Gaussian 09 GINC-KIMIK2033 CBGUSER 000188852 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:13,15,14,12,11,10,7,6,5,8,9,4,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:24OO1O1NC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;;s5;;s4s7;s1s5s8;s6s7;s5;s6;s7;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11619.inp" -scrdir="/scratch/" chk=000188852.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 000188852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 5 6 6 7 7 7 8 10 11 11 12 12 13 13 13 14 14 15 9 24 4 4 8 6 9 11 10 12 8 10 13 9 16 14 17 15 18 19 20 21 15 22 23 1.3533 1.0062 1.2238 1.2202 1.4615 1.4186 1.435 1.4291 1.4239 1.4337 1.4428 1.3793 1.4862 1.4029 1.0899 1.3704 1.0927 1.3714 1.0898 1.106 1.0965 1.1058 1.4279 1.0888 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 3 6 6 9 5 5 10 8 8 10 4 4 7 1 1 5 6 6 7 5 5 14 6 6 15 7 7 7 19 19 20 11 11 15 12 12 14 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 24 3 8 8 9 11 11 10 12 12 10 13 13 7 9 9 5 8 8 7 16 16 14 17 17 15 18 18 19 20 21 20 21 21 15 22 22 14 23 23 112.5183 123.4731 118.6894 117.8375 118.0192 119.6255 122.3553 119.5051 118.6527 121.8422 119.5265 120.7734 119.7 121.9239 119.4824 118.5937 121.0346 116.7917 122.1737 122.1818 118.0047 119.8136 120.5873 118.4343 120.9784 120.4722 118.4863 121.0415 111.5081 113.5307 111.571 107.6433 104.4494 107.6321 119.9304 121.2059 118.8637 120.732 120.7817 118.4863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 2 2 3 3 9 9 11 11 6 6 11 11 6 6 9 9 5 5 12 12 5 5 10 10 10 10 13 13 8 8 13 13 8 8 8 10 10 10 4 4 7 7 5 5 17 17 6 6 18 18 11 11 22 22 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 9 9 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 5 8 7 9 7 9 10 12 10 12 1 8 1 8 14 17 14 17 7 16 7 16 15 18 15 18 4 9 4 9 6 16 6 16 19 20 21 19 20 21 1 5 1 5 15 22 15 22 14 23 14 23 12 23 12 23 0.05 -179.9151 -0.8417 179.1634 179.1624 -0.8325 -0.0051 179.9985 179.9847 -0.0117 -179.9799 -0.0168 0.0305 179.9937 0.0124 -179.9822 -179.9982 0.0072 0.0116 -179.9875 -179.9921 0.0088 0.0039 -179.9961 -179.9924 0.0076 179.9804 -0.0246 -0.0274 179.9675 0.0035 -179.9974 -179.9888 0.0103 58.5157 -179.6866 -57.8561 -121.4921 0.3056 122.1361 -0.0087 -179.9734 179.9963 0.0316 -0.005 179.9961 179.9895 -0.0094 0.0035 -179.9972 -179.9965 0.0028 -0.003 179.9977 179.9959 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 144 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 24 24 24 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= 30723 LenC2= 5469 LenP2D= 18955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.98D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00572 0.00943 0.01480 0.01551 0.01666 0.01717 0.01755 0.01766 0.01917 0.01943 0.02019 0.02053 0.02074 0.02094 0.02113 0.02170 0.02233 0.02281 0.07321 0.07373 0.10425 0.14227 0.15872 0.15876 0.15996 0.16000 0.16011 0.16020 0.16167 0.16703 0.21932 0.22661 0.22947 0.23595 0.24068 0.24398 0.24735 0.25002 0.26459 0.27927 0.31459 0.33027 0.33272 0.33741 0.34102 0.34551 0.34666 0.34823 0.34847 0.34952 0.36974 0.38791 0.38963 0.40480 0.41084 0.41717 0.42337 0.46820 0.48399 0.48782 0.48950 0.51048 0.53999 0.67155 0.73439 0.95248 RFO step: Lambda=-1.10542964D-06. 1 2 3 0.00159428 0.00000295 0.00000000 0.00000297 0.00000131 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.63017 1.86746 2.44396 2.43159 2.79922 2.73392 2.72424 2.70878 2.70682 2.70896 2.71407 2.64026 2.86326 2.65046 2.07011 2.63963 2.07616 2.63839 2.07105 2.08588 2.08234 2.08984 2.70219 2.06876 2.06926 1.95489 2.17004 2.04908 2.06383 2.05973 2.08035 2.14310 2.09228 2.07031 2.12060 2.04804 2.11873 2.11625 2.07508 2.06563 2.14248 2.14270 2.04797 2.09173 2.13188 2.07154 2.07976 2.10831 2.11484 2.06003 2.11349 2.06943 2.10026 1.93751 1.92678 1.94956 1.89957 1.86114 1.88706 2.09664 2.09578 2.09076 2.09725 2.09883 2.08710 -0.07869 3.10547 -1.00528 2.13771 2.11354 -1.02666 0.01322 -3.13157 -3.13122 0.00718 -3.10965 -0.01165 0.03489 3.13290 -0.00779 3.13440 3.13082 -0.01018 0.00213 -3.13576 -3.13618 0.00911 -0.00277 3.13990 3.13558 -0.00494 -3.11996 0.02018 0.00249 -3.14056 -0.01841 3.11946 -3.14089 -0.00302 1.13790 -3.03718 -0.93688 -2.02358 0.08452 2.18482 -0.04785 3.13501 3.09519 -0.00514 0.00379 -3.13980 -3.13838 0.00122 -0.00125 -3.14089 3.13925 -0.00039 0.00079 3.14045 -3.13881 0.00085 0.00000 -0.00002 -0.00001 -0.00003 -0.00010 -0.00002 -0.00001 -0.00008 0.00007 -0.00001 -0.00009 -0.00004 0.00003 0.00004 0.00000 0.00005 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00010 -0.00029 0.00019 0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00006 -0.00022 0.00015 -0.00043 0.00043 0.00000 -0.00012 0.00015 -0.00004 -0.00005 0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00006 0.00000 0.00008 0.00008 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00002 