Gaussian 09 GINC-KIMIK2019 CBGUSER 000221897 EM64L-G09RevD.01 1-Dec-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 180.11589999999995 0 1 AuxInfo=1/0/N:14,13,12,8,9,6,7,10,5,4,11,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7s8;s1;s2s3s5;s10;s2;s12;s6;s7;s8;s9;s10;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10512.inp" -scrdir="/scratch/" chk=000221897.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 000221897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 12 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 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 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 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 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 12 12 13 13 13 14 14 4 10 11 13 11 5 7 6 11 8 15 9 16 9 17 18 12 19 20 14 21 22 23 24 25 26 1.3595 1.468 1.3916 1.4506 1.2085 1.419 1.4081 1.4058 1.471 1.3929 1.0958 1.3924 1.0844 1.4024 1.0874 1.0918 1.4976 1.1046 1.1046 1.3293 1.0992 1.0944 1.0949 1.0943 1.082 1.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 1 1 5 4 4 6 5 5 8 4 4 9 6 6 9 7 7 8 1 1 1 12 12 19 2 2 3 10 10 14 2 2 2 22 22 23 12 12 25 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 10 13 5 7 7 6 11 11 8 15 15 9 16 16 9 17 17 8 18 18 12 19 20 19 20 20 3 5 5 14 21 21 22 23 24 23 24 24 25 26 26 119.064 116.067 113.8624 125.0631 121.0745 118.3059 120.3035 121.3906 120.8737 118.7023 120.424 118.9095 121.0894 120.0011 119.9121 120.0984 119.9895 120.9244 119.5208 119.5547 102.3004 108.572 108.5776 112.9013 112.8953 111.0747 120.2468 109.5788 130.1744 123.105 113.6249 123.2701 109.3529 109.8375 102.6434 110.5641 112.0784 112.0632 122.7082 124.4148 112.877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 4 13 13 11 11 11 1 1 7 7 1 1 5 5 4 4 11 11 4 4 6 6 5 5 15 15 4 4 16 16 6 6 17 17 1 1 19 19 20 20 10 10 21 21 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 4 4 10 10 10 11 11 13 13 13 5 5 5 5 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 5 7 12 19 20 3 5 22 23 24 6 11 6 11 9 16 9 16 8 15 8 15 2 3 2 3 9 17 9 17 8 18 8 18 7 18 7 18 14 21 14 21 14 21 25 26 25 26 -179.9977 0.0087 179.9508 -60.4829 60.389 0.3189 -179.7429 64.8904 -56.6089 -175.9611 -179.9984 0.0107 -0.0046 -179.9954 179.9991 0.0006 0.006 -179.9925 -0.0015 179.9991 179.9893 -0.0102 -179.6085 0.3217 0.401 -179.6689 0.006 -179.9937 -179.9945 0.0058 -0.0014 179.9987 179.9971 -0.0028 -0.0046 179.9954 179.9951 -0.005 179.9514 -0.054 63.4652 -116.5402 -63.5584 116.4362 179.9945 -0.0015 0.0004 -179.9956 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 3.00e-01 1.00e-07 1.00e-06 125 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5405 LenP2D= 18213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.37D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00174 0.00206 0.00931 0.01694 0.01770 0.01836 0.01890 0.02008 0.02074 0.02075 0.02099 0.02116 0.02123 0.02147 0.02525 0.03009 0.03609 0.06015 0.06669 0.07091 0.10087 0.10505 0.11132 0.13328 0.14010 0.14093 0.15425 0.15969 0.16001 0.16010 0.16024 0.16050 0.16108 0.16810 0.20257 0.21567 0.22027 0.22954 0.23263 0.23973 0.24933 0.27685 0.29389 0.30671 0.32808 0.33165 0.33286 0.33662 0.33950 0.34194 0.34286 0.34386 0.34559 0.34633 0.35135 0.35502 0.35742 0.36038 0.38050 0.38225 0.40127 0.41936 0.44192 0.45140 0.45906 0.47668 0.49115 0.51860 0.55609 0.61291 0.90971 RFO step: Lambda=-4.57211905D-08. 1 2 3 0.00143352 0.00000262 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 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 2.62948 2.80176 2.67373 2.79353 2.36691 2.71069 2.68481 2.68448 2.81887 2.66103 2.06500 2.66360 2.06566 2.67004 2.06798 2.07088 2.84459 2.10040 2.09454 2.56015 2.07411 2.08486 2.08550 2.07769 2.06928 2.07365 2.06625 2.00352 2.04793 2.14624 2.08874 2.06851 2.12687 2.08753 2.12352 2.05464 2.10501 2.10120 2.10171 2.08024 2.08106 2.09833 2.10380 2.10318 2.08197 2.09804 1.86070 1.89341 1.92830 1.93525 1.94412 1.90137 2.11761 1.92838 2.23702 2.16262 2.00908 2.11128 1.92701 1.92923 1.82918 1.89948 1.93916 1.93946 2.11770 2.12835 2.03713 3.08454 -0.08203 -3.07369 -0.98861 1.09453 -0.01401 3.10950 1.03740 -1.06530 3.12689 3.09825 -0.06895 -0.01923 3.09676 -3.10803 0.02355 0.00803 3.13961 0.01778 -3.13036 -3.09879 0.03625 2.87799 -0.28325 -0.28949 2.83247 -0.00471 3.13398 -3.13957 -0.00087 0.00534 -3.14026 -3.12636 0.01122 -0.00708 