Gaussian 09 GINC-KIMIK2031 CBGUSER 000226767 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,16,15,13,14,12,10,9,11,8,6,4,3,5,7,17,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s2s7;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28502.inp" -scrdir="/scratch/" chk=000226767.chk nprocshared=4 mem=7500MB #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 000226767 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 16 16 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 18 18 18 17 18 17 4 5 9 6 10 7 11 8 12 8 17 19 13 20 15 21 14 22 16 23 14 24 25 16 26 27 28 29 30 1.3655 1.4317 1.2341 1.4399 1.4194 1.4173 1.4195 1.4176 1.3973 1.4054 1.3971 1.4055 1.391 1.4617 1.0898 1.3975 1.087 1.3974 1.087 1.3914 1.0877 1.3914 1.0885 1.3862 1.0862 1.0857 1.3861 1.0861 1.0857 1.0931 1.094 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 17 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 13 4 4 15 5 5 14 6 6 16 9 9 14 11 11 13 10 10 16 12 12 15 1 1 2 1 1 1 28 28 29 1 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 5 9 9 6 10 10 7 11 11 8 12 12 8 17 17 7 19 19 13 20 20 15 21 21 14 22 22 16 23 23 14 24 24 13 25 25 16 26 26 15 27 27 2 7 7 28 29 30 29 30 30 116.5771 119.2069 124.1174 116.6758 119.1791 124.1493 116.6716 119.9366 120.5842 119.4792 119.9487 120.5752 119.4761 120.8583 122.9049 116.2367 120.8704 119.8155 119.3142 122.1628 121.1281 116.709 122.1692 121.1158 116.715 121.0217 121.836 117.1424 121.0219 120.5535 118.4246 119.9851 119.9151 120.0998 119.5704 120.1946 120.235 119.978 119.9147 120.1073 119.5841 120.1579 120.2579 124.5563 111.2891 124.1546 108.1441 110.1495 110.1721 108.8014 108.8053 110.7064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 18 18 17 17 17 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 5 5 17 17 5 5 8 8 3 3 20 20 4 4 21 21 5 5 22 22 6 6 23 23 9 9 24 24 10 10 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 18 18 18 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16 2 7 28 29 30 6 10 6 10 7 11 7 11 13 20 13 20 8 12 8 12 15 21 15 21 8 17 8 17 14 22 14 22 7 19 7 19 16 23 16 23 6 19 6 19 1 2 1 2 14 24 14 24 16 26 16 26 13 25 13 25 15 27 15 27 11 25 11 25 12 27 12 27 -0.0013 -179.9473 -179.9527 61.2634 -61.1511 -0.0024 -179.999 -179.9963 0.0071 0.0136 -179.9927 -179.9921 0.0017 179.9915 -0.005 -0.0025 -179.999 -0.0067 179.9922 179.9901 -0.0109 179.9989 0.0016 0.0022 -179.995 -0.0159 179.9102 179.9903 -0.0836 0.0097 -179.9957 -179.9965 -0.0019 0.0047 -179.9693 -179.9942 0.0318 0.0052 -179.9963 -179.9958 0.0026 0.0067 179.9809 -179.9242 0.05 90.0165 -89.9297 -90.0541 89.9996 -0.0079 179.9949 179.9887 -0.0085 0.0126 179.995 -179.99 -0.0076 -0.0202 -179.9999 179.9849 0.0053 0.0098 -179.9988 -179.9886 0.0027 0.0192 179.9988 -179.9836 -0.004 -0.0185 179.9901 179.9991 0.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7991 LenP2D= 26729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.72D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00994 0.01393 0.01775 0.01812 0.01836 0.01938 0.01947 0.01976 0.01986 0.02005 0.02050 0.02067 0.02089 0.02112 0.02135 0.02152 0.02188 0.02190 0.02198 0.02202 0.02238 0.02246 0.02500 0.06165 0.10038 0.10780 0.13395 0.15087 0.15562 0.15992 0.15999 0.16000 0.16001 0.16010 0.16036 0.16090 0.16217 0.16286 0.21210 0.21944 0.22006 0.22343 0.22664 0.23331 0.24388 0.24537 0.24573 0.24972 0.25583 0.27891 0.33037 0.34353 0.34416 0.34521 0.34711 0.34977 0.35006 0.35163 0.35264 0.35287 0.35317 0.35374 0.35419 0.36115 0.38352 0.39385 0.40132 0.40519 0.42054 0.42414 0.43224 0.43739 0.44351 0.45496 0.45613 0.46011 0.46308 0.47141 0.47617 0.49422 0.50145 0.62049 0.80691 RFO step: Lambda=-5.47874617D-07. 1 2 3 0.00203838 0.00000304 0.00000000 0.00000300 0.00000147 0.00000147 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.65936 2.79478 2.37836 2.77040 2.73798 2.70065 2.72143 2.70050 2.77251 2.70759 2.71143 2.70414 2.63154 2.82644 2.06629 2.64438 2.06669 2.64967 2.06660 2.64588 2.06197 2.64181 2.07164 2.68548 2.07015 2.07023 2.69340 2.07045 2.06925 2.07736 2.08456 2.08474 2.00904 2.10121 2.11276 2.06921 2.07369 2.15489 2.05460 2.07402 2.07056 2.13860 2.08864 2.09809 2.09645 2.08977 2.13294 2.06047 2.13903 2.07076 2.07339 2.12388 2.09044 2.06887 2.11725 2.09879 2.06715 2.11571 2.06774 2.09974 2.10788 2.07139 2.10391 2.08884 2.09532 2.09903 2.09817 2.08975 2.09527 2.10562 2.08891 2.08866 2.08293 2.10477 2.09549 2.10211 1.95130 2.22977 1.82740 1.92719 1.92708 1.94035 1.93959 1.90173 -0.00003 -3.13992 3.12160 1.03164 -1.07259 0.00185 -3.13964 -3.13942 