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00004 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00006 0.00002 -0.00017 0.00011 0.00061 -0.00018 0.00022 0.00005 -0.00016 0.00003 0.00030 0.00006 0.00008 0.00012 0.00000 -0.00003 0.00000 -0.00005 0.00000 -0.00001 0.00002 0.00004 0.00001 0.00000 0.00001 -0.00065 -0.00052 0.00001 0.00052 0.00021 -0.00007 -0.00013 -0.00019 0.00011 0.00009 0.00014 0.00043 -0.00057 -0.00033 0.00069 -0.00037 -0.00068 0.00066 0.00005 0.00015 0.00003 -0.00017 0.00003 0.00003 -0.00006 -0.00004 0.00003 0.00001 0.00027 -0.00018 -0.00008 0.00001 -0.00009 0.00007 -0.00001 0.00010 -0.00010 -0.00001 0.00004 -0.00003 0.00101 0.00015 0.00324 0.00333 0.00375 0.00385 0.00019 -0.00019 -0.00006 -0.00044 -0.00150 -0.00060 -0.00124 -0.00034 0.00045 -0.00001 0.00019 -0.00028 0.00035 -0.00023 0.00075 0.00016 0.00029 0.00031 -0.00010 -0.00008 0.00013 0.00003 0.00011 0.00001 -0.00047 0.00012 -0.00047 0.00012 -0.00030 -0.00023 -0.00032 -0.00030 -0.00023 -0.00032 0.00122 0.00040 0.00132 0.00051 -0.00028 -0.00035 0.00017 0.00010 -0.00012 0.00004 -0.00014 0.00002 0.00012 -0.00005 0.00019 0.00002 0.00007 0.00004 0.00006 -0.00003 -0.00053 -0.00001 -0.00006 -0.00019 0.00022 -0.00006 -0.00001 -0.00012 0.00007 -0.00009 0.00000 0.00010 0.00006 0.00009 0.00000 -0.00002 -0.00003 -0.00010 -0.00006 0.00000 -0.00001 0.00011 0.00032 -0.00052 0.00020 0.00000 0.00001 -0.00001 0.00007 0.00003 -0.00010 0.00008 -0.00019 0.00012 -0.00057 0.00049 0.00008 -0.00014 0.00024 -0.00005 -0.00016 -0.00006 0.00021 0.00000 0.00023 -0.00023 0.00001 -0.00004 0.00003 -0.00004 -0.00008 0.00008 0.00001 0.00001 0.00001 0.00004 -0.00022 0.00018 -0.00008 -0.00002 0.00010 0.00215 0.00060 0.00030 0.00059 0.00030 0.00059 -0.00053 0.00014 -0.00053 0.00014 -0.00066 0.00094 -0.00066 0.00095 -0.00012 -0.00003 -0.00012 -0.00003 -0.00057 0.00053 -0.00125 -0.00016 -0.00006 -0.00029 0.00062 0.00039 -0.00046 -0.00076 0.00002 -0.00028 0.00119 0.00009 0.00072 -0.00038 0.00178 0.00172 0.00174 0.00228 0.00222 0.00224 0.00090 -0.00061 0.00120 -0.00031 0.00002 0.00014 -0.00007 0.00005 -0.00004 -0.00036 0.00019 -0.00012 0.00006 0.00037 -0.00005 0.00026 0.00001 0.00007 -0.00011 0.00009 0.00008 -0.00018 0.00016 -0.00014 0.00006 -0.00003 0.00029 -0.00007 0.00014 0.00003 0.00000 0.00008 0.00006 0.00003 0.00000 -0.00003 -0.00001 -0.00006 -0.00005 0.00000 0.00000 -0.00054 -0.00020 -0.00051 0.00073 0.00021 -0.00007 -0.00014 -0.00012 0.00013 -0.00001 0.00022 0.00024 -0.00045 -0.00090 0.00118 -0.00028 -0.00082 0.00090 0.00001 -0.00001 -0.00003 0.00004 0.00003 0.00026 -0.00029 -0.00004 -0.00001 0.00005 0.00023 -0.00026 0.00001 0.00003 -0.00008 0.00008 0.00004 -0.00012 0.00008 -0.00009 0.00002 0.00007 0.00317 0.00075 0.00353 0.00392 0.00406 0.00444 -0.00034 -0.00005 -0.00059 -0.00031 -0.00216 0.00034 -0.00189 0.00061 0.00033 -0.00004 0.00006 -0.00031 -0.00021 0.00030 -0.00051 0.00001 0.00023 0.00002 0.00052 0.00031 -0.00033 -0.00073 0.00014 -0.00026 0.00073 0.00021 0.00025 -0.00026 0.00148 0.00149 0.00143 0.00197 0.00198 0.00192 0.00212 -0.00021 0.00252 0.00019 -0.00026 -0.00022 0.00010 0.00015 -0.00016 -0.00031 0.00005 -0.00010 0.00018 0.00033 0.00013 0.00028 2.63018 1.86753 2.44385 2.43168 2.79930 2.73374 2.72440 2.70864 2.70688 2.70892 2.71436 2.64019 2.86341 2.65049 2.07011 2.63971 2.07622 2.63842 2.07105 2.08586 2.08233 2.08978 2.70214 2.06876 2.06926 1.95435 2.16984 2.04856 2.06455 2.05994 2.08028 2.14296 2.09216 2.07044 2.12059 2.04826 2.11897 2.11581 2.07418 2.06681 2.14219 2.14188 2.04887 2.09174 2.13187 2.07151 2.07980 2.10834 2.11510 2.05975 2.11345 2.06942 2.10031 1.93773 1.92652 1.94956 1.89959 1.86106 1.88714 2.09668 2.09566 2.09084 2.09716 2.09885 2.08717 -0.07552 3.10621 -1.00174 2.14163 2.11760 -1.02222 0.01288 -3.13162 -3.13181 0.00687 -3.11181 -0.01131 0.03300 3.13350 -0.00746 3.13436 3.13088 -0.01049 0.00191 -3.13546 -3.13669 0.00912 -0.00254 3.13991 3.13610 -0.00464 -3.12029 0.01945 0.00262 -3.14082 -0.01769 3.11967 -3.14064 -0.00328 1.13938 -3.03569 -0.93545 -2.02161 0.08650 2.18674 -0.04573 3.13480 3.09771 -0.00495 0.00353 -3.14002 -3.13828 0.00136 -0.00142 -3.14121 3.13930 -0.00049 0.00097 3.14077 -3.13868 0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000432 0.000076 0.009815 0.001594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.430401e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 5 6 6 7 7 7 8 10 11 11 12 12 13 13 13 14 14 15 9 24 4 4 8 6 9 11 10 12 8 10 13 9 16 14 17 15 18 19 20 21 15 22 23 1.3918 0.9882 1.2933 1.2867 1.4813 1.4467 1.4416 1.4334 1.4324 1.4335 1.4362 1.3972 1.5152 1.4026 1.0955 1.3968 1.0987 1.3962 1.096 1.1038 1.1019 1.1059 1.4299 1.0947 1.095 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 2 2 3 6 6 9 5 5 10 8 8 10 4 4 7 1 1 5 6 6 7 5 5 14 6 6 15 7 7 7 19 19 20 11 11 15 12 12 14 1 4 4 4 5 5 