3.13856 3.13741 -0.00013 -2.34126 0.82206 1.88420 -1.23566 -0.23641 2.92691 -3.09721 0.04624 0.02144 -3.11830 0.00008 -0.00002 0.00002 -0.00004 -0.00005 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00027 -0.00004 0.00004 -0.00017 -0.00011 -0.00004 -0.00011 0.00004 -0.00001 0.00002 0.00000 0.00012 -0.00003 -0.00003 0.00001 0.00001 -0.00010 0.00003 0.00002 0.00012 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00020 0.00006 -0.00021 0.00003 0.00019 -0.00005 0.00003 0.00002 -0.00006 -0.00003 0.00008 -0.00016 0.00022 -0.00006 0.00003 0.00004 -0.00007 0.00005 -0.00002 -0.00003 0.00009 0.00007 -0.00004 -0.00004 -0.00002 -0.00006 0.00012 -0.00012 -0.00001 -0.00001 0.00030 -0.00029 0.00012 0.00009 0.00006 -0.00009 -0.00012 -0.00006 -0.00017 -0.00005 0.00022 0.00103 0.00112 -0.00085 -0.00081 -0.00086 0.00021 0.00015 -0.00001 -0.00004 -0.00005 0.00004 0.00003 -0.00004 -0.00006 -0.00007 0.00002 0.00002 0.00011 0.00002 0.00006 0.00004 0.00008 -0.00030 -0.00035 -0.00031 -0.00037 0.00001 0.00008 -0.00003 0.00003 0.00002 0.00001 -0.00007 -0.00008 -0.00004 -0.00003 -0.00010 -0.00009 0.00029 0.00025 0.00017 0.00013 0.00029 0.00024 -0.00010 0.00007 -0.00005 0.00012 0.00006 -0.00004 0.00003 -0.00004 -0.00001 0.00003 0.00000 -0.00005 0.00007 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00007 -0.00001 0.00000 -0.00006 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00006 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00009 0.00006 0.00003 -0.00004 0.00005 -0.00001 -0.00008 0.00002 0.00006 0.00007 -0.00012 0.00005 -0.00005 -0.00005 0.00004 -0.00003 0.00008 0.00000 0.00001 0.00007 -0.00009 0.00077 0.00095 -0.00084 -0.00090 -0.00086 -0.00028 -0.00028 -0.00073 -0.00063 -0.00064 0.00022 0.00010 0.00004 -0.00009 -0.00020 -0.00013 -0.00001 0.00007 -0.00005 -0.00007 0.00007 0.00005 -0.00080 -0.00080 -0.00093 -0.00093 0.00003 -0.00007 0.00005 -0.00004 -0.00001 0.00006 -0.00009 -0.00001 0.00001 -0.00007 0.00010 0.00002 -0.00007 -0.00020 -0.00006 -0.00019 -0.00006 -0.00019 -0.00019 -0.00021 -0.00005 -0.00007 0.00033 -0.00008 0.00008 -0.00022 -0.00012 -0.00001 -0.00012 0.00000 0.00006 0.00004 -0.00001 0.00011 -0.00003 -0.00006 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00005 0.00000 0.00002 0.00004 0.00003 0.00000 -0.00001 -0.00020 0.00002 -0.00018 0.00002 0.00016 -0.00005 0.00004 0.00000 -0.00005 0.00003 0.00002 -0.00014 0.00020 -0.00007 0.00004 0.00002 -0.00006 0.00004 -0.00001 -0.00002 0.00000 0.00013 -0.00001 -0.00008 0.00003 -0.00007 0.00005 -0.00010 0.00005 0.00006 0.00017 -0.00023 0.00007 0.00004 0.00011 -0.00012 -0.00004 -0.00005 -0.00016 0.00002 0.00014 0.00179 0.00207 -0.00169 -0.00171 -0.00172 -0.00008 -0.00013 -0.00074 -0.00067 -0.00069 0.00027 0.00012 0.00000 -0.00015 -0.00027 -0.00011 0.00001 0.00017 -0.00003 -0.00001 0.00012 0.00013 -0.00110 -0.00115 -0.00124 -0.00130 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00007 -0.00016 -0.00009 -0.00003 -0.00010 0.00000 -0.00007 0.00022 0.00005 0.00011 -0.00006 0.00023 0.00005 -0.00029 -0.00014 -0.00010 0.00005 2.62981 2.80167 2.67381 2.79331 2.36679 2.71067 2.68469 2.68448 2.81893 2.66107 2.06499 2.66371 2.06563 2.66998 2.06799 2.07088 2.84456 2.10042 2.09456 2.56020 2.07411 2.08487 2.08554 2.07772 2.06928 2.07364 2.06605 2.00353 2.04775 2.14627 2.08890 2.06846 2.12691 2.08753 2.12347 2.05467 2.10503 2.10106 2.10191 2.08017 2.08110 2.09835 2.10373 2.10321 2.08195 2.09801 1.86070 1.89354 1.92828 1.93517 1.94415 1.90131 2.11766 1.92829 2.23707 2.16269 2.00925 2.11104 1.92708 1.92927 1.82929 1.89936 1.93913 1.93940 2.11755 2.12838 2.03726 3.08633 -0.07995 -3.07538 -0.99032 1.09281 -0.01409 3.10937 1.03666 -1.06597 3.12620 3.09852 -0.06883 -0.01923 3.09661 -3.10830 0.02344 0.00804 3.13978 0.01776 -3.13037 -3.09868 0.03638 2.87689 -0.28440 -0.29073 2.83116 -0.00467 3.13399 -3.13955 -0.00088 0.00535 -3.14019 -3.12651 0.01113 -0.00712 3.13846 3.13742 -0.00020 -2.34104 0.82211 1.88431 -1.23572 -0.23619 2.92696 -3.09749 0.04610 0.02134 -3.11825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.005697 0.001434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.225010e-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 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 12 12 13 13 13 14 14 4 10 11 13 11 5 7 6 11 8 15 9 16 9 17 18 12 19 20 14 21 22 23 24 25 26 1.3915 1.4826 1.4149 1.4783 1.2525 1.4344 1.4207 1.4206 1.4917 1.4082 