.00009 0.00001 0.00001 0.00007 0.00007 -0.00008 -0.00024 -0.00004 0.00022 0.00013 -0.00035 0.00021 -0.00015 0.00015 0.00000 -0.00009 -0.00005 0.00015 0.00003 0.00001 -0.00003 -0.00003 0.00005 -0.00002 0.00004 -0.00006 0.00002 -0.00020 -0.00010 -0.00017 -0.00026 -0.00016 -0.00023 -0.00102 -0.00092 -0.00099 -0.00274 -0.00292 -0.00291 -0.00309 -0.00229 -0.00246 0.00034 0.00049 0.00052 0.00035 0.00051 0.00054 0.00036 0.00051 0.00054 0.00028 0.00036 0.00026 0.00040 0.00047 0.00037 0.00036 0.00043 0.00033 -0.00019 -0.00039 -0.00012 -0.00027 -0.00048 -0.00021 -0.00031 -0.00052 -0.00025 -0.00013 -0.00006 0.00006 0.00012 0.00022 0.00040 0.00005 0.00022 -0.00011 -0.00018 -0.00017 -0.00025 -0.00011 0.00000 -0.00028 -0.00018 0.00005 -0.00009 0.00013 -0.00001 0.00006 0.00020 -0.00005 0.00009 -0.00011 0.00011 0.00022 0.00002 -0.00013 -0.00005 0.00003 -0.00003 0.00004 0.00005 0.00003 0.00002 0.00001 0.00006 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00006 0.00009 -0.00003 -0.00002 -0.00008 0.00012 -0.00008 -0.00004 -0.00010 0.00008 0.00004 0.00009 -0.00004 -0.00001 0.00008 -0.00001 -0.00001 0.00000 0.00023 0.00000 -0.00006 -0.00007 -0.00004 -0.00007 -0.00014 0.00008 0.00009 0.00004 0.00003 -0.00011 -0.00002 -0.00005 0.00006 0.00000 0.00005 -0.00005 -0.00007 0.00000 0.00007 -0.00006 0.00005 0.00001 0.00002 0.00001 -0.00003 0.00005 -0.00002 -0.00004 0.00010 0.00014 0.00016 0.00008 0.00011 0.00013 0.00006 0.00010 0.00012 -0.00019 -0.00026 -0.00006 -0.00013 -0.00008 -0.00014 0.00010 0.00005 0.00009 0.00015 0.00010 0.00014 -0.00005 -0.00011 -0.00006 0.00028 0.00021 0.00033 0.00021 0.00014 0.00026 0.00039 0.00032 0.00044 0.00052 0.00055 0.00052 0.00065 0.00068 0.00065 0.00045 0.00048 0.00045 -0.00013 -0.00014 -0.00006 -0.00007 0.00005 -0.00001 -0.00002 -0.00008 0.00009 0.00019 0.00011 0.00020 0.00006 -0.00003 0.00012 0.00003 -0.00005 0.00014 -0.00014 0.00005 -0.00003 -0.00022 0.00006 -0.00013 -0.00056 0.00054 0.00040 0.00059 -0.00011 -0.00006 -0.00010 -0.00006 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00006 -0.00009 -0.00008 0.00006 -0.00004 0.00000 -0.00005 -0.00006 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00013 0.00058 -0.00031 -0.00064 0.00048 0.00003 -0.00014 -0.00011 0.00016 -0.00004 0.00009 -0.00006 0.00010 0.00002 0.00006 -0.00012 -0.00001 -0.00001 -0.00003 0.00011 0.00002 -0.00003 -0.00006 -0.00007 0.00016 0.00001 -0.00019 -0.00002 0.00010 0.00012 -0.00039 0.00027 -0.00015 0.00021 -0.00005 -0.00017 -0.00005 0.00022 -0.00004 0.00006 -0.00002 -0.00001 0.00006 -0.00005 0.00010 -0.00007 -0.00002 -0.00010 0.00004 -0.00001 -0.00018 -0.00005 -0.00009 -0.00095 -0.00082 -0.00086 -0.00294 -0.00318 -0.00297 -0.00321 -0.00237 -0.00260 0.00044 0.00054 0.00061 0.00051 0.00061 0.00068 0.00030 0.00040 0.00048 0.00057 0.00057 0.00059 0.00061 0.00061 0.00063 0.00074 0.00074 0.00077 0.00033 0.00015 0.00039 0.00038 0.00021 0.00045 0.00014 -0.00004 0.00020 -0.00026 -0.00020 0.00000 0.00005 0.00027 0.00039 0.00003 0.00015 -0.00001 0.00000 -0.00006 -0.00005 -0.00005 -0.00003 -0.00016 -0.00014 0.00000 0.00005 -0.00002 0.00004 0.00003 -0.00002 0.00001 -0.00004 3.34502 3.01317 3.62244 3.50683 2.92779 2.92703 2.91807 2.08742 2.09013 2.08993 2.08658 2.08685 2.09044 2.08834 2.09073 2.08626 2.67452 2.67564 2.66946 2.06837 2.66941 2.07057 2.67359 2.06964 2.67286 2.06951 2.07053 1.99282 1.73480 1.74601 1.99642 1.98838 1.97479 1.85777 1.85640 1.92355 1.93598 1.94309 1.94317 1.94419 1.89959 1.95413 1.88676 1.89609 1.88087 1.94396 1.94123 