0.00228 -0.00403 3.14047 3.13725 -0.00144 -3.14064 0.00118 0.00127 -3.14009 0.00091 3.14140 -3.14078 -0.00029 -3.14130 0.00059 0.00040 -3.14090 0.00349 -3.13659 -3.14112 0.00198 0.00047 -3.13991 -3.13811 0.00470 -0.00148 3.13923 3.14123 -0.00125 -0.00020 -3.14126 3.14028 -0.00078 -0.00076 -3.14147 3.13938 -0.00133 3.10333 -0.03641 -0.03677 3.10668 -0.00009 3.14133 3.14128 -0.00049 -0.00001 -3.14128 3.14129 0.00002 0.00073 -3.14096 3.14109 -0.00060 0.00059 -3.14099 -3.14154 0.00006 -0.00093 3.14076 3.14084 -0.00066 -0.00049 3.14109 3.14078 -0.00082 -0.00020 0.00005 -0.00014 0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00014 -0.00005 0.00008 -0.00004 -0.00006 0.00002 0.00002 0.00006 0.00000 0.00002 0.00000 0.00002 0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00007 -0.00003 0.00006 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00007 -0.00006 -0.00003 0.00001 0.00002 0.00010 -0.00012 0.00001 -0.00006 0.00001 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00025 -0.00015 -0.00011 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00040 -0.00010 -0.00040 0.00000 -0.00001 0.00001 0.00006 -0.00003 -0.00021 -0.00002 0.00015 -0.00015 -0.00025 0.00035 -0.00005 -0.00011 -0.00002 -0.00001 -0.00004 -0.00010 -0.00005 -0.00002 0.00002 -0.00009 -0.00002 -0.00007 -0.00019 -0.00004 -0.00003 -0.00008 0.00004 0.00003 0.00033 -0.00019 0.00029 -0.00010 0.00008 -0.00008 0.00000 0.00006 0.00005 -0.00012 0.00003 -0.00014 0.00011 0.00026 -0.00034 0.00006 -0.00025 -0.00021 0.00046 -0.00001 0.00006 -0.00004 0.00009 -0.00013 0.00004 0.00003 0.00009 -0.00013 0.00013 -0.00015 0.00002 0.00012 -0.00012 0.00000 -0.00009 0.00003 0.00006 -0.00011 0.00004 0.00007 0.00004 -0.00009 0.00005 0.00027 -0.00003 -0.00024 0.00027 0.00009 -0.00004 0.00007 0.00004 -0.00039 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-0.00130 -0.00124 -0.00099 -0.00027 -0.00089 -0.00017 0.00167 0.00178 0.00157 0.00167 0.00009 -0.00016 0.00062 0.00036 0.00003 -0.00021 0.00051 0.00026 -0.00024 0.00004 -0.00054 -0.00026 -0.00047 -0.00014 -0.00054 -0.00021 0.00027 -0.00001 0.00052 0.00024 0.00075 0.00043 0.00100 0.00068 2.65868 2.79482 2.37800 2.77044 2.73796 2.70061 2.72141 2.70047 2.77226 2.70752 2.71181 2.70397 2.63122 2.82712 2.06627 2.64442 2.06670 2.64971 2.06662 2.64588 2.06198 2.64189 2.07168 2.68549 2.07015 2.07021 2.69329 2.07042 2.06924 2.07724 2.08459 2.08477 2.00946 2.10106 2.11295 2.06918 2.07385 2.15469 2.05464 2.07396 2.07069 2.13853 2.08858 2.09802 2.09659 2.09019 2.13260 2.06039 2.13873 2.07056 2.07389 2.12381 2.09046 2.06892 2.11728 2.09861 2.06730 2.11564 2.06784 2.09970 2.10794 2.07140 2.10384 2.08892 2.09526 2.09900 2.09814 2.08978 2.09526 2.10553 2.08892 2.08874 2.08297 2.10459 2.09563 2.10303 1.95075 2.22940 1.82747 1.92714 1.92720 1.94040 1.93977 1.90137 -0.00072 -3.14052 3.12387 1.03383 -1.07001 0.00011 3.14147 -3.14149 -0.00013 -0.00362 3.14063 3.13798 -0.00095 -3.14078 0.00050 0.00080 -3.14109 0.00264 -3.14077 -3.13873 0.00105 3.14115 -0.00063 -0.00067 3.14073 0.00445 -3.13573 -3.13991 0.00309 0.00033 -3.13976 -3.13850 0.00460 -0.00186 3.13813 3.14155 -0.00164 -0.00079 3.14140 3.13897 -0.00202 -0.00175 3.14144 3.13849 -0.00150 3.10500 -0.03463 -0.03520 3.10835 0.00001 3.14116 -3.14129 -0.00013 0.00002 -3.14149 -3.14138 0.00029 0.00049 -3.14092 3.14055 -0.00086 0.00013 -3.14113 3.14111 -0.00015 -0.00066 3.14075 3.14136 -0.00041 0.00026 3.14152 -3.14141 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000041 0.009619 0.002038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.501160e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 18 18 18 17 18 17 4 5 9 6 10 7 11 8 12 8 17 19 13 20 15 21 14 22 16 23 14 24 25 16 26 27 28 29 30 1.4073 1.4789 1.2586 1.466 1.4489 1.4291 1.4401 1.429 1.4672 1.4328 1.4348 1.431 1.3926 1.4957 1.0934 1.3993 1.0936 1.4021 1.0936 1.4001 1.0911 1.398 1.0963 1.4211 1.0955 1.0955 1.4253 1.0956 1.095 1.0993 1.1031 1.1032 -DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 17 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 13 4 4 15 5 5 14 6 6 16 9 9 14 11 11 13 10 10 16 12 12 15 1 1 2 1 1 1 28 28 29 1 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 5 9 9 6 10 10 7 11 11 8 12 12 8 17 17 7 19 19 13 20 20 15 21 21 14 22 22 16 23 23 14 24 24 13 25 25 16 26 26 15 27 27 2 7 7 28 29 30 29 30 30 115.1096 120.3902 121.0525 118.5573 118.8137 123.4663 117.72 118.8327 118.6344 122.5326 119.6705 120.2116 120.1178 119.7348 122.2086 118.0565 122.5576 118.646 118.7964 121.6892 119.7734 118.5373 121.3093 120.2516 118.4391 