1.0927 1.4095 1.0931 1.4129 1.0943 1.0959 1.5053 1.1115 1.1084 1.3548 1.0976 1.1033 1.1036 1.0995 1.095 1.0973 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 11 1 1 5 4 4 6 5 5 8 4 4 9 6 6 9 7 7 8 1 1 1 12 12 19 2 2 3 10 10 14 2 2 2 22 22 23 12 12 25 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 10 13 5 7 7 6 11 11 8 15 15 9 16 16 9 17 17 8 18 18 12 19 20 19 20 20 3 5 5 14 21 21 22 23 24 23 24 24 25 26 26 118.3875 114.793 117.3378 122.9707 119.6762 118.5168 121.8607 119.6064 121.6687 117.7221 120.6082 120.3897 120.419 119.1889 119.2358 120.2252 120.5387 120.5031 119.2879 120.2087 106.6101 108.4844 110.4832 110.8815 111.3897 108.9407 121.3304 110.4881 128.172 123.9093 115.1115 120.9673 110.4096 110.5369 104.8042 108.8321 111.1059 111.1228 121.3355 121.9457 116.7187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 4 4 4 13 13 11 11 11 1 1 7 7 1 1 5 5 4 4 11 11 4 4 6 6 5 5 15 15 4 4 16 16 6 6 17 17 1 1 19 19 20 20 10 10 21 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 4 4 10 10 10 11 11 13 13 13 5 5 5 5 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 5 7 12 19 20 3 5 22 23 24 6 11 6 11 9 16 9 16 8 15 8 15 2 3 2 3 9 17 9 17 8 18 8 18 7 18 7 18 14 21 14 21 14 21 25 26 25 176.7311 -4.6997 -176.1095 -56.6432 62.7119 -0.8029 178.1615 59.4389 -61.0375 179.1577 177.5167 -3.9506 -1.1017 177.4311 -178.0769 1.3493 0.4602 179.8864 1.0189 -179.3563 -177.5478 2.077 164.8964 -16.2288 -16.5864 162.2884 -0.27 179.5641 -179.8841 -0.05 0.3061 -179.9238 -179.1271 0.643 -0.4059 179.826 179.7605 -0.0075 -134.1444 47.1007 107.9568 -70.7981 -13.5455 167.6996 -177.4568 2.6491 1.2283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:14,13,12,8,9,6,7,10,5,4,11,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7s8;s1;s2s3s5;s10;s2;s12;s6;s7;s8;s9;s10;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.085085 0.000000 2.585138 2.256350 0.000000 1.359516 3.670488 2.981901 0.000000 2.328689 2.339251 2.432636 1.419025 0.000000 3.619651 2.671850 3.661433 2.425237 1.405806 0.000000 2.455681 4.798187 4.386271 1.408067 2.461486 2.812583 0.000000 4.149170 4.064228 4.858168 2.793940 2.434328 1.392867 2.431561 0.000000 3.691711 4.937551 5.141416 2.411829 2.813612 2.419723 1.392372 1.402421 0.000000 1.467970 5.552433 3.908210 2.437666 3.696720 4.860382 2.884496 5.095966 4.275057 0.000000 2.711358 1.391574 1.208479 2.506757 1.470965 2.508831 3.804099 3.787010 4.284505 4.174508 0.000000 2.309662 6.017406 3.980335 3.608444 4.611903 5.928981 4.326032 6.386671 5.701901 1.497629 4.640088 0.000000 5.033813 1.450605 2.650444 4.904765 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0.00925 0.39382 0.00626 -0.03747 -0.00634 0.00440 -0.05092 -0.00963 -0.00128 -0.00264 0.00076 0.07611 0.01695 -0.00097 0.02188 0.00618 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S 1.13232 0.85928 0.94838 0.90114 0.98406 1.17172 1.28975 0.15452 0.34043 0.46029 1.13233 0.85935 0.94565 0.88180 1.18359 0.99443 1.26526 0.37553 0.17938 0.48012 1.13244 0.85920 0.97375 0.83588 1.11724 1.27751 1.01722 0.23608 0.38197 0.36837 1.17440 0.81380 0.77874 0.29164 0.79579 0.96019 0.80010 -0.06023 -0.00559 0.18326 1.17423 0.81385 0.74766 0.46786 0.92789 0.88654 0.83672 -0.13073 -0.02027 0.24194 1.17439 0.81396 0.75675 0.55170 0.93030 0.95212 0.73076 0.10388 0.06628 0.21662 1.17427 0.81413 0.74753 0.50488 0.93852 0.91207 0.81264 0.06969 0.11399 0.28430 1.17434 0.81415 0.75084 0.51670 0.94087 0.91442 0.78275 0.14499 -0.03634 0.24787 1.17441 0.81408 0.75777 0.52533 0.92328 0.94604 0.74103 -0.01596 0.12095 0.23025 1.17439 0.81411 0.75245 0.63875 0.79222 0.84413 0.97083 0.05913 0.09399 0.18858 1.17450 0.81381 0.80189 0.20233 0.83571 0.90427 0.75742 0.09353 0.07166 0.16620 1.17446 0.81407 0.76571 0.45438 0.91542 0.93183 0.74578 -0.02433 0.11042 0.21669 1.17434 0.81431 0.75360 0.65689 0.97830 0.69115 0.97815 0.19056 0.06442 0.20121 1.17438 0.81429 0.75309 0.56089 0.94705 0.93718 0.76105 0.13041 0.21134 0.27876 0.51035 0.20992 0.51973 0.22611 0.51876 0.24613 0.51782 0.25217 0.51315 0.26017 0.51314 0.26020 0.50568 0.21371 0.51444 0.24970 0.51335 0.24874 0.51611 0.25701 0.51817 0.25373 0.52071 0.26197 -0.6124 1.9791 -0.1923 2.0806 -74.3959 -67.0191 -84.9581 6.6907 -0.8555 -2.3949 1.0618 8.4386 -9.5004 6.6907 -0.8555 -2.3949 -6.5872 3.0388 50.2913 -20.3102 21.4900 12.1730 -4.5006 1.8675 13.3831 -0.2035 -2324.2182 -1565.3820 -141.8765 -208.6221 