1.90021 1.89102 1.89190 1.89429 1.95592 1.89776 1.94479 1.87877 1.89843 1.88575 2.12526 2.04953 2.10812 2.08318 2.09932 2.10017 2.08514 2.08931 2.10843 2.09724 2.09004 2.09586 2.09520 2.09103 2.09692 2.09729 2.09276 2.09306 3.03328 -1.18446 0.92403 -1.11948 0.94596 3.05446 1.19644 -3.02130 -0.91280 -0.52066 2.59597 -2.65433 0.46230 1.30904 -1.85753 1.02557 3.10420 -1.10158 -0.98675 1.09188 -3.11390 3.12223 -1.08233 0.99507 1.14511 -0.96633 -3.05285 -3.12490 1.04684 -1.03967 -0.95073 -3.06217 1.13450 1.10015 -3.10832 -1.03174 -0.95719 1.11752 -3.08908 -3.12735 -1.05264 1.02394 3.13261 0.02546 0.01682 -3.09034 -3.13668 -0.02127 -0.01980 3.09562 -0.00120 -3.13294 3.10594 -0.02581 0.00713 3.13952 -3.10799 0.02441 -0.01128 -3.13980 3.12043 -0.00809 0.00828 3.13680 -3.12408 0.00444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000027 0.008359 0.002208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.139171e-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 R23 R24 R25 R26 R27 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 3 4 8 5 6 7 14 15 16 17 18 19 20 21 22 9 10 11 23 12 24 13 25 13 26 27 1.7704 1.5942 1.9167 1.8554 1.5494 1.549 1.5442 1.1046 1.1061 1.1059 1.1042 1.1043 1.1062 1.1051 1.1064 1.104 1.4153 1.4159 1.4126 1.0946 1.4126 1.0957 1.4148 1.0952 1.4144 1.0951 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 8 4 8 8 5 6 7 6 7 7 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 114.1809 99.3895 100.006 114.4041 113.9622 113.1196 106.4406 106.372 110.2178 110.914 111.3332 111.3302 111.3972 108.8326 111.9619 108.1001 108.6448 107.766 111.3813 111.2257 108.8682 108.3465 108.3996 108.5381 112.0698 108.7245 111.4277 107.6566 108.7729 108.0396 121.7617 117.4522 120.7707 119.3663 120.2702 120.334 119.4796 119.7112 120.7918 120.1651 119.7474 120.0851 120.0468 119.8037 120.1475 120.1606 119.9106 119.9247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 2 3 3 3 8 8 8 2 2 3 3 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 10 10 1 1 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 6 7 5 6 7 5 6 7 9 10 9 10 9 10 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 173.7996 -67.8669 52.9438 -64.1313 54.2022 175.0129 68.6055 -173.0609 -52.2502 -29.6631 148.9199 -151.9115 26.6715 75.1377 -106.2793 58.7359 177.8266 -63.1511 -56.5655 62.5252 -178.4525 178.8732 -62.0361 56.9862 65.5772 -55.3994 -174.9489 -179.0787 59.9447 -59.6048 -54.5157 -175.4923 64.9582 63.0151 -178.1025 -59.1368 -54.8649 64.0174 -177.0169 -179.1918 -60.3094 58.6563 179.5002 1.4701 0.9637 -177.0664 -179.7339 -1.2406 -1.1361 177.3572 -0.068 -179.5046 177.9607 -1.4758 0.4114 179.8833 -178.0652 1.4067 -0.6464 -179.9004 178.7883 -0.4658 0.4727 179.7266 -178.9974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.07856419999996 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,2,3,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:27P4FO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.568228 0.000000 1.495206 2.472615 0.000000 1.838968 2.738308 2.714503 0.000000 2.752494 4.060642 3.230517 1.532055 0.000000 2.752381 3.185799 3.094064 1.531993 2.507032 0.000000 2.752660 3.130209 4.014347 1.532113 2.506868 2.506910 0.000000 1.751374 2.719092 2.773636 2.876925 3.246457 4.222670 3.246564 0.000000 2.743540 3.063906 3.982445 3.671458 4.240925 5.021202 3.453967 1.402114 0.000000 2.743170 3.979207 3.222670 3.671140 3.453554 5.020917 4.240804 1.401981 2.415950 0.000000 4.042943 4.437736 5.155727 4.873779 5.169174 6.305265 4.545965 