121.221 118.4728 120.3062 120.7729 118.6822 120.5449 119.6817 120.0527 120.2655 120.2162 119.7338 120.0499 120.6432 119.6856 119.6712 119.343 120.5943 120.0627 120.4422 111.8013 127.7565 104.7025 110.4196 110.4136 111.174 111.1302 108.9608 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0003|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 18 18 17 17 17 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 5 5 17 17 5 5 8 8 3 3 20 20 4 4 21 21 5 5 22 22 6 6 23 23 9 9 24 24 10 10 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 17 17 18 18 18 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 2 7 28 29 30 6 10 6 10 7 11 7 11 13 20 13 20 8 12 8 12 15 21 15 21 8 17 8 17 14 22 14 22 7 19 7 19 16 23 16 23 6 19 6 19 1 2 1 2 14 24 14 24 16 26 16 26 13 25 13 25 15 27 15 27 11 25 11 25 12 27 12 -0.0016 -179.9042 178.8546 59.1088 -61.4547 0.1059 180.1119 -179.8753 0.1306 -0.2307 179.9358 179.751 -0.0824 -179.9456 0.0675 0.0728 -179.9142 0.0523 -180.0113 -179.9532 -0.0169 180.017 0.0339 0.0228 180.0398 0.2002 -179.7131 -179.9731 0.1136 0.0267 -179.9036 -179.8002 0.2694 -0.0845 179.8647 179.9791 -0.0717 -0.0115 180.0191 179.9246 -0.0449 -0.0438 180.007 179.8731 -0.0761 177.8078 -2.0859 -2.1069 177.9994 -0.0049 179.9848 -180.0178 -0.028 -0.0006 -179.9821 -180.0173 0.0013 0.042 -179.9636 179.9711 -0.0345 0.034 -179.9657 180.0029 0.0032 -0.0535 179.9522 179.9568 -0.0375 -0.0282 179.9715 -180.0468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,16,15,13,14,12,10,9,11,8,6,4,3,5,7,17,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s2s7;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301946 0.000000 4.463640 4.583024 0.000000 4.942006 5.074547 1.439881 0.000000 3.221141 3.302377 1.419368 2.466250 0.000000 4.381536 4.495893 2.466013 1.419500 2.824547 0.000000 2.334621 2.384326 2.438588 2.819685 1.397341 2.425066 0.000000 3.129809 3.204623 2.819352 2.438640 2.425134 1.397097 1.390980 0.000000 5.517197 5.638402 1.417349 2.524179 2.414496 3.793199 3.703582 4.234413 0.000000 6.317417 6.463916 2.524768 1.417594 3.793784 2.414763 4.234969 3.703730 3.030626 0.000000 3.424870 3.465120 2.453533 3.759490 1.405439 4.229711 2.420888 3.701102 2.771344 4.975902 0.000000 5.415620 5.529428 3.759337 2.453586 4.229767 1.405495 3.701036 2.420688 4.975352 2.771335 5.634658 0.000000 5.634508 5.730955 2.463913 3.802067 2.799808 4.928255 4.196823 5.070768 1.397540 4.427607 2.400285 6.210895 0.000000 4.733287 4.792023 2.844844 4.284159 2.434511 5.104375 3.701268 4.859112 2.410654 5.235445 1.391395 6.487608 1.386245 0.000000 7.066966 7.213715 3.802450 2.464115 4.928683 2.800108 5.071134 4.196874 4.427496 1.397439 6.211280 2.400384 5.823957 6.589852 0.000000 6.683009 6.815101 4.284102 2.844800 5.104463 2.434592 4.859120 3.701089 5.234930 2.410381 6.487639 1.391429 6.589483 7.126117 1.386131 0.000000 1.365458 1.234059 3.800846 4.279178 2.511653 3.726430 1.461726 2.422638 4.926021 5.692147 2.883049 4.840378 5.121743 4.274070 6.469965 6.114473 0.000000 1.431654 2.718811 5.839019 6.357031 4.528109 5.735130 3.662904 4.417984 6.826820 7.739665 4.471802 6.686526 6.784388 5.721293 8.460196 7.999262 2.379774 0.000000 3.170854 3.207315 3.909087 3.426764 3.405572 2.157232 2.146368 1.089814 5.323618 4.570983 4.566167 2.645201 6.125616 5.813004 4.817465 4.033834 2.595957 4.245193 0.000000 6.501037 6.636065 2.187061 2.799129 3.417668 4.203421 4.613343 4.922453 1.086970 2.758243 3.857033 5.179100 2.121357 3.371495 4.104866 5.145442 5.916818 7.843968 6.002628 0.000000 6.992309 7.143520 2.799797 2.187186 4.203985 3.417899 4.923026 4.613485 2.758438 1.087010 5.179662 3.857072 4.105066 5.145997 2.121367 3.371334 6.379872 8.416337 5.551778 2.120649 0.000000 2.969202 2.944860 3.450021 4.648055 2.184287 4.878548 2.682811 4.070473 3.858352 5.942028 1.087705 6.256547 3.367235 2.121307 7.111798 7.246353 2.545097 3.740335 4.746250 4.943291 6.223085 0.000000 5.440938 5.532632 4.635799 3.442503 4.860879 2.171588 4.048963 2.660954 5.931801 3.859717 6.238002 1.088539 7.099172 7.230262 3.377245 2.136100 4.931376 6.574492 2.417733 6.216840 4.945056 6.716395 0.000000 6.655220 6.753550 3.441108 4.677344 3.885936 5.898283 5.282981 6.132270 2.155670 5.076804 3.387292 7.124044 1.086158 2.147472 6.463717 7.367950 6.181132 7.759267 7.195852 2.427954 4.547390 4.260043 8.058351 0.000000 5.251801 5.285862 3.930555 5.369771 3.417114 6.158994 4.572099 5.816688 3.397120 6.301982 2.152743 7.550731 2.148536 1.085718 7.665350 8.211131 4.894961 6.036035 6.715075 4.262181 6.154830 2.433837 8.262720 2.477672 