42.6879 -124.7529 63.0109 55.6970 92.1972 -664.4186 -504.5145 -328.9071 15.1114 11.2731 -65.2654 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 0 180.11589999999995 AuxInfo=1/0/N:14,13,12,8,9,6,7,10,5,4,11,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7s8;s1;s2s3s5;s10;s2;s12;s6;s7;s8;s9;s10;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.222869 0.000000 2.762261 2.326717 0.000000 1.391463 3.726766 3.047679 0.000000 2.413919 2.388395 2.470482 1.434433 0.000000 3.706788 2.715438 3.690343 2.453829 1.420566 0.000000 2.471107 4.843967 4.452437 1.420738 2.468616 2.816174 0.000000 4.235627 4.117519 4.913244 2.845438 2.470088 1.408157 2.450478 0.000000 3.746495 4.995708 5.211357 2.455880 2.844148 2.433667 1.409519 1.412923 0.000000 1.482626 5.704910 4.123139 2.469009 3.772820 4.922785 2.873552 5.141491 4.283014 0.000000 2.862302 1.414877 1.252515 2.557662 1.491682 2.517318 3.848436 3.823048 4.334863 4.341347 0.000000 2.395837 6.330939 4.367085 3.705490 4.797342 6.097439 4.348733 6.508919 5.753682 1.505294 4.957751 0.000000 5.184694 1.478273 2.699854 4.974371 3.746964 4.181324 6.203721 5.585238 6.453279 6.641903 2.437485 6.992940 0.000000 3.566037 7.432819 5.506351 4.831387 5.956408 7.231083 5.333149 7.575313 6.732334 2.525216 6.110891 1.354772 8.040229 0.000000 4.568470 2.303787 3.915663 3.434253 2.157854 1.092749 3.908782 2.178065 3.430867 5.882197 2.686449 6.955164 3.669146 8.100907 0.000000 2.740784 5.836406 5.162963 2.187692 3.463705 3.909107 1.093099 3.433710 2.164351 2.535268 4.740356 4.031138 7.144231 4.860015 5.001766 0.000000 5.329769 4.734541 5.843205 3.939762 3.458098 2.175300 3.443640 1.094330 2.182940 6.211097 4.691800 7.595840 6.160248 8.648595 2.515436 4.337294 0.000000 4.633787 6.059731 6.290288 3.443371 3.939972 3.430394 2.167699 2.180685 1.095861 4.916880 5.430602 6.420279 7.525189 7.302867 4.343958 2.478728 2.520362 0.000000 2.116248 6.146376 4.617258 2.724609 4.058638 5.062692 2.799296 5.109078 4.135120 1.111483 4.776570 2.166568 7.143874 3.181766 6.060266 2.302342 6.133020 4.645300 0.000000 2.139343 6.161248 4.846821 2.796844 4.150878 5.148286 2.844746 5.179480 4.186808 1.108381 4.892851 2.170578 7.186287 2.679003 6.151040 2.297358 6.201530 4.679695 1.806560 0.000000 2.611416 6.087400 3.916051 3.945916 4.820448 6.181320 4.802674 6.759760 6.163237 2.207458 4.719408 1.097571 6.582502 2.137825 6.940352 4.653686 7.848164 6.920356 2.644078 3.114354 0.000000 5.114263 2.130719 2.663194 5.146369 4.103862 4.767316 6.454270 6.152172 6.874158 6.507414 2.720653 6.678745 1.103258 7.599888 4.413189 7.309089 6.818371 7.956945 7.149461 7.012516 6.279981 0.000000 5.369014 2.132574 2.696560 5.250375 4.093664 4.603940 6.507102 5.994673 6.814930 6.781726 2.734543 7.039760 1.103601 8.154169 4.135935 7.415554 6.590084 7.887617 7.172947 7.467571 6.479957 1.794759 0.000000 6.128377 2.055409 3.769630 5.768865 4.443234 4.574370 6.893047 5.927031 6.956314 7.601540 3.323328 8.027518 1.099466 9.058603 3.840661 7.887653 6.333093 7.987391 8.095565 8.077874 7.658851 1.816477 1.816944 0.000000 4.434479 8.066531 6.009354 5.766241 6.796884 8.125583 6.368078 8.561577 7.772230 3.522751 6.769770 2.139497 8.511797 1.095017 8.941430 5.928025 9.644801 8.371452 4.112140 3.769828 2.489076 7.988717 8.560300 9.552443 0.000000 3.957036 7.890094 6.166413 5.056617 6.269840 7.440204 5.330193 7.629578 6.679023 2.793779 6.606668 2.147727 8.610843 1.097327 8.361705 4.727114 8.665328 7.132262 3.452966 2.492851 3.123392 8.173095 8.832495 9.579366 1.866463 0.000000 0.8299133 0.4727507 0.3067280 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5388 LenP2D= 18052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.83D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.902223091647 -650.897558550044 0.004664541603 -651.067817866434 -0.170259316390 -651.061375041270 0.006442825164 -651.144328050170 -0.082953008901 -651.157910044332 -0.013581994162 -651.158661704630 -0.000751660297 -651.158869252563 -0.000207547933 -651.158876950708 -0.000007698146 -651.158841191751 0.000035758957 -651.158840898156 0.000000293595 -651.158841387255 -0.000000489099 -651.158841408305 -0.000000021050 -651.158841433975 -0.000000025670 -651.158841435753 -0.000000001778 -651.158841435787 -0.000000000033 -651.158841435796 -0.000000000010 -651.158841436 17 6.488246299438e+02 -3.228096883143e+03 1.074673562384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40949955e-01 