2.428551 1.395032 2.789825 0.000000 4.042516 5.112565 4.594022 4.873470 4.545510 6.304944 5.169179 2.428313 2.789729 1.394850 2.416025 0.000000 4.555401 5.297850 5.403954 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1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74221 1.22734 0.95353 1.02595 1.03461 0.22623 1.83487 1.82712 1.83612 0.16303 0.16601 0.16338 0.64790 0.52803 0.64022 0.28426 0.23534 0.17847 1.13091 0.86140 1.00854 0.95752 1.36773 1.20585 1.38374 0.50478 0.42416 0.52220 1.13250 0.85920 0.94877 1.00279 1.18637 1.14688 1.06999 0.45405 0.47744 0.36299 1.17428 0.81405 0.70650 0.60723 0.87591 0.87161 0.87287 0.08148 0.07041 0.05912 1.17421 0.81426 0.72329 0.69513 0.93232 0.85253 0.94107 0.21691 0.11447 0.24712 1.17421 0.81426 0.72423 0.68959 0.84504 0.93664 0.94302 0.10601 0.22247 0.21901 1.17421 0.81426 0.72207 0.69368 0.93298 0.92209 0.87187 0.22522 0.21027 0.14547 1.17420 0.81396 0.73177 0.59487 0.91770 0.90794 0.86215 -0.00273 0.06993 0.14631 1.17437 0.81399 0.75548 0.52740 0.91896 0.89642 0.80833 -0.00036 0.21306 0.16291 1.17438 0.81398 0.75726 0.52899 0.91647 0.88763 0.81603 0.01126 0.16936 0.21758 1.17438 0.81411 0.75651 0.50988 0.91288 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AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,2,3,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:27P4FO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.770401 0.000000 1.594215 2.826316 0.000000 1.916699 2.813409 2.956391 0.000000 2.784830 4.172649 3.393653 1.549379 0.000000 2.783283 3.206931 3.296108 1.548950 2.552096 0.000000 2.846780 3.098954 4.250326 1.544230 2.554611 2.554210 0.000000 1.855422 2.778202 2.895989 3.147870 3.574847 4.433167 3.476985 0.000000 2.865386 3.049320 4.148810 3.835378 4.464593 5.140343 3.578206 1.415344 0.000000 2.805306 4.037266 3.223006 4.069462 4.012640 5.348590 4.615655 1.415934 2.461425 0.000000 4.171796 4.418183 5.297848 5.110559 5.504570 6.492674 4.760984 2.441204 1.412588 2.832574 0.000000 4.131865 5.148743 4.613110 5.287407 5.145061 6.657929 5.579197 2.443125 2.835321 1.412589 2.452181 0.000000 4.672194 5.303169 5.487424 5.719152 5.790619 7.146707 5.637607 2.817623 2.450653 2.448834 1.414834 1.414416 0.000000 2.949418 4.508181 2.993084 2.206727 1.104645 2.790706 3.522242 3.907416 5.032734 4.089258 6.062233 5.307318 6.175909 0.000000 3.783979 4.978777 4.401418 2.174928 1.106054 2.800026 2.800847 4.584790 5.325313 5.050057 6.328336 6.097848 6.663809 1.789628 0.000000 3.000940 4.467672 3.749445 2.214809 1.105945 3.527385 2.808535 3.160389 3.977111 3.403611 4.806161 4.343888 4.958480 1.795689 1.786886 0.000000 3.014023 2.785057 3.627590 2.205790 3.521438 1.104174 2.779468 4.678684 5.194117 5.766436 6.593984 7.052098 7.404697 3.818815 3.804783 4.388910 0.000000 2.913218 3.575739 2.843810 2.203947 2.814466 1.104332 3.519041 4.684796 5.617412 5.395378 6.953492 6.776086 7.450508 2.600297 3.181624 3.829365 1.790635 0.000000 3.781565 4.208022 4.309043 2.175135 2.776295 1.106218 2.825447 5.293039 5.924641 6.172352 7.228472 7.431425 7.890898 3.105437 2.567115 3.802160 1.792765 1.794454 0.000000 3.079978 3.493220 4.569892 2.210950 2.792229 3.528534 1.105100 3.071299 2.953393 4.126964 3.938022 4.876109 4.794578 3.815557 3.128840 2.591634 3.814274 4.384681 3.828862 0.000000 3.829200 4.094419 5.097901 2.169243 2.814673 2.783433 1.106370 4.517988 4.606654 5.563101 5.698895 6.492484 6.548383 3.824130 2.607195 3.178241 3.093160 3.812829 2.601194 1.785214 0.000000 3.034232 2.619341 