0.000000 8.128286 8.281574 4.677757 3.441236 5.898678 3.886159 6.132584 5.282955 5.076797 2.155510 7.124417 3.387334 6.463786 7.368345 1.086081 2.147386 7.544023 9.528067 5.885916 4.547341 2.427928 8.069505 4.273455 6.971279 8.422951 0.000000 7.523984 7.652817 5.369641 3.930446 6.158868 3.416887 5.816315 4.571502 6.301530 3.396969 7.550567 2.152333 7.665009 8.211044 2.148624 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5.792530 6.605745 0.000000 6.284818 7.386640 4.336494 2.871221 5.193828 2.459488 4.938012 3.765607 5.245618 2.456554 6.591274 1.397987 6.611421 7.189934 1.425289 0.000000 1.407274 1.258574 3.899350 4.392500 2.594003 3.824088 1.495687 2.477004 5.067691 5.818225 3.035431 4.956241 5.292330 4.435555 6.592189 6.234969 0.000000 1.478932 2.684593 6.264473 6.508602 5.022225 5.580622 3.761808 4.153278 7.491033 7.883522 5.372908 6.322039 7.710037 6.757693 8.400747 7.713336 2.435987 0.000000 2.239015 3.905350 3.950622 3.468005 3.462509 2.181414 2.145163 1.093434 5.379423 4.635322 4.682958 2.691464 6.210707 5.915696 4.878991 4.085548 2.647565 3.631340 0.000000 7.096221 6.482228 2.188760 2.745585 3.469576 4.174939 4.694789 4.935632 1.093643 2.648927 3.912123 5.146083 2.148592 3.422443 3.996931 5.085198 6.039385 8.435780 6.013335 0.000000 7.232692 7.246986 2.802285 2.193804 4.239963 3.456590 5.000017 4.671544 2.680389 1.093595 5.186359 3.918177 4.016100 5.103102 2.149984 3.436007 6.488290 8.686089 5.609180 1.973921 0.000000 4.056328 2.095055 3.461923 4.700321 2.175812 4.954561 2.756029 4.138205 3.909811 5.987224 1.091145 6.362384 3.437487 2.166300 7.168229 7.337368 2.661638 4.749083 4.842127 5.003265 6.227563 0.000000 4.645712 6.257358 4.681006 3.472689 4.933027 2.180666 4.082451 2.691631 5.962375 3.921198 6.348277 1.096266 7.150851 7.312886 3.438385 2.171154 5.007860 5.953865 2.434530 6.186368 5.014422 6.808722 0.000000 7.680133 6.319913 3.459325 4.685925 3.953477 5.942785 5.420317 6.211095 2.166477 5.029367 3.437958 7.172019 1.095474 2.188338 6.416977 7.379525 6.363649 8.768831 7.286543 2.470456 4.444363 4.342972 8.107946 0.000000 6.477693 4.581271 3.949360 5.415379 3.457300 6.242100 4.704420 5.915201 3.431097 6.313472 2.163810 7.653790 2.186060 1.095520 7.686732 8.285375 5.071204 7.242918 6.838517 4.323965 6.111473 2.494116 8.361993 2.521809 0.000000 8.022306 8.682418 4.712307 3.455847 5.973705 3.924231 6.225005 5.359036 5.041888 2.165191 7.188258 3.427598 6.423578 7.379546 1.095635 2.185843 7.676081 9.494528 5.956832 4.438676 2.465566 8.128245 4.343379 6.908854 8.435913 0.000000 7.022890 8.316659 5.431492 3.966162 6.261075 3.455449 5.906754 4.651783 6.316644 3.444977 7.668631 2.170622 7.691458 8.284886 2.189547 1.094999 7.126541 8.398688 4.785692 6.093700 4.331109 8.387239 2.512431 8.434475 9.380308 2.516193 0.000000 2.054490 3.754028 6.958731 7.001501 5.827457 5.906590 4.458368 4.540440 8.260337 8.311424 6.334633 6.419099 8.601742 7.731283 8.661453 7.814476 3.318176 1.099293 3.784570 9.146866 9.195010 5.785544 5.872993 9.678029 8.273899 9.740107 8.377641 0.000000 2.131304 2.649433 6.521058 6.899524 5.217857 6.083545 4.104908 4.670782 7.661606 8.290521 5.382258 6.909344 7.756500 6.718383 8.889108 8.279256 2.719604 1.103104 4.271836 8.642016 9.034404 4.658157 6.607303 8.781676 7.104147 9.979364 9.002448 1.816947 0.000000 2.131301 2.681288 6.548716 6.906372 5.251741 6.069966 4.116488 4.654324 7.702903 8.295130 5.439126 6.878278 7.813468 6.783168 8.878810 8.252809 2.736726 1.103199 4.231311 8.679522 9.049099 4.722533 6.560101 8.843651 7.178972 9.969768 8.966997 1.816548 1.795747 0.000000 0.5621807 0.3564681 0.2184685 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7944 LenP2D= 26516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.52D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -766.079847623809 -766.072487821797 0.007359802012 -766.238145732525 -0.165657910728 -766.169972426065 0.068173306461 -766.339953551728 -0.169981125663 -766.353400693826 -0.013447142099 -766.354144427762 -0.000743733936 -766.354445256754 -0.000300828992 -766.354455591039 -0.000010334286 -766.354457633292 -0.000002042252 -766.354413868422 0.000043764870 -766.354413835939 0.000000032483 -766.354414016913 -0.000000180974 -766.354414070084 -0.000000053172 -766.354414081557 -0.000000011473 -766.354414082299 -0.000000000742 -766.354414082347 -0.000000000048 -766.354414082339 0.000000000007 -766.354414082 18 7.637223006595e+02 -4.196156313162e+03 1.460654137618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 983040000 MDV= 764269590 LenX= 764269590 