7.78627726e-01 -7.56603844e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013140710 0.003779017 -0.000727664 -0.021126404 0.005489044 -0.000479532 0.066152657 -0.024131711 0.001388314 -0.005896365 -0.004403334 0.000632882 -0.002752100 0.005395254 -0.000546658 -0.008546490 -0.011160573 0.001361588 0.006953440 0.000019793 -0.000158465 -0.008848662 0.005314865 -0.000314290 -0.007949669 0.010184663 -0.000827407 -0.007516417 -0.007451252 0.000947818 -0.049032653 0.015683050 -0.000715804 -0.011764314 -0.006384121 0.000936330 -0.004624447 -0.001080226 -0.000434956 0.025173104 0.001586102 -0.000754713 0.002313209 0.001229968 -0.000176050 0.004314780 0.004201864 -0.000561753 -0.004791482 0.001065039 0.000004943 -0.000506094 0.002872715 -0.000274738 0.001937877 0.004551356 -0.000981976 0.001975093 0.004628958 -0.000060492 0.001732433 0.001609610 -0.000207696 0.003484594 -0.005260130 0.004052402 0.003582851 -0.005224351 -0.002389534 -0.000775399 -0.007092235 0.000849771 0.005597263 -0.008929049 0.000797267 -0.002227515 0.013505685 -0.001359584 0.066152657 0.011562836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.171118264212 -651.171177907952 -0.000059643741 -651.171178017843 -0.000000109890 -651.171138855456 0.000039162387 -651.171136933554 0.000001921901 -651.171139226888 -0.000002293334 -651.171139208495 0.000000018393 -651.171139261263 -0.000000052768 -651.171139262365 -0.000000001102 -651.171139262483 -0.000000000118 -651.171139262514 -0.000000000031 -651.171139263 11 6.480169254666e+02 -3.197123441613e+03 1.059689612345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 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 -18.795942 -18.794182 -18.747316 -10.019374 -9.979248 -9.964471 -9.941813 -9.926630 -9.920210 -9.915279 -9.914759 -9.914135 -9.908170 -9.904654 -0.994247 -0.975494 -0.915805 -0.785960 -0.729031 -0.705686 -0.678193 -0.648894 -0.627485 -0.576170 -0.547931 -0.516926 -0.504643 -0.484353 -0.458295 -0.439176 -0.427780 -0.417242 -0.413118 -0.407061 -0.392284 -0.387571 -0.370661 -0.366990 -0.355664 -0.339827 -0.330538 -0.323057 -0.318657 -0.295336 -0.288663 -0.284020 -0.245315 -0.240482 -0.235140 -0.211485 -0.202252 -0.078336 -0.039731 -0.034982 0.004987 0.048271 0.057823 0.091067 0.093781 0.103212 0.107859 0.119915 0.126523 0.129811 0.149584 0.156482 0.164375 0.165360 0.174654 0.180036 0.182367 0.191459 0.208362 0.220690 0.230824 0.234090 0.242738 0.252913 0.256281 0.268175 0.277904 0.280241 0.287229 0.294042 0.299984 0.310321 0.319453 0.320719 0.328063 0.350377 0.358156 0.361357 0.366678 0.368958 0.376591 0.389099 0.397396 0.404952 0.415510 0.420690 0.435112 0.450293 0.456337 0.466491 0.482843 0.510112 0.518713 0.529893 0.554613 0.570856 0.604159 0.613004 0.638416 0.651084 0.674431 0.705854 0.713654 0.749774 0.778346 0.789824 0.817668 0.837307 0.847746 0.862966 0.867751 0.902754 0.921846 0.944495 0.962959 0.993626 1.003746 1.023861 1.034199 1.053240 1.061927 1.074608 1.096430 1.144257 1.160323 1.168482 1.205962 1.224812 1.244301 1.299803 1.318528 1.355415 1.472723 1.677043 1.735952 1.803172 22.263010 22.394676 22.496948 22.512811 22.559173 22.570641 22.591235 22.661183 22.676730 22.689468 22.770933 41.515538 41.559176 41.568884 29.115409 29.116288 29.116843 15.956588 15.955984 15.958423 15.958650 15.953467 15.955774 15.956160 15.954314 15.954515 15.955544 15.956959 2.473095 2.531533 2.825081 1.551428 1.581473 1.627927 1.725884 1.655749 1.661815 1.583824 1.580515 1.405199 1.527757 1.555020 1.600530 1.162583 1.397796 1.306715 1.249683 1.293883 1.290612 2.049536 1.430321 1.446233 1.223758 1.539402 1.438893 1.432827 1.321164 2.106905 1.725403 1.883160 2.256667 1.144465 1.320373 2.508249 1.728084 1.791730 1.440023 1.594665 1.940550 1.972643 1.968599 1.346616 1.219494 1.232659 1.886045 1.172013 1.208140 1.186980 1.514627 1.505515 1.717956 1.591404 1.798436 1.124507 1.697000 1.705559 1.177007 1.774051 1.116992 1.390302 1.180138 1.355742 1.247522 1.755186 1.442966 1.420743 1.388667 1.692231 1.497217 1.302307 1.673573 1.642713 1.333910 1.786128 1.776354 1.841688 1.725111 1.960049 1.720832 1.692806 1.557480 1.775560 1.779428 2.039287 2.076697 1.676385 1.974586 2.079118 2.128687 1.886376 2.208505 2.680901 1.688705 2.855123 3.016065 2.214093 2.347287 2.156196 2.406694 2.572015 2.718691 2.635105 2.576498 2.634098 2.650986 2.739037 2.861130 2.933058 2.708394 