4.483158 2.202093 3.522458 2.810762 1.104033 3.726016 3.588157 5.038382 4.831889 5.983939 5.896781 4.379419 3.822366 3.819314 2.582388 3.808853 3.204344 1.795944 1.788704 0.000000 3.011048 2.620720 4.455945 3.741984 4.678208 4.887678 3.191591 2.182444 1.094556 3.451808 2.180642 3.929371 3.444016 5.354723 5.431770 4.374418 4.745909 5.508934 5.637727 2.718232 4.203599 2.902736 0.000000 2.898999 4.379562 2.780181 4.144930 3.875820 5.256278 5.012228 2.177931 3.449026 1.095722 3.927806 2.186485 3.446757 3.656124 4.934117 3.403393 5.786924 5.089501 6.077758 4.691178 5.895266 5.518139 4.349548 0.000000 5.039910 5.005144 6.260256 5.846472 6.339274 7.194307 5.251593 3.434278 2.174890 3.927698 1.095211 3.444394 2.180543 6.991287 7.078209 5.652355 7.195921 7.755057 7.881704 4.393965 6.122655 5.188796 2.508928 5.022772 0.000000 4.980414 6.119305 5.210424 6.117296 5.776493 7.455809 6.523981 3.436168 3.930423 2.175441 3.444846 1.095144 2.180780 5.798967 6.707120 4.941715 7.927813 7.469868 8.207743 5.826725 7.390288 7.000429 5.024341 2.517952 4.349595 0.000000 5.767781 6.351524 6.545893 6.772408 6.774648 8.220995 6.612878 3.913308 3.442052 3.440787 2.179060 2.178836 1.095686 7.164677 7.602442 5.878671 8.480911 8.535363 8.937393 5.705179 7.477297 6.868881 4.348027 4.352800 2.510221 2.511027 0.000000 1.2045721 0.4611702 0.4484576 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5747 LenP2D= 19038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.13D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -904.486084231323 -904.254600692880 0.231483538443 -904.709720215380 -0.455119522500 -904.914952724532 -0.205232509152 -904.948159210508 -0.033206485976 -904.950700543106 -0.002541332598 -904.951372303676 -0.000671760570 -904.951521868468 -0.000149564792 -904.951539232390 -0.000017363921 -904.951542258800 -0.000003026410 -904.951504512593 0.000037746207 -904.951504664941 -0.000000152348 -904.951504663017 0.000000001924 -904.951504811340 -0.000000148323 -904.951504821009 -0.000000009669 -904.951504821139 -0.000000000130 -904.951504821193 -0.000000000054 -904.951504821189 0.000000000004 -904.951504821 18 9.023933071983e+02 -4.065952605934e+03 1.289664933011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11741148e+00 -5.51684516e-01 -1.82318397e+00 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 15 9 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004084673 -0.084040130 -0.043631356 -0.014428606 0.112939425 -0.019880943 -0.023385044 -0.039355579 0.102575094 -0.013042220 -0.002263171 -0.029091671 0.004558547 -0.003447912 0.005263577 -0.003077666 0.004305688 0.008314355 0.000967880 0.002957130 -0.005043925 0.036622987 0.009729054 -0.007775950 -0.003367129 0.007579088 -0.004163688 -0.007508252 -0.008252546 0.008250996 0.003986364 0.007802856 -0.006738550 0.003276337 -0.007932843 0.002845830 0.011531570 -0.001656338 -0.002925779 -0.002148587 -0.003256569 0.006062291 -0.005153902 -0.000229793 -0.004189374 0.007241971 -0.001283849 -0.002677405 -0.003747068 0.006513398 -0.000284684 -0.000719371 -0.002283933 0.005670065 -0.000818745 -0.003089950 -0.006231977 0.007347690 -0.001786747 -0.002227090 -0.004504127 -0.002525963 -0.003217755 -0.002517832 0.007532007 -0.002097376 -0.002728712 0.006007671 -0.001545714 -0.003830671 -0.002439907 0.005150692 0.002672356 0.004333574 -0.003433884 0.002334655 -0.005049612 0.002471559 0.006352904 -0.000805049 -0.001447337 0.112939425 0.021935700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -904.997200082271 -904.997345128499 -0.000145046228 -904.997339562433 0.000005566066 -904.997346254425 -0.000006691992 -904.997242583706 0.000103670719 -904.997242163392 0.000000420314 -904.997242753435 -0.000000590043 -904.997242772144 -0.000000018709 -904.997242833715 -0.000000061571 -904.997242834289 -0.000000000574 -904.997242834340 -0.000000000051 -904.997242834359 -0.000000000018 -904.997242834 12 9.010183693632e+02 -3.997060999644e+03 1.256313016127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.465248 -24.246822 -18.736816 -9.949886 -9.940553 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57.379475 57.396140 57.381783 105.846571 135.447610 431.556139 9.010183693632D+02 PT1379.400S Tue May 9 08:21:53 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 26 27 P F O C C C C C C C C C C H H H H H H H H H H H H H H 1.285387 -0.366828 -0.640973 -0.133465 -0.711317 -0.674483 -0.712118 -0.216096 -0.270560 -0.292945 -0.227118 -0.222958 -0.223138 0.255660 0.231063 0.235165 0.229566 0.260285 0.214529 0.238756 0.231732 0.232597 0.263404 0.280947 0.243952 0.245483 0.243473 0.00000 -9.93249 -9.93134 -9.92988 -9.92832 -9.92786 -9.90398 -9.90292 -9.89640 -6.43860 -4.65717 -4.65389 -4.65213 -1.04964 -0.87831 -0.79902 -0.75742 -0.70464 -0.69761 -0.63690 -0.63243 -0.59816 -0.56775 -0.54666 -0.50100 -0.47075 -0.43712 -0.42956 -0.42097 -0.40951 -0.40563 -0.39609 -0.39585 -0.36721 -0.35643 -0.35407 -0.34863 -0.33823 -0.33369 -0.33182 -0.32396 -0.31230 -0.31001 -0.30351 -0.29460 -0.25215 -0.24833 -0.24348 -0.22024 -0.07747 -0.05953 -0.02956 0.00459 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74232 1.22718 0.95584 1.02476 1.03616 0.36770 1.83234 1.82422 1.83290 0.16413 0.16666 0.16403 0.60752 0.48684 0.60524 0.30333 0.27017 0.17546 1.13104 0.86139 1.01481 0.95959 1.37536 1.14738 1.37107 0.53337 0.47297 0.54243 1.13272 0.85904 0.96496 1.01451 1.21734 1.09682 0.99628 0.48942 0.47594 0.37324 1.17444 0.81405 0.70958 0.64259 0.85029 0.86491 0.83917 0.09405 0.05799 0.08103 1.17425 0.81429 0.72229 0.70101 0.92699 0.84415 0.93460 0.22153 0.10499 0.23274 1.17424 0.81429 0.72342 0.69962 0.83847 0.93553 0.93329 0.10621 0.22151 0.20863 1.17424 0.81430 0.72214 0.70337 0.92654 0.92303 0.85989 0.21472 0.20652 0.13684 1.17436 0.81403 0.73388 0.62086 0.87195 0.88194 0.85797 0.03777 0.10346 0.12285 1.17441 0.81403 0.75676 0.54202 0.91838 0.87047 0.81499 -0.01267 0.19938 0.16337 1.17442 0.81403 0.75660 0.55010 0.91074 0.85770 0.83257 0.00499 0.17945 0.21437 1.17442 0.81414 0.75648 0.52380 0.90743 0.86535 0.83048 0.01236 0.13817 0.20295 1.17442 0.81415 0.75708 0.52026 0.91029 0.86607 0.82610 0.03048 0.16101 0.15094 1.17444 0.81415 0.75926 0.53261 0.93561 0.84579 0.81318 0.14858 0.06920 0.12580 0.50724 0.24225 0.50774 0.26811 0.50941 0.26147 0.50805 0.25108 0.50668 0.24004 0.50778 0.28092 0.51055 0.25723 0.50754 0.27059 0.50775 0.24764 0.51320 0.21947 0.51080 0.20917 0.51481 0.24726 0.51460 0.24665 0.51490 0.24861 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P F O C C C C C C C C C C H H H H H H H H H H H H H H 1.213197 -0.409422 -0.620263 -0.128101 -0.676850 -0.655216 -0.681590 -0.219061 -0.241136 -0.294967 -0.225578 -0.210799 -0.218638 0.250510 0.224153 0.229117 0.240865 0.253278 0.211298 0.232215 0.221866 0.244603 0.267322 0.280028 0.237934 0.238747 0.236487 0.00000 8.04610437e-01 -7.25364489e-01 -1.82576127e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0451 -1.8437 -4.6406 5.3960 -72.9541 -85.9583 -93.3058 1.6187 6.3676 -3.8560 