LenY= 764227533 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15613021e-01 -6.06257018e-02 -7.44353708e-01 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.012280078 -0.003582682 -0.019939930 0.019751181 0.007842037 0.023407785 -0.002680209 -0.012750454 -0.000464452 -0.014522051 -0.005254368 -0.001328710 0.005251728 -0.014537815 -0.000275129 -0.010805153 0.002899644 0.000166256 -0.021545472 0.041971093 -0.003298383 0.034586837 -0.000205988 0.002655188 -0.007464908 -0.007345666 -0.000982192 -0.006443384 -0.008546038 -0.000953565 0.012852558 -0.015916420 -0.000418752 -0.013271562 0.012000844 -0.000342802 -0.022600323 -0.006057268 -0.001863035 0.022139398 0.004952513 0.001758648 -0.004161403 -0.023045555 -0.001561088 0.003018642 0.024227990 0.001506114 -0.004050335 -0.009001301 -0.000099461 0.021171633 0.008569426 -0.003609783 -0.000386394 0.004152962 -0.000055883 -0.006609770 0.001182034 -0.000328733 0.001528483 -0.006469212 -0.000213807 0.003307787 0.006394202 0.000898202 0.004713400 0.004079794 0.000612561 -0.002262128 -0.005868716 -0.000462706 0.005327772 -0.003918188 0.000182767 -0.005723795 -0.002657595 -0.000503753 -0.004424475 0.005050314 0.000001414 -0.003020260 -0.000977698 -0.005893188 0.005409941 -0.001428343 0.005659121 0.003192343 0.004240453 0.005747297 0.041971093 0.010607701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.379101197439 -766.379153243906 -0.000052046467 -766.379151880305 0.000001363600 -766.379153772960 -0.000001892655 -766.379153780091 -0.000000007131 -766.379153805811 -0.000000025720 -766.379153807323 -0.000000001512 -766.379153807428 -0.000000000105 -766.379153807414 0.000000000014 -766.379153807 9 7.625412213445e+02 -4.154601988362e+03 1.440763657361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 983040000 MDV= 764269590 LenX= 764269590 LenY= 764227533 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13239 0.85930 0.94948 0.89474 1.09336 1.06104 1.26203 0.31186 0.25563 0.47575 1.13252 0.85916 0.97288 0.86481 1.13705 1.21727 1.02489 0.28334 0.38134 0.39229 1.17434 0.81374 0.74960 0.47950 0.90855 0.91769 0.77762 -0.19492 -0.08652 0.21854 1.17435 0.81372 0.75274 0.48208 0.92223 0.91395 0.76392 -0.09579 -0.11332 0.20968 1.17435 0.81375 0.74933 0.49724 0.91691 0.90595 0.77469 -0.22175 -0.08541 0.21134 1.17432 0.81377 0.75242 0.45120 0.92420 0.91787 0.77646 -0.12469 -0.38688 0.20699 1.17430 0.81378 0.74430 0.50319 0.88397 0.92342 0.80670 -0.04615 -0.10582 0.23880 1.17437 0.81381 0.75163 0.62214 0.92382 0.96188 0.72448 0.20570 0.25761 0.22606 1.17435 0.81399 0.74986 0.55457 0.94385 0.91332 0.76448 0.18378 0.05359 0.24673 1.17436 0.81399 0.75090 0.54680 0.91452 0.94269 0.76234 0.03842 0.16484 0.24482 1.17437 0.81395 0.75280 0.57965 0.96767 0.91193 0.73789 0.19532 0.02012 0.23132 1.17438 0.81397 0.75369 0.56490 0.92732 0.93279 0.75099 0.11878 0.17312 0.24569 1.17441 0.81409 0.75363 0.54003 0.91727 0.93842 0.75115 -0.00937 0.14073 0.24354 1.17441 0.81409 0.75396 0.54502 0.92248 0.93473 0.74891 0.04310 0.07502 0.24424 1.17442 0.81409 0.75533 0.53839 0.94283 0.91202 0.74585 0.14746 -0.02058 0.24062 1.17440 0.81413 0.75372 0.53887 0.93123 0.92221 0.75568 0.05212 0.06430 0.24224 1.17462 0.81374 0.79886 0.28101 0.92156 0.78651 0.73411 0.08860 0.06487 0.17376 1.17437 0.81431 0.75173 0.66867 0.71788 0.93186 0.97787 0.07118 0.18547 0.20551 0.51127 0.20553 0.51991 0.25576 0.51892 0.25465 0.50759 0.18450 0.51612 0.23250 0.51622 0.25476 0.51587 0.25337 0.51582 0.25369 0.51566 0.25073 0.51326 0.25613 0.50968 0.24812 0.50988 0.24861 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.295585 -0.265558 0.241876 0.176443 0.263581 0.494337 0.063511 -0.661501 -0.398526 -0.353670 -0.385017 -0.455636 -0.263903 -0.255968 -0.250425 -0.248914 0.162363 -0.498855 0.283204 0.224327 0.226427 0.307913 0.251375 0.229019 0.230758 0.230496 0.233608 0.230607 0.242204 0.241509 0.00000 -6.76316213e-01 5.21419625e-01 -7.19113817e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7190 1.3253 -0.1828 2.1783 -91.4786 -86.0580 -109.3200 7.4480 -1.1250 -2.5405 4.1403 9.5609 -13.7011 7.4480 -1.1250 -2.5405 -55.4995 14.0709 27.7994 8.9749 46.6350 3.0288 6.4787 13.0086 9.1590 -1.6978 -3409.3303 -2206.7241 -158.9295 74.2085 8.4478 -52.6353 76.9603 25.6458 135.1170 -831.2042 -676.8382 -487.1055 9.9583 6.0227 -10.2855 0 -766.3791538 9.055E-9 7.191E-5 3.0781748,7.1082746,-10.1864495,5.5374387,-0.836436,-1.8888211 C01 [X(C16H12O2)] -0.6763162 0.5214196 -0.0719114 @ -0.000180883 -0.000223520 -0.000033009 -0.000204054 -0.000037801 -0.000005741 -0.000007267 -0.000020032 0.000001108 0.000031834 0.000047179 -0.000003927 0.000061950 0.000002639 0.000007865 -0.000128855 0.000008939 0.000037447 -0.000223861 -0.000075312 -0.000004738 0.000188842 0.000020505 -0.000002705 -0.000017523 0.000027656 -0.000004670 0.000001006 -0.000018953 -0.000010071 0.000004414 0.000083529 -0.000037717 0.000070458 -0.000021306 0.000004120 0.000039492 -0.000027964 -0.000006913 0.000001881 -0.000027117 -0.000009825 -0.000016056 0.000040226 0.000005450 -0.000059950 -0.000053932 -0.000000293 0.000379500 0.000180678 0.000002418 0.000024277 0.000076967 0.000058926 -0.000019860 0.000021965 -0.000008592 0.000006335 0.000001568 0.000003381 0.000009751 -0.000013177 -0.000028196 0.000023846 0.000018676 0.000029880 -0.000011303 0.000002426 0.000010787 0.000011260 -0.000001726 -0.000008751 0.000006201 0.000000689 -0.000018041 0.000006393 -0.000011300 -0.000015316 0.000006706 0.000004896 0.000017113 -0.000013817 -0.000003814 0.000015209 -0.000006818 0.000012611 0.000019903 0.000016100 -0.000015194 -0.000015102 224.1699999999999 AuxInfo=1/0/N:18,16,15,13,14,12,10,9,11,8,6,4,3,5,7,17,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s2s7;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000226767 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,16,15,13,14,12,10,9,11,8,6,4,3,5,7,17,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s2s7;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29406.inp" -scrdir="/scratch/" chk=000226767-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 000226767 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 16 16 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000383 0.000070 0.114511 0.021559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.356212e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1184.9179065420 204 480 204 62 62 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,16,15,13,14,12,10,9,11,8,6,4,3,5,7,17,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s2s7;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314997 0.000000 4.908797 4.497772 0.000000 5.046857 5.286114 1.466031 0.000000 3.785731 3.058520 1.448875 2.529346 0.000000 4.104113 4.939163 2.501657 1.440119 2.893107 0.000000 2.404357 2.475144 2.510387 2.898139 1.467150 2.479604 0.000000 2.674843 3.671302 2.857198 2.485635 2.473541 1.434827 1.392550 0.000000 6.207219 5.427689 1.429120 2.520530 2.474123 3.817744 3.810181 4.285998 0.000000 6.410388 6.708866 2.549900 1.429042 3.858156 2.455740 4.325411 3.772741 2.991420 0.000000 4.422860 2.884437 2.478265 3.826123 1.432794 4.325565 2.542909 3.797102 2.818671 5.027868 0.000000 4.905258 6.152709 3.817637 2.489089 4.323883 1.430972 3.773382 2.483328 5.008576 2.825041 5.756466 0.000000 6.594003 5.323105 2.470147 3.809859 2.858002 4.971798 4.324871 5.143195 1.399346 4.390764 2.445938 6.263700 0.000000 5.820476 4.201284 2.853840 4.319860 2.468397 5.173486 3.822800 4.941812 2.438671 5.242179 1.400138 6.576242 1.421094 0.000000 6.927627 7.619244 3.828679 2.467931 4.996424 2.828598 5.152790 4.263402 4.393222 1.402147 6.275047 2.436934 5.792531 6.605746 0.000000 6.284819 7.386641 4.336494 2.871221 5.193828 2.459489 4.938013 3.765607 5.245618 2.456554 6.591274 1.397987 6.611421 7.189935 1.425288 0.000000 1.407274 1.258574 3.899351 4.392501 2.594004 3.824088 1.495687 2.477004 5.067691 5.818225 3.035432 4.956242 5.292330 4.435555 6.592190 6.234970 0.000000 1.478932 2.684594 6.264474 6.508602 5.022226 5.580622 3.761809 4.153279 7.491033 7.883522 5.372909 6.322040 7.710037 6.757694 8.400748 7.713336 2.435987 0.000000 2.239015 3.905350 3.950622 3.468005 3.462509 2.181414 2.145163 1.093434 5.379422 4.635322 4.682958 2.691465 6.210707 5.915696 4.878991 4.085549 2.647564 3.631341 0.000000 7.096222 6.482228 2.188760 2.745585 3.469576 4.174939 4.694789 4.935632 1.093643 2.648928 3.912122 5.146084 2.148592 3.422443 3.996932 5.085199 6.039386 8.435780 6.013335 0.000000 7.232693 7.246986 2.802285 2.193804 4.239963 3.456590 5.000016 4.671544 2.680388 1.093595 5.186358 3.918177 4.016100 5.103102 2.149985 3.436007 6.488290 8.686089 5.609180 1.973922 0.000000 4.056329 2.095055 3.461922 4.700320 2.175812 4.954560 2.756029 4.138205 3.909810 5.987224 1.091145 6.362384 3.437487 2.166300 7.168229 7.337368 2.661639 4.749084 4.842127 5.003264 6.227562 0.000000 4.645712 6.257359 4.681006 3.472689 4.933027 2.180665 4.082452 2.691631 5.962375 3.921198 6.348277 1.096266 7.150851 7.312886 3.438385 2.171155 5.007860 5.953866 2.434530 6.186369 5.014422 6.808722 0.000000 7.680134 