5 6 6 6 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 2 2 3 3 9 9 11 11 6 6 11 11 6 6 9 9 5 5 12 12 5 5 10 10 10 10 13 13 8 8 13 13 8 8 8 10 10 10 4 4 7 7 5 5 17 17 6 6 18 18 11 11 22 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 9 9 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 5 8 7 9 7 9 10 12 10 12 1 8 1 8 14 17 14 17 7 16 7 16 15 18 15 18 4 9 4 9 6 16 6 16 19 20 21 19 20 21 1 5 1 5 15 22 15 22 14 23 14 23 12 23 12 -4.5085 177.9301 -57.5981 122.4815 121.0971 -58.8233 0.7573 -179.4256 -179.4057 0.4114 -178.17 -0.6675 1.9993 179.5017 -0.4461 179.588 179.3827 -0.5832 0.1218 -179.6661 -179.69 0.5222 -0.1586 179.9027 179.6555 -0.2832 -178.7607 1.156 0.1425 -179.9408 -1.055 178.7319 -179.9599 -0.173 65.1969 -174.0178 -53.6792 -115.9427 4.8426 125.1812 -2.7416 179.6226 177.3413 -0.2945 0.2172 -179.8973 -179.8158 0.0697 -0.0718 -179.9599 179.8658 -0.0223 0.0455 179.9343 -179.8404 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 AuxInfo=1/0/N:13,15,14,12,11,10,7,6,5,8,9,4,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:24OO1O1NC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;;s5;;s4s7;s1s5s8;s6s7;s5;s6;s7;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.956050 0.000000 2.343073 2.152629 0.000000 2.732900 1.223808 1.220195 0.000000 2.427572 4.795023 4.160475 3.809893 0.000000 3.694892 5.028835 4.983064 4.310384 1.418573 0.000000 3.665122 2.816062 3.621319 2.539252 2.857975 2.453975 0.000000 2.347530 2.313226 2.300088 1.461514 2.484185 2.849153 1.442801 0.000000 1.353300 3.573539 2.725489 2.474297 1.435013 2.446261 2.446848 1.402854 0.000000 4.146584 4.191086 4.738332 3.786782 2.455519 1.423929 1.379264 2.438339 2.794118 0.000000 2.897889 6.066562 5.074453 4.982895 1.429053 2.461455 4.286809 3.797078 2.509264 3.761079 0.000000 4.879558 6.441751 6.384792 5.743894 2.453236 1.433724 3.766510 4.282812 3.755634 2.497454 2.812509 0.000000 4.893977 2.589265 4.194858 2.976245 4.343939 3.806604 1.486156 2.546468 3.815310 2.478349 5.772565 4.974359 0.000000 4.267291 7.225964 6.404521 6.211534 2.431749 2.828147 5.107695 4.915933 3.754856 4.251868 1.370442 2.433303 6.554450 0.000000 5.097753 7.383656 6.969404 6.531331 2.810081 2.435236 4.889116 5.108913 4.244563 3.743852 2.422770 1.371368 6.207775 1.427917 0.000000 5.236492 4.877901 5.712226 4.676066 3.430171 2.161688 2.141277 3.431210 3.883923 1.089910 4.620676 2.704207 2.679810 4.871539 4.069179 0.000000 2.567552 6.248785 4.901157 5.075457 2.173315 3.440843 4.914148 4.127562 2.728923 4.626267 1.092720 3.905138 6.384158 2.147959 3.424257 5.566792 0.000000 5.829770 6.888707 7.123499 6.349386 3.433396 2.175678 4.092235 4.903673 4.619078 2.716424 3.902253 1.089773 5.057688 3.429579 2.146983 2.465749 4.994842 0.000000 5.108824 2.325069 4.107098 2.934663 4.865961 4.470030 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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|V|V -18.81967 -18.77477 -18.77293 -14.20818 -10.00326 -9.96211 -9.94157 -9.94055 -9.93922 -9.93738 -9.92958 -9.92827 -9.92568 -9.91345 -9.88836 -1.15657 -1.01729 -0.98095 -0.82876 -0.79336 -0.73631 -0.72540 -0.70492 -0.64871 -0.63640 -0.58714 -0.56884 -0.55654 -0.52182 -0.49020 -0.48547 -0.47825 -0.45535 -0.44123 -0.42780 -0.42152 -0.41464 -0.40129 -0.38444 -0.36967 -0.36122 -0.34891 -0.34877 -0.33279 -0.32371 -0.32120 -0.29653 -0.26445 -0.25583 -0.24674 -0.23778 -0.21220 -0.20667 -0.10908 -0.07871 -0.04966 -0.02081 0.00177 0.03602 0.07520 0.09823 0.10080 0.10970 0.11706 0.11929 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0.92624 0.03895 -0.21716 0.21693 -0.03742 0.35282 0.44719 -0.25216 0.01043 -0.03078 -0.00058 0.04963 -0.08048 0.02206 -0.00609 0.01369 0.00242 0.03661 0.02815 -0.00969 -0.03104 0.01451 -0.01873 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85931 0.95724 0.89080 1.17034 1.00445 1.28103 0.36355 0.20151 0.49535 1.13257 0.85895 0.97819 0.91145 1.11310 1.18755 1.05992 0.28828 0.29707 0.37165 1.13261 0.85888 0.98507 0.90568 1.38073 0.93006 1.03687 0.40728 0.16327 0.35245 1.15948 0.83053 0.89881 0.55800 1.01565 0.97975 0.99574 0.18281 0.04151 0.29815 1.17423 0.81382 0.74616 0.45313 0.90161 0.92928 0.82236 -0.08286 -0.22337 0.23165 1.17434 0.81374 0.75906 0.43347 0.93706 0.92132 0.75911 -0.07023 -0.40134 0.19567 1.17438 0.81385 0.76125 0.35789 0.94778 0.89837 0.74436 -0.08685 -0.31451 0.19077 1.17422 0.81389 0.74820 0.42141 0.79636 0.92805 0.89614 0.00767 -0.03252 0.23880 1.17438 0.81375 0.77580 0.30967 0.96627 0.79250 0.79852 0.12910 0.02098 0.19454 1.17428 0.81394 0.74433 0.57493 0.91500 0.93591 0.80126 0.30421 0.24407 0.25543 1.17432 0.81402 0.75043 0.51210 0.93197 0.92638 0.77813 0.03502 0.12731 0.25740 1.17435 0.81396 0.75420 0.54236 0.91822 0.95332 0.75832 0.07844 0.20799 0.24117 1.17415 0.81425 0.72452 0.72706 0.91748 0.89796 0.93460 0.17402 0.21108 