11.1186 -1.8856 -9.2331 1.6187 6.3676 -3.8560 59.6888 5.5612 -26.4871 18.5119 -5.1166 -18.2337 21.3108 7.6792 -3.8275 -12.8519 -2299.1423 -603.1856 -729.0119 -53.6775 -52.8322 -27.5613 2.0829 -6.7942 31.7880 -505.7358 -539.6243 -197.4054 -17.4044 -7.0958 -10.5136 0 -904.9972428 9.119E-9 5.609E-5 8.2664321,-1.4018697,-6.8645623,1.2034753,4.7341721,-2.8668138 C01 [X(C10H14F1O1P1)] 0.8046104 -0.7253645 -1.8257613 @ 0.000018691 0.000266980 -0.000216719 -0.000009127 -0.000088291 0.000023530 -0.000050826 -0.000095181 0.000214764 -0.000101393 -0.000066677 -0.000037654 -0.000006779 0.000029782 -0.000004608 0.000035249 0.000001512 -0.000004573 -0.000018406 0.000006425 0.000036161 0.000188178 -0.000035677 -0.000019576 -0.000067282 0.000011477 0.000004850 -0.000043710 0.000000781 0.000036782 0.000031887 -0.000011210 0.000003333 0.000003057 0.000009646 0.000004655 -0.000021897 0.000013906 -0.000004851 0.000008922 0.000009640 -0.000007886 0.000009326 -0.000011846 0.000000090 0.000000347 -0.000007841 0.000008842 -0.000003278 -0.000007876 -0.000009750 -0.000000588 0.000001408 -0.000011907 -0.000007872 -0.000004748 0.000007583 0.000002493 -0.000007210 -0.000005167 0.000015905 -0.000009050 -0.000012263 0.000008480 -0.000022018 -0.000002849 0.000008562 -0.000012748 -0.000004346 0.000000499 0.000012517 -0.000008253 0.000002217 -0.000002925 0.000002321 0.000002911 0.000012416 0.000001284 -0.000005567 0.000006811 0.000006204 186.07856419999996 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,2,3,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:27P4FO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000041369 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14FOP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.07856419999996 0 1 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,2,3,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:27P4FO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20812.inp" -scrdir="/scratch/" chk=000041369-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 000041369 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 31 19 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 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 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000491 0.000092 0.036350 0.014530 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.625496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 934.7323548939 166 380 166 53 53 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.07856419999996 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,2,3,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:27P4FO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.770402 0.000000 1.594215 2.826317 0.000000 1.916699 2.813409 2.956391 0.000000 2.784830 4.172649 3.393652 1.549379 0.000000 2.783283 3.206932 3.296108 1.548950 2.552096 0.000000 2.846779 3.098954 4.250326 1.544230 2.554611 2.554211 0.000000 1.855423 2.778202 2.895990 3.147871 3.574847 4.433167 3.476984 0.000000 2.865387 3.049320 4.148810 3.835378 4.464593 5.140344 3.578206 1.415344 0.000000 2.805307 4.037266 3.223007 4.069463 4.012640 5.348590 4.615655 1.415934 2.461424 0.000000 4.171796 4.418183 5.297848 5.110559 5.504569 6.492674 4.760983 2.441204 1.412587 2.832574 0.000000 4.131865 5.148743 4.613110 5.287407 5.145061 6.657929 5.579197 2.443125 2.835320 1.412589 2.452182 0.000000 4.672195 5.303169 5.487425 5.719152 5.790619 7.146708 5.637607 2.817623 2.450653 2.448834 1.414835 1.414415 0.000000 