6.319913 3.459325 4.685925 3.953477 5.942785 5.420317 6.211095 2.166477 5.029367 3.437958 7.172019 1.095474 2.188338 6.416977 7.379525 6.363649 8.768831 7.286543 2.470455 4.444362 4.342972 8.107946 0.000000 6.477693 4.581270 3.949360 5.415379 3.457300 6.242100 4.704419 5.915201 3.431096 6.313472 2.163810 7.653790 2.186059 1.095520 7.686732 8.285375 5.071204 7.242918 6.838516 4.323965 6.111472 2.494116 8.361993 2.521809 0.000000 8.022307 8.682418 4.712307 3.455847 5.973705 3.924231 6.225005 5.359036 5.041889 2.165191 7.188258 3.427597 6.423579 7.379547 1.095634 2.185843 7.676081 9.494528 5.956832 4.438677 2.465567 8.128245 4.343379 6.908854 8.435913 0.000000 7.022891 8.316660 5.431492 3.966163 6.261075 3.455449 5.906755 4.651783 6.316645 3.444978 7.668631 2.170622 7.691459 8.284887 2.189548 1.094999 7.126542 8.398689 4.785692 6.093701 4.331110 8.387239 2.512431 8.434476 9.380308 2.516193 0.000000 2.054489 3.754029 6.958731 7.001501 5.827457 5.906590 4.458368 4.540440 8.260336 8.311424 6.334633 6.419099 8.601742 7.731283 8.661453 7.814476 3.318176 1.099293 3.784570 9.146866 9.195010 5.785544 5.872992 9.678029 8.273899 9.740106 8.377640 0.000000 2.131303 2.649434 6.521058 6.899524 5.217858 6.083544 4.104908 4.670782 7.661606 8.290521 5.382258 6.909344 7.756500 6.718384 8.889108 8.279256 2.719604 1.103103 4.271836 8.642016 9.034403 4.658157 6.607303 8.781677 7.104147 9.979363 9.002448 1.816946 0.000000 2.131301 2.681288 6.548717 6.906373 5.251742 6.069966 4.116488 4.654324 7.702903 8.295130 5.439126 6.878279 7.813468 6.783168 8.878810 8.252810 2.736725 1.103199 4.231311 8.679523 9.049099 4.722533 6.560101 8.843652 7.178972 9.969768 8.966998 1.816549 1.795747 0.000000 C16H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,16,15,13,14,12,10,9,11,8,6,4,3,5,7,17,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s2s7;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5621806 0.3564681 0.2184685 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= 8778 NPrTT= 45564 LenC2= 7944 LenP2D= 26516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.52D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -766.125120521369 -766.201373721075 -0.076253199706 -766.238043622498 -0.036669901423 -765.892874576507 0.345169045990 -766.353121281738 -0.460246705231 -766.375181997999 -0.022060716261 -766.378973620676 -0.003791622677 -766.379172875490 -0.000199254814 -766.379183620407 -0.000010744918 -766.379186482123 -0.000002861716 -766.379104006721 0.000082475403 -766.379104078302 -0.000000071581 -766.379104242922 -0.000000164620 -766.379104358912 -0.000000115990 -766.379104387811 -0.000000028899 -766.379104388893 -0.000000001082 -766.379104388957 -0.000000000065 -766.379104388980 -0.000000000023 -766.379104389 18 7.625414893620e+02 -4.154602525692e+03 1.440764025399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940958. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.47D-15 1.08D-09 XBig12= 8.04D+02 1.84D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.47D-15 1.08D-09 XBig12= 2.02D+02 2.68D+00. 90 vectors produced by pass 2 Test12= 9.47D-15 1.08D-09 XBig12= 1.23D+00 9.62D-02. 90 vectors produced by pass 3 Test12= 9.47D-15 1.08D-09 XBig12= 4.05D-04 1.80D-03. 73 vectors produced by pass 4 Test12= 9.47D-15 1.08D-09 XBig12= 8.98D-08 3.34D-05. 16 vectors produced by pass 5 Test12= 9.47D-15 1.08D-09 XBig12= 9.65D-12 3.76D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.08D-09 XBig12= 3.12D-15 7.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 451 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.050 24.993 246.111 -0.412 0.202 72.663 544.802 92.130 544.472 -1.955 0.054 110.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1967.800S Mon Jan 8 19:15:24 2018 -18.80429 -18.75911 -10.02990 -9.94959 -9.93182 -9.92916 -9.92626 -9.92494 -9.92491 -9.91818 -9.91807 -9.91627 -9.91560 -9.91491 -9.90875 -9.90821 -9.90579 -9.89764 -1.00582 -0.92643 -0.81048 -0.77579 -0.74890 -0.71133 -0.69576 -0.67589 -0.66033 -0.64398 -0.58740 -0.57647 -0.56034 -0.53138 -0.51906 -0.48672 -0.47702 -0.46223 -0.43859 -0.43478 -0.42219 -0.41100 -0.40357 -0.39339 -0.38688 -0.38101 -0.37892 -0.37199 -0.36807 -0.35582 -0.35118 -0.32862 -0.32356 -0.32127 -0.30861 -0.29785 -0.29311 -0.28574 -0.26090 -0.25639 -0.24304 -0.22358 -0.20927 -0.20272 -0.09856 -0.07016 -0.04281 -0.02607 -0.00652 0.04314 0.04873 0.08313 0.08929 0.09354 0.10053 0.11306 0.12517 0.12863 0.13471 0.14997 0.15153 0.15219 0.16238 0.17384 0.17941 0.19324 0.19737 0.20589 0.21318 0.21563 0.21983 0.22530 0.22799 