0.24468 1.17437 0.81411 0.75316 0.53760 0.94099 0.92404 0.76018 0.08600 0.06066 0.23065 1.17439 0.81411 0.75629 0.52591 0.95351 0.91653 0.74839 0.13284 -0.02749 0.23530 0.51757 0.22773 0.52235 0.29707 0.51797 0.22564 0.50354 0.24410 0.51621 0.26295 0.50369 0.24491 0.51771 0.24053 0.51711 0.24441 0.47449 0.16673 6.4723 1.0313 -0.0439 6.5541 -93.6070 -76.5761 -88.6024 -9.1181 0.4145 -0.2544 -7.3452 9.6857 -2.3406 -9.1181 0.4145 -0.2544 114.9892 -11.9582 -6.6401 30.0103 14.5101 -3.5821 -15.9872 -6.0469 -2.0667 -1.0805 -2892.8297 -998.2525 -97.5751 -15.0915 9.7079 -24.0294 6.4214 3.4290 10.2378 -653.6976 -508.7423 -214.1437 2.8157 3.1369 11.2029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,15,14,12,11,10,7,6,5,8,9,4,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:24OO1O1NC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;;s5;;s4s7;s1s5s8;s6s7;s5;s6;s7;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.696699 0.000000 2.859968 2.281554 0.000000 2.746727 1.293287 1.286743 0.000000 2.487437 4.692957 4.360343 3.807202 0.000000 3.775095 5.036701 5.031666 4.301059 1.446730 0.000000 3.730533 3.004611 3.477116 2.512533 2.897421 2.476607 0.000000 2.386939 2.372811 2.377847 1.481285 2.461303 2.819844 1.436224 0.000000 1.391827 3.447570 2.992874 2.476819 1.441604 2.475965 2.491924 1.402563 0.000000 4.226498 4.326759 4.650534 3.774289 2.491877 1.432388 1.397165 2.420381 2.837611 0.000000 2.971706 5.908972 5.386666 5.000936 1.433426 2.484123 4.330158 3.790316 2.524120 3.793847 0.000000 4.962043 6.444211 6.432819 5.734461 2.476850 1.433517 3.786792 4.253298 3.782182 2.500505 2.832608 0.000000 4.957458 2.974256 3.880819 2.941241 4.412553 3.868595 1.515174 2.574041 3.875782 2.538583 5.845325 5.038248 0.000000 4.367494 7.113386 6.684640 6.245329 2.460929 2.855018 5.161300 4.921758 3.794390 4.287341 1.396833 2.449557 6.642508 0.000000 5.200310 7.343876 7.135797 6.555437 2.848511 2.464048 4.940470 5.108751 4.289443 3.777388 2.449699 1.396175 6.299451 1.429939 0.000000 5.321871 5.075651 5.555256 4.662352 3.476350 2.181365 2.154921 3.419696 3.932981 1.095457 4.663013 2.719923 2.738073 4.913929 4.111172 0.000000 2.691009 6.094009 5.382616 5.165305 2.211794 3.490724 5.007959 4.188272 2.796092 4.697711 1.098656 3.930720 6.503700 2.144902 3.433714 5.641126 0.000000 5.917548 6.953060 7.101820 6.340308 3.465493 2.181453 4.112331 4.879500 4.654182 2.718430 3.928554 1.095951 5.123834 3.446937 2.167044 2.476844 5.026647 0.000000 5.186537 2.541002 4.074118 2.985560 4.915907 4.493293 2.171045 2.928428 4.248585 3.242325 6.325382 5.682020 1.103803 7.182867 6.905691 3.464305 6.911568 5.792851 0.000000 5.851646 4.050164 4.923614 4.025009 4.911940 4.061541 2.161889 3.478076 4.651738 2.630716 6.312356 4.993619 1.101929 6.914943 6.346997 2.365711 7.094739 4.841246 1.793899 0.000000 5.132099 2.986366 3.469562 2.839182 4.925843 4.542212 2.181271 2.864875 4.208533 3.303583 6.340355 5.754867 1.105895 7.222607 6.970228 3.556269 6.908680 5.886007 1.772088 1.787533 0.000000 5.032525 8.042220 7.518820 7.160168 3.453355 3.949720 6.233000 5.902345 4.684320 5.382059 2.163891 3.436738 7.723418 1.094740 2.190601 5.990392 2.461933 4.346343 8.245541 8.009558 8.283822 0.000000 6.273009 8.400315 8.217022 7.633579 3.943463 3.456907 5.911461 6.176846 5.384442 4.663374 3.435834 2.165386 7.201917 2.188544 1.095004 4.812199 4.324898 2.501418 7.819833 7.136595 7.896087 2.514433 0.000000 0.988217 4.667623 3.766998 3.732072 2.560891 3.989210 4.471453 3.234722 1.986089 4.727698 2.524652 4.967945 5.799931 3.887216 4.934522 5.809262 1.933377 6.004665 6.071946 6.626969 6.018958 4.382132 5.954671 0.000000 1.2125869 0.4368694 0.3343953 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= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 30723 LenC2= 5456 LenP2D= 18831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.37D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -703.631940152714 -703.623798740734 0.008141411980 -703.944405804507 -0.320607063773 -703.919323902284 0.025081902223 -703.940224570336 -0.020900668052 -703.998204503747 -0.057979933411 -704.002999914463 -0.004795410716 -704.003303599645 -0.000303685182 -704.003355603942 -0.000052004297 -704.003358978557 -0.000003374615 -704.003399144677 -0.000040166120 -704.003399255055 -0.000000110378 -704.003399311712 -0.000000056657 -704.003399347045 -0.000000035334 -704.003399353293 -0.000000006248 -704.003399353698 -0.000000000404 -704.003399353835 -0.000000000138 -704.003399353840 -0.000000000005 -704.003399353861 -0.000000000020 -704.003399354 19 7.017743463567e+02 -3.552976390228e+03 1.192817293006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.54640870e+00 4.05735722e-01 -1.72692654e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.017349476 -0.040082022 0.000876520 -0.073830627 0.064251403 