2.949418 4.508182 2.993084 2.206728 1.104645 2.790706 3.522242 3.907416 5.032734 4.089258 6.062233 5.307319 6.175909 0.000000 3.783979 4.978777 4.401418 2.174928 1.106055 2.800026 2.800847 4.584790 5.325313 5.050057 6.328336 6.097848 6.663810 1.789628 0.000000 3.000939 4.467672 3.749445 2.214809 1.105944 3.527385 2.808535 3.160389 3.977111 3.403612 4.806161 4.343888 4.958481 1.795688 1.786886 0.000000 3.014022 2.785057 3.627590 2.205790 3.521438 1.104174 2.779468 4.678684 5.194117 5.766436 6.593983 7.052098 7.404697 3.818815 3.804783 4.388910 0.000000 2.913218 3.575739 2.843810 2.203947 2.814466 1.104331 3.519040 4.684795 5.617412 5.395378 6.953491 6.776086 7.450509 2.600297 3.181624 3.829365 1.790635 0.000000 3.781565 4.208023 4.309043 2.175135 2.776296 1.106219 2.825448 5.293039 5.924642 6.172353 7.228472 7.431426 7.890899 3.105437 2.567115 3.802160 1.792766 1.794454 0.000000 3.079978 3.493220 4.569892 2.210950 2.792229 3.528535 1.105099 3.071299 2.953393 4.126964 3.938021 4.876109 4.794578 3.815557 3.128840 2.591634 3.814274 4.384680 3.828863 0.000000 3.829200 4.094419 5.097901 2.169242 2.814673 2.783433 1.106371 4.517988 4.606655 5.563102 5.698895 6.492484 6.548384 3.824129 2.607195 3.178241 3.093159 3.812828 2.601194 1.785214 0.000000 3.034233 2.619341 4.483158 2.202093 3.522459 2.810763 1.104034 3.726016 3.588157 5.038382 4.831888 5.983939 5.896781 4.379419 3.822366 3.819314 2.582388 3.808853 3.204345 1.795943 1.788704 0.000000 3.011048 2.620719 4.455945 3.741983 4.678208 4.887678 3.191590 2.182443 1.094556 3.451807 2.180641 3.929371 3.444016 5.354722 5.431769 4.374417 4.745908 5.508933 5.637727 2.718231 4.203599 2.902735 0.000000 2.898999 4.379562 2.780181 4.144930 3.875820 5.256278 5.012228 2.177931 3.449026 1.095723 3.927806 2.186485 3.446758 3.656124 4.934117 3.403392 5.786924 5.089500 6.077759 4.691178 5.895266 5.518139 4.349547 0.000000 5.039910 5.005143 6.260256 5.846472 6.339274 7.194307 5.251593 3.434277 2.174889 3.927697 1.095210 3.444394 2.180542 6.991287 7.078209 5.652355 7.195921 7.755056 7.881704 4.393964 6.122655 5.188795 2.508928 5.022772 0.000000 4.980415 6.119305 5.210424 6.117296 5.776492 7.455809 6.523980 3.436167 3.930422 2.175441 3.444846 1.095144 2.180779 5.798967 6.707120 4.941715 7.927813 7.469868 8.207743 5.826725 7.390288 7.000429 5.024340 2.517952 4.349595 0.000000 5.767781 6.351524 6.545894 6.772408 6.774648 8.220995 6.612878 3.913308 3.442052 3.440787 2.179061 2.178835 1.095686 7.164677 7.602442 5.878671 8.480911 8.535362 8.937394 5.705179 7.477298 6.868881 4.348027 4.352800 2.510222 2.511026 0.000000 C10H14FOP C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.07856419999996 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,2,3,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:27P4FO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2045721 0.4611702 0.4484575 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= 6105 NPrTT= 30204 LenC2= 5747 LenP2D= 19038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.13D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -904.537181642202 -904.184472395221 0.352709246980 -904.639171942481 -0.454699547259 -904.917766041920 -0.278594099439 -904.981130714842 -0.063364672922 -904.995137805851 -0.014007091009 -904.996740048257 -0.001602242406 -904.997110005266 -0.000369957010 -904.997137880432 -0.000027875165 -904.997141186542 -0.000003306111 -904.997208024985 -0.000066838443 -904.997205723910 0.000002301076 -904.997208690791 -0.000002966882 -904.997208629103 0.000000061689 -904.997208726321 -0.000000097219 -904.997208728579 -0.000000002258 -904.997208728809 -0.000000000230 -904.997208728827 -0.000000000018 -904.997208728802 0.000000000025 -904.997208729 19 9.010186461046e+02 -3.997061671977e+03 1.256313462250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407248. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.13D-15 1.19D-09 XBig12= 2.47D+02 8.84D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.13D-15 1.19D-09 XBig12= 7.80D+01 1.71D+00. 81 vectors produced by pass 2 Test12= 7.13D-15 1.19D-09 XBig12= 2.08D-01 6.89D-02. 81 vectors produced by pass 3 Test12= 7.13D-15 1.19D-09 XBig12= 5.00D-05 7.89D-04. 46 vectors produced by pass 4 Test12= 7.13D-15 1.19D-09 XBig12= 7.54D-09 1.02D-05. 7 vectors produced by pass 5 Test12= 7.13D-15 1.19D-09 XBig12= 1.18D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.19D-09 XBig12= 6.12D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 379 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.825 -3.492 127.931 -7.425 -7.689 93.250 271.903 -13.631 280.521 -24.613 -25.085 162.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1251.500S Tue May 9 08:27:18 2017 -76.46523 -24.24680 -18.73681 -9.94988 -9.94054 -9.93248 -9.93133 -9.92987 -9.92831 -9.92785 -9.90398 -9.90293 -9.89641 -6.43859 -4.65715 -4.65388 -4.65211 -1.04963 -0.87831 -0.79901 -0.75742 -0.70463 -0.69761 -0.63690 -0.63244 -0.59815 -0.56775 -0.54666 -0.50100 -0.47075 -0.43712 -0.42955 -0.42097 -0.40951 -0.40564 -0.39608 -0.39584 -0.36721 -0.35643 -0.35406 -0.34862 -0.33823 -0.33369 -0.33182 -0.32396 -0.31230 -0.31001 -0.30351 -0.29460 -0.25215 -0.24832 -0.24347 -0.22024 -0.07746 -0.05953 -0.02955 0.00460 0.04614 0.06331 0.07661 0.09529 0.10128 0.10473 0.10965 0.11704 0.11994 0.12766 0.13637 0.14226 0.15345 0.15685 0.16356 0.16590 0.17415 0.19235 0.19994 0.20284 0.20997 0.22704 0.23478 0.25383 0.25783 0.26944 0.27526 0.27769 0.29482 0.31042 0.31860 0.32405 0.33178 0.34769 0.35064 0.35820 0.36994 0.37151 0.37597 0.38757 0.39179 0.39833 0.40306 0.42597 0.43370 0.44637 0.46749 0.47808 0.48747 0.49864 0.52597 0.55030 0.58119 0.59088 0.59738 0.60205 0.61826 0.64878 0.70255 0.72829 0.73363 0.78829 0.80037 0.81602 0.85462 0.87506 0.88250 0.90818 0.92923 0.95212 0.96177 0.97549 0.98617 1.00878 1.01366 1.03501 1.05504 1.07273 1.09460 1.11295 1.13625 1.14616 1.16037 1.18042 1.22691 1.23935 1.27016 1.28858 1.33277 1.47702 1.56336 1.79436 4.69951 4.78802 4.79607 6.36507 22.29647 22.49494 22.52325 22.53153 22.61038 22.61804 22.63806 22.64510 22.65852 22.75349 41.52044 52.93534 166.74223 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P F O C C C C C C C C C C H H H H H H H H H H H H H H 1.213838 -0.409527 -0.620250 -0.128480 -0.676788 -0.655127 -0.681763 -0.219360 -0.241061 -0.294895 -0.225566 -0.210789 -0.218675 0.250514 0.224156 0.229106 0.240833 0.253288 0.211322 0.232249 0.221900 0.244643 0.267299 0.279986 0.237909 0.238743 0.236495 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P F O C C C C C C C C C C 1.213838 -0.409527 -0.620250 -0.128480 0.026988 0.050316 0.017029 -0.219360 0.026238 -0.014909 0.012344 0.027954 0.017820 0.00000 -7.15357046e-01 1.15968097e+00 1.62812589e+00 1.67825065e+02 -3.49178965e+00 1.27931484e+02 -7.42525295e+00 -7.68909692e+00 9.32502587e+01 -15.1298 -0.0017 -0.0013 -0.0012 6.9366 10.3259 41.9202 46.6233 72.9468 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 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