0.23347 0.25294 0.25536 0.25795 0.26378 0.27126 0.28012 0.28613 0.28685 0.29430 0.30292 0.31695 0.32027 0.32148 0.33124 0.33692 0.34579 0.34813 0.35485 0.36331 0.36657 0.36682 0.37116 0.37144 0.38397 0.39388 0.40219 0.41155 0.41554 0.41710 0.41923 0.42411 0.43058 0.44737 0.46304 0.47049 0.47084 0.48570 0.49418 0.50471 0.50708 0.52677 0.53473 0.56043 0.57477 0.58116 0.60914 0.61204 0.61554 0.62738 0.63693 0.65448 0.66508 0.67731 0.70703 0.71373 0.72693 0.78871 0.80064 0.82444 0.82521 0.82838 0.83032 0.86618 0.89555 0.90575 0.93099 0.95263 0.97028 0.97074 0.98635 0.99401 1.01611 1.02667 1.04619 1.05335 1.06978 1.09232 1.12297 1.14187 1.14749 1.16847 1.18262 1.20700 1.23898 1.24876 1.25738 1.28410 1.36968 1.39866 1.43444 1.45218 1.50678 1.69239 1.77302 22.23929 22.45216 22.48634 22.50788 22.53988 22.56353 22.58685 22.62942 22.63504 22.67476 22.68854 22.72390 22.75640 22.77432 22.78148 22.80412 41.51504 41.56541 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.295599 -0.265566 0.241722 0.176457 0.263542 0.494524 0.063631 -0.661537 -0.398458 -0.353778 -0.385012 -0.455685 -0.263902 -0.255936 -0.250408 -0.248910 0.162324 -0.498877 0.283205 0.224315 0.226461 0.307900 0.251396 0.229040 0.230746 0.230489 0.233598 0.230608 0.242209 0.241503 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 16 17 18 O O C C C C C C C C C C C C C C C C -0.295599 -0.265566 0.241722 0.176457 0.263542 0.494524 0.063631 -0.378332 -0.174143 -0.127317 -0.077112 -0.204289 -0.034862 -0.025189 -0.019920 -0.015312 0.162324 0.215443 0.00000 -5.65842779e-01 -6.43079019e-01 2.57264228e-02 2.61050145e+02 2.49934669e+01 2.46111283e+02 -4.12072308e-01 2.01705975e-01 7.26634386e+01 -6.0464 -4.9864 -0.0006 -0.0006 0.0002 5.2188 22.9843 62.6629 97.3347 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 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|A|A|A|A|A|A|A|A|A|A|A|A 22.9689 62.6562 97.3323 101.8189 114.9926 136.2825 161.2599 238.5122 243.1509 285.1204 289.4466 313.5015 372.6463 403.8628 411.5033 433.0650 463.8001 507.6459 548.2989 581.5816 593.9353 601.4378 616.6327 705.7878 711.0617 714.7105 746.1241 765.7118 775.9804 785.7047 819.7233 861.5985 880.3270 882.5647 901.3116 949.9299 971.2065 977.9446 991.7212 994.9404 998.4343 1010.6719 1040.5542 1052.5383 1097.4731 1114.3168 1128.7273 1145.2249 1161.4088 1178.8149 1186.9944 1218.6005 1258.7650 1265.0533 1295.0935 1313.6591 1376.4582 1394.1863 1408.0094 1423.0840 1435.2581 1444.5725 1450.3751 1450.6905 1464.9156 1495.5384 1530.4889 1577.7891 1590.4810 1614.7994 1620.0086 1624.1168 3002.3514 3103.0674 3125.6185 3129.6334 3135.7033 3144.7338 3146.9240 3155.5022 3164.1730 3165.9984 3170.9358 3187.5548 6.2872 3.9915 3.7928 1.8114 1.7033 4.0644 3.9315 4.8115 3.9878 4.9955 5.4873 5.4109 8.0490 6.6542 3.3935 3.1799 5.5738 3.1667 3.3217 6.3042 7.0525 3.5115 6.7896 5.7033 5.9919 4.7637 1.9374 1.4559 5.5792 1.9833 1.8098 6.1902 1.4704 5.8475 1.8255 1.5624 1.4514 1.4854 7.4889 1.3890 8.2010 1.3235 2.0972 2.2627 2.7789 1.2613 2.4756 1.4218 1.7519 1.0722 1.1394 1.4571 2.3410 1.7911 1.7403 2.5658 3.7397 3.3443 4.1328 1.2489 2.3039 2.7642 3.0263 1.0562 1.0541 3.1593 3.8120 7.4569 7.0286 6.8936 6.9323 6.5072 1.0295 1.1043 1.0864 1.0858 1.0893 1.1046 1.0917 1.0945 1.0985 1.0917 1.0965 1.0951 0.0020 0.0092 0.0212 0.0111 0.0133 0.0445 0.0602 0.1613 0.1389 0.2393 0.2709 0.3133 0.6585 0.6395 0.3386 0.3514 0.7064 0.4808 0.5884 1.2563 1.4658 0.7484 1.5211 1.6739 1.7850 1.4337 0.6355 0.5029 1.9794 0.7214 0.7165 2.7075 0.6714 2.6836 0.8738 0.8307 0.8066 0.8370 4.3396 0.8101 4.8168 0.7965 1.3379 1.4769 1.9720 0.9228 1.8582 1.0987 1.3923 0.8778 0.9459 1.2749 2.1854 1.6888 1.7198 2.6088 4.1746 3.8300 4.8273 1.4902 2.7962 3.3986 3.7508 1.3096 1.3327 4.1633 5.2609 10.9372 10.4755 10.5910 10.7192 10.1129 5.4679 6.2651 6.2534 6.2662 6.3103 6.4360 6.3698 6.4210 6.4802 6.4470 6.4956 6.5554 1.4658 0.1125 0.3304 3.1190 0.6797 1.2464 2.8692 0.2309 1.3489 5.9433 9.7360 6.5886 7.4556 1.9069 0.3556 9.4204 0.8437 5.6846 1.9313 2.4369 3.2262 1.0719 6.8797 0.2448 0.8433 0.9030 76.4322 19.5129 2.8155 83.0102 0.0624 3.2295 0.3355 16.6548 4.4095 4.4774 1.5171 17.1383 4.3525 1.0598 96.6687 1.5839 6.1999 3.9314 37.4027 0.2726 255.3824 32.0097 82.0406 0.6087 4.2347 95.0415 0.1890 73.5354 23.3133 1.8252 5.9214 1.4616 0.7139 22.1441 30.6420 16.6220 18.3182 13.6096 12.1799 15.7912 16.7949 8.7960 36.9886 138.3781 69.4809 7.0898 48.5790 27.3179 2.4396 2.6037 10.4024 15.4364 25.3737 4.3900 32.3144 2.0423 36.2335 20.0139 8 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