0.000400468 -0.023150597 -0.092737523 0.000563840 0.064496468 0.018763631 -0.000729129 -0.001730582 -0.004812855 0.000073084 0.005469964 0.011266367 -0.000215772 -0.011727733 -0.005089837 0.000195038 0.020680419 0.015685851 -0.000428814 -0.000342794 0.004290598 -0.000097930 0.011504358 0.002724671 -0.000111276 -0.020814103 -0.005309697 0.000183018 -0.014663128 0.010288471 -0.000157726 -0.018190073 0.014019948 -0.000103802 0.017640849 0.002887658 -0.000127186 0.016617778 -0.009314160 0.000137840 -0.000884079 0.003632783 -0.000092171 0.005469557 -0.005139690 0.000084511 0.000980333 0.003866171 -0.000084070 0.000704949 0.001267197 -0.001547303 0.007312594 0.002755008 -0.000134194 0.000679553 0.001258401 0.001381016 0.002266179 -0.003459068 0.000058943 0.002332211 0.001624448 -0.000039690 -0.008170974 0.007362247 -0.000085215 0.092737523 0.019933778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -704.030821704945 -704.031042210133 -0.000220505189 -704.031030163941 0.000012046193 -704.031042771941 -0.000012608001 -704.031043213136 -0.000000441195 -704.031045409430 -0.000002196294 -704.031092662155 -0.000047252725 -704.031092808160 -0.000000146005 -704.031092691047 0.000000117113 -704.031092804234 -0.000000113186 -704.031092824886 -0.000000020652 -704.031092825179 -0.000000000293 -704.031092825219 -0.000000000040 -704.031092825229 -0.000000000010 -704.031092825 14 7.007792987427e+02 -3.521028519166e+03 1.177417251263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 V V -18.820099 -18.799122 -18.798042 -14.207163 -10.003558 -9.968981 -9.946991 -9.946854 -9.942682 -9.938405 -9.931382 -9.929655 -9.928223 -9.920615 -9.902441 -1.106437 -1.003780 -0.950114 -0.824273 -0.788247 -0.732939 -0.722553 -0.701717 -0.646593 -0.638872 -0.587383 -0.566336 -0.555782 -0.518448 -0.491961 -0.487669 -0.458813 -0.450518 -0.439427 -0.432117 -0.414226 -0.411486 -0.398127 -0.383886 -0.375046 -0.363021 -0.352208 -0.344542 -0.342057 -0.324575 -0.322568 -0.296639 -0.264754 -0.261817 -0.253280 -0.248524 -0.228812 -0.204552 -0.128143 -0.088453 -0.063361 -0.025735 0.003098 0.024966 0.057584 0.083487 0.095409 0.103597 0.109293 0.112205 0.116411 0.128391 0.145154 0.151299 0.168043 0.177075 0.180540 0.201419 0.202881 0.213765 0.221639 0.236795 0.243374 0.248390 0.249539 0.253545 0.269887 0.275334 0.284782 0.303566 0.308599 0.321931 0.339055 0.340713 0.344550 0.347985 0.356498 0.359974 0.363579 0.380184 0.387880 0.396401 0.403453 0.405467 0.420269 0.428613 0.434845 0.447918 0.470551 0.489415 0.501606 0.507287 0.530560 0.545189 0.547689 0.557635 0.567101 0.576692 0.603758 0.613162 0.628954 0.646750 0.666380 0.668510 0.697726 0.715556 0.746771 0.760039 0.784813 0.793714 0.809882 0.832662 0.849499 0.872242 0.893170 0.902436 0.924985 0.962444 0.977657 0.986176 1.018736 1.036642 1.087918 1.113202 1.119881 1.139342 1.147135 1.164471 1.182145 1.216536 1.282612 1.288532 1.331180 1.365531 1.437722 1.607402 1.682288 1.738342 22.229458 22.450593 22.546175 22.565959 22.583535 22.622238 22.656002 22.677565 22.714792 22.747833 22.783159 31.328518 41.468517 41.492924 41.542279 29.116251 29.116609 29.116772 22.047284 15.954885 15.952628 15.955082 15.953133 15.953440 15.954677 15.955702 15.955561 15.954302 15.953235 15.955503 2.497861 2.578243 2.833791 1.573991 1.612507 1.751402 1.680212 1.607160 1.962291 1.520607 1.602200 1.610089 1.797905 1.408356 1.721625 2.198686 1.457163 1.809144 2.050766 1.752237 1.436020 1.374312 1.181847 1.353386 1.103729 1.378925 1.465778 1.442121 1.582618 1.630455 1.643361 1.215094 2.107489 1.887456 1.569748 2.401795 2.082729 1.611484 2.674172 1.554553 1.583558 1.585984 1.660033 1.748512 2.674377 1.459665 1.321158 1.266885 1.900108 1.559057 1.528499 1.837938 1.199228 1.250503 0.935826 1.834476 1.932318 1.601233 1.496670 1.337143 2.737517 1.559689 1.339748 1.329692 1.467947 1.581624 1.675671 1.765655 1.418471 1.410427 1.987321 2.336682 1.638962 1.743037 1.890812 1.620547 2.028341 1.583031 1.749016 1.553105 2.109510 2.146853 1.959765 2.335431 2.243340 1.789591 1.462464 2.189535 1.939389 2.355941 2.053473 2.128977 2.109637 2.401115 1.733328 2.583913 2.373594 2.058708 2.351206 2.573144 3.126726 2.512666 2.675822 2.674634 2.649788 2.498832 2.243393 2.148582 2.384691 2.324515 2.440472 2.516252 2.448955 2.600341 3.023516 2.904436 2.908925 2.905873 2.826487 2.982517 2.846720 2.936070 2.805781 2.777468 2.761829 2.699436 2.669135 2.919586 2.939251 2.827869 2.742627 2.780899 3.652789 3.015359 2.886476 5.024379 5.114730 5.274057 57.411444 57.407361 57.399817 57.414402 57.410229 57.393656 57.403178 57.400392 57.399270 57.387742 57.382483 80.067084 105.849616 105.846102 105.839632 7.007792987427D+02 PT2749.100S 2017-10-25T02:05:13.000+02:00 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 O O O N C C C C C C C C C C C H H H H H H H H H -0.355900 -0.198731 -0.152889 0.039570 0.233979 0.477782 0.512704 0.007795 0.024492 -0.763345 -0.307084 -0.442334 -0.819813 -0.281755 -0.229771 0.254702 0.180577 0.256397 0.252359 0.220839 0.251400 0.241762 0.238482 0.358784 0.00000 -9.96898 -9.94699 -9.94685 -9.94268 -9.93840 -9.93138 -9.92965 -9.92822 -9.92061 -9.90244 -1.10644 -1.00378 -0.95011 -0.82427 -0.78825 -0.73294 -0.72255 -0.70172 -0.64659 -0.63887 -0.58738 -0.56634 -0.55578 -0.51845 -0.49196 -0.48767 -0.45881 -0.45052 -0.43943 -0.43212 -0.41423 -0.41149 -0.39813 -0.38389 -0.37505 -0.36302 -0.35221 -0.34454 -0.34206 -0.32458 -0.32257 -0.29664 -0.26475 -0.26182 -0.25328 -0.24852 -0.22881 -0.20455 -0.12814 -0.08845 -0.06336 -0.02574 0.00310 0.02497 0.05758 0.08349 0.09541 0.10360 0.10929 0.11221 0.11641 0.12839 0.14515 0.15130 0.16804 0.17708 0.18054 0.20142 0.20288 0.21377 0.22164 0.23680 0.24337 0.24839 0.24954 0.25355 0.26989 0.27533 0.28478 0.30357 0.30860 0.32193 0.33905 0.34071 0.34455 0.34798 0.35650 0.35997 0.36358 0.38018 0.38788 0.39640 0.40345 0.40547 0.42027 0.42861 0.43484 0.44792 0.47055 0.48942 0.50161 0.50729 0.53056 0.54519 0.54769 0.55764 0.56710 0.57669 0.60376 0.61316 0.62895 0.64675 0.66638 0.66851 0.69773 0.71556 0.74677 0.76004 0.78481 0.79371 0.80988 0.83266 0.84950 0.87224 0.89317 0.90244 0.92498 0.96244 0.97766 0.98618 1.01874 1.03664 1.08792 1.11320 1.11988 1.13934 1.14713 1.16447 1.18214 1.21654 1.28261 1.28853 1.33118 1.36553 1.43772 1.60740 1.68229 1.73834 22.22946 22.45059 22.54617 22.56596 22.58353 22.62224 22.65600 22.67757 22.71479 22.74783 22.78316 31.32852 41.46852 41.49292 41.54228 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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|V|V -18.82010 -18.79912 -18.79804 -14.20716 -10.00356 -9.96898 -9.94699 -9.94685 -9.94268 -9.93840 -9.93138 -9.92965 -9.92822 -9.92061 -9.90244 -1.10644 -1.00378 -0.95011 -0.82427 -0.78825 -0.73294 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85944 0.94938 0.89656 1.16554 0.98808 1.30629 0.36639 0.21614 0.50869 1.13278 0.85880 0.99249 0.93309 1.18470 1.10362 0.99151 0.35529 0.36775 0.27592 1.13279 0.85877 0.99566 0.92781 1.31039 0.97382 0.99195 0.41958 0.28607 0.27184 1.15966 0.83052 0.89066 0.66787 0.99720 0.96495 0.94536 0.18249 0.21693 0.13233 1.17428 0.81385 0.74629 0.46841 0.89791 0.91827 0.81430 -0.08119 -0.27135 0.23128 1.17436 0.81379 0.75734 0.44567 0.93174 0.90716 0.76587 -0.07619 -0.37322 0.19627 1.17441 0.81388 0.75814 0.39272 0.93506 0.88506 0.75490 -0.09651 -0.24860 0.20049 1.17427 0.81387 0.75304 0.40950 0.77630 0.92807 0.89941 -0.04161 -0.04734 0.22700 1.17439 0.81381 0.76981 0.34104 0.95126 0.77754 0.81359 0.11730 0.04019 0.20354 1.17432 0.81396 0.74521 0.58914 0.90903 0.93146 0.79204 0.27430 0.23357 0.26001 1.17435 0.81405 0.74937 0.53409 0.92075 0.92318 0.77501 0.04522 0.13887 0.26238 1.17438 0.81399 0.75335 0.55958 0.91266 0.94578 0.75473 0.07242 0.20481 0.24600 1.17416 0.81431 0.72175 0.73913 0.90380 0.89671 0.94107 0.18821 0.19704 0.23263 1.17441 0.81413 0.75411 0.54213 0.93095 0.92035 0.75407 0.08537 0.05556 0.23578 1.17441 0.81414 0.75575 0.53401 0.94553 0.91046 0.74790 0.13166 -0.01803 0.23954 0.51494 0.23465 0.51818 0.28962 0.51540 0.23381 0.50366 0.22626 0.51167 0.26324 0.50615 0.25371 0.51530 0.24799 0.51512 0.24857 0.48119 0.15068 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 O O O N C C C C C C C C C C C H H H H H H H H H -0.388811 -0.195955 -0.168673 0.012026 0.287945 0.457207 0.430449 0.107495 -0.002471 -0.723056 -0.337275 -0.437705 -0.808822 -0.266855 -0.235368 0.250411 0.192205 0.250791 0.270081 0.225091 0.240136 0.236715 0.236303 0.368137 0.00000 2.39166619e+00 5.04844175e-01 -5.34929669e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0790 1.2832 -0.1360 6.2145 -91.7963 -72.8052 -92.7646 -10.2833 1.4607 -2.7036 -6.0076 12.9835 -6.9759 -10.2833 1.4607 -2.7036 102.7361 -17.3875 -8.2167 22.0916 19.4970 -8.9452 -4.9577 -3.5451 0.4920 3.7665 -2874.6086 -937.8114 -162.4021 -40.5498 34.3520 -14.7435 -7.1330 4.8662 5.8501 -630.6977 -564.7785 -221.8753 -19.7720 -5.2091 3.3549 0 -704.0310928 6.655E-9 6.067E-5 -4.4664878,9.6528932,-5.1864054,-7.64535,1.0860115,-2.0100681 C01 [X(C11H9N1O3)] 2.3916662 0.5048442 -0.053493 @ 0.000068145 -0.000068123 -0.000126016 0.000104324 0.000143037 0.000006696 -0.000027136 0.000023140 0.000039384 -0.000056158 0.000069676 -0.000174162 0.000060196 -0.000028713 -0.000013457 0.000062139 -0.000100901 -0.000016475 0.000075767 0.000009831 -0.000079809 -0.000043477 -0.000173489 0.000098966 0.000010662 0.000085266 0.000157720 -0.000089202 0.000066646 0.000055057 -0.000139606 0.000030961 -0.000033640 -0.000032139 0.000013620 0.000011785 -0.000071090 -0.000063996 -0.000021125 0.000040518 0.000046040 0.000009962 0.000038242 -0.000040238 0.000002351 0.000024836 -0.000003539 0.000003612 0.000003332 -0.000029346 -0.000002611 -0.000000839 0.000001239 0.000006720 -0.000012826 0.000021439 0.000025061 0.000002856 -0.000008482 -0.000003132 -0.000002667 -0.000000942 0.000028438 -0.000014638 -0.000026515 0.000006524 0.000003960 -0.000005908 -0.000009822 -0.000005199 0.000039298 0.000027973 194.12259999999992 AuxInfo=1/0/N:13,15,14,12,11,10,7,6,5,8,9,4,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:24OO1O1NC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;;s5;;s4s7;s1s5s8;s6s7;s5;s6;s7;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000188852 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:13,15,14,12,11,10,7,6,5,8,9,4,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:24OO1O1NC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;;s5;;s4s7;s1s5s8;s6s7;s5;s6;s7;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12486.inp" -scrdir="/scratch/" chk=000188852-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 000188852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000177 0.000061 0.030571 0.007728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.520815e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.8008644630 168 396 168 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 24 24 24 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 0 194.12259999999992 AuxInfo=1/0/N:13,15,14,12,11,10,7,6,5,8,9,4,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:24OO1O1NC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;;s5;;s4s7;s1s5s8;s6s7;s5;s6;s7;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.696699 0.000000 2.859968 2.281554 0.000000 2.746728 1.293287 1.286743 0.000000 2.487436 4.692957 4.360343 3.807202 0.000000 3.775095 5.036701 5.031666 4.301060 1.446731 0.000000 3.730534 3.004611 3.477117 2.512533 2.897421 2.476607 0.000000 2.386940 2.372810 2.377847 1.481285 2.461304 2.819845 1.436224 0.000000 1.391827 3.447570 2.992874 2.476819 1.441604 2.475965 2.491924 1.402564 0.000000 4.226498 4.326759 4.650534 3.774289 2.491877 1.432388 1.397165 2.420381 2.837611 0.000000 2.971705 5.908971 5.386666 5.000936 1.433425 2.484122 4.330158 3.790316 2.524119 3.793846 0.000000 4.962043 6.444211 6.432819 5.734462 2.476851 1.433517 3.786792 4.253298 3.782182 2.500505 2.832608 0.000000 4.957459 2.974256 3.880819 2.941241 4.412554 3.868595 1.515174 2.574041 3.875783 2.538584 5.845325 5.038248 0.000000 4.367493 7.113385 6.684639 6.245329 2.460929 2.855017 5.161299 4.921758 3.794390 4.287341 1.396832 2.449558 6.642508 0.000000 5.200310 7.343876 7.135798 6.555438 2.848511 2.464048 4.940470 5.108752 4.289443 3.777388 2.449699 1.396175 6.299452 1.429939 0.000000 5.321871 5.075651 5.555256 4.662353 3.476351 2.181366 2.154921 3.419696 3.932982 1.095458 4.663013 2.719923 2.738073 4.913929 4.111173 0.000000 2.691009 6.094009 5.382616 5.165306 2.211794 3.490725 5.007960 4.188273 2.796093 4.697711 1.098657 3.930720 6.503701 2.144902 3.433715 5.641127 0.000000 5.917547 6.953060 7.101820 6.340308 3.465493 2.181453 4.112332 4.879500 4.654182 2.718430 3.928553 1.095950 5.123835 3.446936 2.167044 2.476845 5.026647 0.000000 5.186537 2.541002 4.074117 2.985560 4.915907 4.493293 2.171045 2.928428 4.248585 3.242326 6.325381 5.682019 1.103802 7.182866 6.905691 3.464304 6.911568 5.792851 0.000000 5.851647 4.050163 4.923614 4.025009 4.911940 4.061542 2.161889 3.478076 4.651738 2.630717 6.312356 4.993619 1.101929 6.914943 6.346998 2.365711 7.094740 4.841247 1.793899 0.000000 5.132100 2.986366 3.469562 2.839182 4.925843 4.542211 2.181270 2.864875 4.208533 3.303582 6.340354 5.754866 1.105894 7.222606 6.970228 3.556268 6.908680 5.886007 1.772087 1.787532 0.000000 5.032525 8.042220 7.518820 7.160169 3.453355 3.949720 6.233000 5.902345 4.684320 5.382058 2.163892 3.436738 7.723418 1.094741 2.190601 5.990393 2.461933 4.346342 8.245541 8.009558 8.283822 0.000000 6.273009 8.400316 8.217023 7.633580 3.943464 3.456907 5.911462 6.176846 5.384443 4.663374 3.435835 2.165387 7.201917 2.188544 1.095005 4.812199 4.324899 2.501418 7.819833 7.136596 7.896087 2.514434 0.000000 0.988216 4.667623 3.766998 3.732073 2.560891 3.989209 4.471453 3.234723 1.986089 4.727697 2.524652 4.967946 5.799931 3.887215 4.934523 5.809263 1.933376 6.004664 6.071945 6.626969 6.018958 4.382132 5.954672 0.000000 C11H9NO3 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 0 194.12259999999992 AuxInfo=1/0/N:13,15,14,12,11,10,7,6,5,8,9,4,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:24OO1O1NC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;;s5;;s4s7;s1s5s8;s6s7;s5;s6;s7;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2125868 0.4368694 0.3343953 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= 30723 LenC2= 5456 LenP2D= 18831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.37D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -703.655452259682 -703.588940275885 0.066511983797 -703.981454701618 -0.392514425733 -704.017083911160 -0.035629209542 -704.024028869599 -0.006944958439 -704.027000584918 -0.002971715320 -704.030857495944 -0.003856911025 -704.031009696000 -0.000152200056 -704.031011978269 -0.000002282269 -704.031015553609 -0.000003575341 -704.031080601001 -0.000065047392 -704.031080688137 -0.000000087136 -704.031080724232 -0.000000036095 -704.031080769634 -0.000000045402 -704.031080779111 -0.000000009477 -704.031080784083 -0.000000004972 -704.031080784264 -0.000000000180 -704.031080784279 -0.000000000015 -704.031080784266 0.000000000013 -704.031080784 19 7.007793724381e+02 -3.521028620173e+03 1.177417302488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190885. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.13D-15 1.33D-09 XBig12= 7.26D+02 1.40D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.13D-15 1.33D-09 XBig12= 2.02D+02 2.89D+00. 72 vectors produced by pass 2 Test12= 8.13D-15 1.33D-09 XBig12= 8.77D-01 9.51D-02. 72 vectors produced by pass 3 Test12= 8.13D-15 1.33D-09 XBig12= 5.31D-04 3.54D-03. 58 vectors produced by pass 4 Test12= 8.13D-15 1.33D-09 XBig12= 1.46D-07 3.46D-05. 13 vectors produced by pass 5 Test12= 8.13D-15 1.33D-09 XBig12= 1.34D-11 2.87D-07. 3 vectors produced by pass 6 Test12= 8.13D-15 1.33D-09 XBig12= 3.77D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 362 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.638 7.954 147.211 -0.897 -2.946 68.493 465.403 18.368 338.274 -12.977 -33.498 155.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1150.200S 2017-10-25T02:10:07.000+02:00 -18.82010 -18.79912 -18.79804 -14.20716 -10.00356 -9.96898 -9.94699 -9.94685 -9.94268 -9.93840 -9.93138 -9.92965 -9.92822 -9.92061 -9.90244 -1.10644 -1.00378 -0.95011 -0.82427 -0.78825 -0.73294 -0.72255 -0.70172 -0.64659 -0.63887 -0.58738 -0.56634 -0.55578 -0.51845 -0.49196 -0.48767 -0.45881 -0.45052 -0.43943 -0.43212 -0.41423 -0.41149 -0.39813 -0.38388 -0.37505 -0.36302 -0.35221 -0.34454 -0.34206 -0.32457 -0.32257 -0.29664 -0.26475 -0.26182 -0.25328 -0.24852 -0.22881 -0.20455 -0.12814 -0.08845 -0.06336 -0.02573 0.00310 0.02497 0.05759 0.08349 0.09541 0.10360 0.10929 0.11221 0.11641 0.12839 0.14515 0.15130 0.16804 0.17708 0.18054 0.20142 0.20288 0.21377 0.22164 0.23680 0.24338 0.24839 0.24954 0.25355 0.26989 0.27534 0.28479 0.30357 0.30860 0.32193 0.33905 0.34072 0.34455 0.34800 0.35650 0.35998 0.36359 0.38022 0.38788 0.39641 0.40345 0.40547 0.42027 0.42862 0.43485 0.44792 0.47055 0.48942 0.50161 0.50729 0.53055 0.54519 0.54769 0.55764 0.56710 0.57670 0.60376 0.61316 0.62895 0.64675 0.66638 0.66851 0.69773 0.71556 0.74677 0.76004 0.78481 0.79371 0.80988 0.83266 0.84950 0.87224 0.89317 0.90244 0.92498 0.96245 0.97766 0.98618 1.01873 1.03664 1.08791 1.11320 1.11988 1.13934 1.14713 1.16446 1.18214 1.21654 1.28262 1.28853 1.33118 1.36553 1.43772 1.60740 1.68229 1.73834 22.22946 22.45059 22.54618 22.56596 22.58354 22.62224 22.65600 22.67757 22.71479 22.74784 22.78316 31.32852 41.46852 41.49293 41.54228 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 O O O N C C C C C C C C C C C H H H H H H H H H -0.388813 -0.195954 -0.168675 0.012029 0.287930 0.457228 0.430480 0.107464 -0.002472 -0.723052 -0.337278 -0.437716 -0.808821 -0.266846 -0.235363 0.250412 0.192206 0.250793 0.270075 0.225090 0.240136 0.236712 0.236300 0.368136 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 15 O O O N C C C C C C C C C C C -0.020677 -0.195954 -0.168675 0.012029 0.287930 0.457228 0.430480 0.107464 -0.002472 -0.472640 -0.145072 -0.186923 -0.073520 -0.030134 0.000937 0.00000 -2.38455678e+00 5.38612872e-01 3.98849320e-02 2.22637931e+02 7.95390506e+00 1.47211137e+02 -8.97274928e-01 -2.94637099e+00 6.84927602e+01 -12.2758 -0.0009 -0.0008 -0.0007 4.5674 8.0107 60.4073 68.1289 91.9978 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 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 60.4040 68.1261 91.9965 150.6435 158.0266 185.7922 208.6546 229.2757 270.4235 288.9709 295.1496 337.3242 411.4846 431.5615 460.1804 510.4176 525.6245 564.9550 574.4616 596.7091 633.9763 661.3016 714.9501 738.9561 749.2270 783.1329 841.5244 844.4313 870.8959 891.7998 953.2217 992.0277 1000.1548 1030.3747 1044.3662 1052.0555 1081.1570 1151.9276 1157.4680 1184.7435 1225.9559 1237.2841 1259.6144 1305.8830 1338.0713 1375.0395 1404.6424 1417.0785 1423.1218 1442.3494 1452.9668 1462.4811 1477.3254 1511.2356 1585.4589 1606.4055 1641.5629 2990.5195 3072.9817 3094.7499 3102.9218 3131.4041 3139.9086 3148.8987 3168.3476 3595.5821 8.7451 7.8642 2.9760 2.1929 1.7600 2.8313 1.7630 3.5309 3.3900 6.3637 3.4945 5.5726 4.2164 5.7392 3.6397 4.0000 7.0163 4.4170 3.6405 6.6662 5.8617 6.1953 6.0963 8.6622 1.3368 3.2696 4.5894 1.3479 5.3724 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