2.980075 2.949146 2.873644 2.931989 2.873065 2.949915 2.660847 2.882203 2.536960 2.658675 2.580293 2.682008 2.971881 2.611035 2.684928 2.832109 2.846323 2.974065 2.951977 2.831420 2.845631 2.962039 5.065053 5.403352 5.396892 57.410476 57.399126 57.405889 57.390725 57.392769 57.403995 57.402643 57.395330 57.394960 57.397306 57.381767 105.848892 105.841047 105.842102 6.480169254666D+02 PT4246.600S Fri Dec 1 10:36:43 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 O O O C C C C C C C C C C C H H H H H H H H H H H H -0.241881 -0.297436 -0.199666 0.267895 0.054299 -0.296753 -0.372019 -0.250588 -0.217192 -0.328568 0.178664 -0.104428 -0.502923 -0.568440 0.279730 0.254163 0.235105 0.230012 0.226687 0.226656 0.280614 0.235866 0.237905 0.226878 0.228093 0.217326 0.00000 -9.96447 -9.94181 -9.92663 -9.92021 -9.91528 -9.91476 -9.91413 -9.90817 -9.90465 -0.99425 -0.97549 -0.91580 -0.78596 -0.72903 -0.70569 -0.67819 -0.64889 -0.62748 -0.57617 -0.54793 -0.51693 -0.50464 -0.48435 -0.45830 -0.43918 -0.42778 -0.41724 -0.41312 -0.40706 -0.39228 -0.38757 -0.37066 -0.36699 -0.35566 -0.33983 -0.33054 -0.32306 -0.31866 -0.29534 -0.28866 -0.28402 -0.24531 -0.24048 -0.23514 -0.21148 -0.20225 -0.07834 -0.03973 -0.03498 0.00499 0.04827 0.05782 0.09107 0.09378 0.10321 0.10786 0.11992 0.12652 0.12981 0.14958 0.15648 0.16437 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0.11231 0.18426 1.17462 0.81384 0.80085 0.26237 0.80631 0.89374 0.74568 0.09836 0.06958 0.16173 1.17448 0.81412 0.76479 0.44838 0.88555 0.87199 0.81922 -0.00988 0.11395 0.17855 1.17437 0.81433 0.75131 0.66637 0.97504 0.67841 0.97521 0.19719 0.06330 0.20570 1.17447 0.81429 0.75826 0.57371 0.92813 0.86888 0.80820 0.16193 0.24045 0.22679 0.51153 0.21203 0.51682 0.23409 0.51524 0.25210 0.51568 0.25585 0.51051 0.27172 0.51288 0.27024 0.51106 0.23977 0.50976 0.24855 0.51011 0.25152 0.51355 0.25851 0.51223 0.26324 0.51260 0.27069 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C C C H H H H H H H H H H H H -0.230138 -0.299034 -0.224459 0.250428 0.105084 -0.298773 -0.354528 -0.247565 -0.225667 -0.350513 0.172928 -0.061151 -0.501225 -0.555098 0.276438 0.249090 0.232651 0.228472 0.217772 0.216878 0.249174 0.241686 0.238374 0.227934 0.224533 0.216708 0.00000 -1.89379289e-01 8.26150936e-01 3.74326388e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4814 2.0999 0.0095 2.1544 -71.9793 -67.7091 -84.5295 6.9769 0.0969 -2.6779 2.7600 7.0302 -9.7902 6.9769 0.0969 -2.6779 2.5113 0.2003 54.7250 -29.4476 17.6501 18.9543 1.2523 3.8420 25.3650 5.4198 -2350.3727 -1601.7032 -183.4923 -277.2792 78.1221 -157.4673 51.1003 54.5259 104.6741 -704.8102 -499.5594 -346.4985 57.7467 29.8142 -76.5825 0 -651.1711393 8.18E-9 2.676E-5 2.0520119,5.2267488,-7.2787607,5.1871743,0.0720506,-1.990961 C01 [X(C11H12O3)] -0.1893793 0.8261509 0.0037433 @ 0.000100675 -0.000042228 -0.000052836 -0.000013279 -0.000044895 0.000011143 -0.000048269 0.000013955 0.000009015 -0.000108390 0.000073013 0.000038020 -0.000002112 0.000003324 0.000012336 0.000005013 -0.000013097 -0.000006817 0.000052575 -0.000021129 -0.000008044 0.000011427 0.000013998 0.000001861 -0.000028691 -0.000006263 0.000003940 -0.000035923 -0.000005209 0.000033424 0.000070864 -0.000022780 -0.000023043 -0.000005879 0.000004218 -0.000005945 -0.000014234 0.000054930 -0.000001305 0.000006732 0.000004868 -0.000000796 -0.000000656 0.000003358 -0.000001175 -0.000008447 0.000002491 0.000002517 -0.000000346 0.000003415 0.000002153 -0.000000096 0.000000864 0.000004042 0.000009356 0.000003580 -0.000000791 -0.000006023 0.000006531 -0.000000780 0.000009735 -0.000002389 0.000001829 0.000005476 -0.000006012 -0.000009314 0.000005709 -0.000006054 -0.000008490 -0.000003659 -0.000004873 -0.000004397 -0.000003012 -0.000011196 0.000000501 0.000001453 -0.000002422 0.000002955 180.11589999999995 AuxInfo=1/0/N:14,13,12,8,9,6,7,10,5,4,11,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7s8;s1;s2s3s5;s10;s2;s12;s6;s7;s8;s9;s10;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000221897 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,13,12,8,9,6,7,10,5,4,11,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7s8;s1;s2s3s5;s10;s2;s12;s6;s7;s8;s9;s10;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7638.inp" -scrdir="/scratch/" chk=000221897-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 000221897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 12 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 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 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 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| 0.000149 0.000041 0.026642 0.007554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.092601e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 838.2457775141 164 384 164 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,13,12,8,9,6,7,10,5,4,11,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7s8;s1;s2s3s5;s10;s2;s12;s6;s7;s8;s9;s10;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.222869 0.000000 2.762260 2.326717 0.000000 1.391463 3.726767 3.047679 0.000000 2.413919 2.388395 2.470482 1.434433 0.000000 3.706788 2.715438 3.690343 2.453830 1.420566 0.000000 2.471107 4.843966 4.452436 1.420738 2.468616 2.816174 0.000000 4.235627 4.117518 4.913244 2.845438 2.470088 1.408156 2.450478 0.000000 3.746495 4.995707 5.211356 2.455879 2.844148 2.433667 1.409519 1.412923 0.000000 1.482626 5.704910 4.123138 2.469008 3.772820 4.922785 2.873552 5.141491 4.283014 0.000000 2.862303 1.414877 1.252515 2.557663 1.491683 2.517319 3.848436 3.823048 4.334863 4.341347 0.000000 2.395837 6.330939 4.367084 3.705489 4.797342 6.097439 4.348733 6.508918 5.753682 1.505294 4.957750 0.000000 5.184694 1.478273 2.699854 4.974371 3.746965 4.181324 6.203721 5.585238 6.453279 6.641903 2.437485 6.992940 0.000000 3.566037 7.432819 5.506350 4.831387 5.956408 7.231083 5.333150 7.575313 6.732334 2.525217 6.110890 1.354772 8.040229 0.000000 4.568470 2.303787 3.915663 3.434254 2.157854 1.092748 3.908781 2.178065 3.430866 5.882196 2.686449 6.955163 3.669146 8.100907 0.000000 2.740784 5.836405 5.162962 2.187692 3.463704 3.909107 1.093099 3.433710 2.164352 2.535267 4.740356 4.031137 7.144231 4.860015 5.001766 0.000000 5.329769 4.734541 5.843204 3.939762 3.458098 2.175299 3.443640 1.094330 2.182940 6.211096 4.691800 7.595839 6.160248 8.648596 2.515436 4.337295 0.000000 4.633787 6.059730 6.290288 3.443371 3.939971 3.430393 2.167699 2.180684 1.095861 4.916879 5.430602 6.420278 7.525188 7.302868 4.343957 2.478728 2.520362 0.000000 2.116247 6.146375 4.617257 2.724608 4.058637 5.062692 2.799295 5.109077 4.135119 1.111482 4.776569 2.166568 7.143874 3.181766 6.060266 2.302342 6.133020 4.645300 0.000000 2.139343 6.161248 4.846820 2.796843 4.150878 5.148286 2.844747 5.179481 4.186808 1.108381 4.892851 2.170577 7.186288 2.679003 6.151040 2.297358 6.201531 4.679695 1.806560 0.000000 2.611415 6.087399 3.916050 3.945916 4.820448 6.181320 4.802674 6.759760 6.163237 2.207458 4.719407 1.097571 6.582502 2.137824 6.940351 4.653686 7.848164 6.920356 2.644078 3.114354 0.000000 5.114264 2.130720 2.663195 5.146370 4.103862 4.767317 6.454271 6.152172 6.874158 6.507415 2.720653 6.678746 1.103258 7.599888 4.413190 7.309089 6.818370 7.956945 7.149461 7.012517 6.279981 0.000000 5.369014 2.132574 2.696560 5.250375 4.093664 4.603941 6.507102 5.994672 6.814929 6.781725 2.734543 7.039760 1.103601 8.154169 4.135935 7.415553 6.590083 7.887616 7.172947 7.467571 6.479956 1.794759 0.000000 6.128377 2.055409 3.769630 5.768865 4.443235 4.574371 6.893047 5.927031 6.956314 7.601539 3.323328 8.027517 1.099466 9.058603 3.840661 7.887652 6.333093 7.987390 8.095564 8.077874 7.658850 1.816476 1.816944 0.000000 4.434478 8.066531 6.009353 5.766240 6.796884 8.125583 6.368078 8.561577 7.772230 3.522752 6.769770 2.139497 8.511796 1.095016 8.941429 5.928025 9.644801 8.371452 4.112140 3.769828 2.489075 7.988718 8.560300 9.552442 0.000000 3.957037 7.890094 6.166413 5.056616 6.269840 7.440204 5.330194 7.629578 6.679023 2.793779 6.606668 2.147727 8.610843 1.097328 8.361705 4.727114 8.665328 7.132262 3.452967 2.492851 3.123393 8.173096 8.832495 9.579366 1.866463 0.000000 C11H12O3 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 0 180.11589999999995 AuxInfo=1/0/N:14,13,12,8,9,6,7,10,5,4,11,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7s8;s1;s2s3s5;s10;s2;s12;s6;s7;s8;s9;s10;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8299133 0.4727507 0.3067281 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= 5886 NPrTT= 30220 LenC2= 5388 LenP2D= 18052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.83D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.922538596105 -650.864886842366 0.057651753738 -651.058943456633 -0.194056614267 -651.059428794662 -0.000485338029 -651.143279114022 -0.083850319361 -651.170052318578 -0.026773204555 -651.170746338024 -0.000694019446 -651.171079709301 -0.000333371277 -651.171095869546 -0.000016160245 -651.171149429660 -0.000053560114 -651.171149039627 0.000000390033 -651.171149705336 -0.000000665709 -651.171149745060 -0.000000039724 -651.171149755583 -0.000000010523 -651.171149757942 -0.000000002359 -651.171149758045 -0.000000000103 -651.171149758056 -0.000000000011 -651.171149758062 -0.000000000006 -651.171149758 18 6.480168480067e+02 -3.197123367511e+03 1.059689592232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790958. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 3.20D+02 9.47D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 1.19D+02 2.47D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 7.09D-01 9.05D-02. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 2.37D-04 1.79D-03. 55 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 2.35D-08 1.19D-05. 7 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 1.37D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 6.71D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 376 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.670 -7.050 157.701 5.382 2.181 68.384 304.861 -25.252 296.085 7.525 11.261 111.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1068.800S Fri Dec 1 10:41:24 2017 -18.79593 -18.79418 -18.74732 -10.01937 -9.97925 -9.96447 -9.94181 -9.92663 -9.92021 -9.91528 -9.91476 -9.91414 -9.90818 -9.90465 -0.99425 -0.97549 -0.91581 -0.78596 -0.72903 -0.70569 -0.67819 -0.64890 -0.62749 -0.57617 -0.54793 -0.51692 -0.50464 -0.48435 -0.45829 -0.43917 -0.42778 -0.41724 -0.41312 -0.40706 -0.39229 -0.38757 -0.37066 -0.36699 -0.35567 -0.33983 -0.33054 -0.32306 -0.31866 -0.29534 -0.28866 -0.28402 -0.24532 -0.24048 -0.23513 -0.21149 -0.20225 -0.07834 -0.03973 -0.03498 0.00498 0.04827 0.05783 0.09106 0.09379 0.10322 0.10785 0.11992 0.12652 0.12981 0.14958 0.15648 0.16438 0.16536 0.17466 0.18004 0.18236 0.19145 0.20836 0.22068 0.23083 0.23410 0.24273 0.25292 0.25626 0.26819 0.27786 0.28023 0.28723 0.29401 0.29998 0.31032 0.31945 0.32072 0.32804 0.35037 0.35815 0.36138 0.36669 0.36895 0.37657 0.38911 0.39741 0.40488 0.41550 0.42068 0.43505 0.45028 0.45633 0.46648 0.48284 0.51013 0.51871 0.52987 0.55460 0.57085 0.60416 0.61300 0.63844 0.65106 0.67448 0.70586 0.71369 0.74976 0.77834 0.78984 0.81767 0.83729 0.84774 0.86296 0.86775 0.90275 0.92185 0.94445 0.96298 0.99362 1.00376 1.02388 1.03418 1.05324 1.06193 1.07460 1.09643 1.14417 1.16032 1.16848 1.20599 1.22483 1.24427 1.29978 1.31852 1.35542 1.47272 1.67699 1.73593 1.80317 22.26301 22.39468 22.49695 22.51281 22.55917 22.57064 22.59123 22.66118 22.67673 22.68947 22.77093 41.51554 41.55918 41.56889 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C C C H H H H H H H H H H H H -0.230106 -0.299042 -0.224461 0.250396 0.105144 -0.298746 -0.354591 -0.247591 -0.225714 -0.350493 0.172911 -0.061193 -0.501203 -0.555052 0.276465 0.249111 0.232655 0.228497 0.217776 0.216872 0.249170 0.241681 0.238361 0.227926 0.224531 0.216697 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.230106 -0.299042 -0.224461 0.250396 0.105144 -0.022281 -0.105480 -0.014936 0.002783 0.084155 0.172911 0.187976 0.206765 -0.113825 0.00000 2.47737562e-01 8.05647089e-01 8.87666289e-02 1.72669717e+02 -7.05007915e+00 1.57700877e+02 5.38243522e+00 2.18066135e+00 6.83837478e+01 -0.0005 -0.0002 0.0008 5.9544 8.0969 11.0776 25.2846 49.5632 65.5414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2647 49.5382 65.5264 89.6172 101.0495 114.5805 130.4260 163.2733 179.3487 252.5207 273.1623 280.5727 333.4507 366.9301 428.0475 448.8325 515.9958 533.3396 578.1628 628.6939 653.8021 677.9424 754.6364 760.3803 769.5637 801.6563 858.8644 908.9674 925.2908 953.1806 959.6704 966.2066 981.5861 989.3401 1012.1309 1033.7401 1049.9431 1113.2256 1132.6327 1143.5565 1147.8705 1177.4620 1215.7766 1221.7204 1229.0839 1280.2197 1282.9835 1342.8752 1384.6040 1421.5192 1429.0092 1433.7389 1450.1517 1463.4669 1465.6202 1483.4246 1582.6153 1601.1567 1635.8892 1667.5241 2942.7951 2999.6955 3016.1214 3092.7114 3098.7953 3132.8265 3134.1572 3141.8877 3156.9259 3173.0504 3185.2295 3203.6180 6.1988 4.4303 3.0112 3.0130 1.4923 1.7374 2.8563 3.5870 4.1289 5.1618 4.6885 3.7965 4.7009 4.7644 3.5239 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