Gaussian 09 GINC-KIMIK2035 CBGUSER 000241206 EM64L-G09RevD.01 19-Jan-2018 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 244.1613999999999 0 1 AuxInfo=1/0/N:19,17,18,13,11,15,16,14,6,8,7,10,12,9,4,5,2,3,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:31OO1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s1s4;s1s7;s4;s7;s5s9;s11;s12s13;s10;s10;s15;s16;s17s18;s6;s6;s8;s8;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31493.inp" -scrdir="/scratch/" chk=000241206.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 000241206 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 16 16 16 14 14 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 15.9949146 14.0030740 14.0030740 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 2 2 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 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 R33 1 1 2 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 8 9 5 5 6 8 10 12 7 20 21 9 11 22 23 12 15 16 13 24 14 14 25 26 17 27 18 28 19 29 19 30 31 1.4859 1.3534 1.2239 1.2176 1.4967 1.4585 1.4565 1.4652 1.5072 1.1168 1.1139 1.4221 1.3882 1.1093 1.1103 1.4119 1.4066 1.4039 1.4089 1.0925 1.4129 1.3855 1.0892 1.0974 1.3959 1.0887 1.3971 1.0921 1.3993 1.0896 1.3982 1.0902 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 8 6 6 8 2 2 3 4 4 4 7 7 20 6 6 9 1 1 1 4 4 22 1 1 7 4 4 15 7 7 13 5 5 9 11 11 14 12 12 13 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 19 19 19 9 8 10 10 3 12 12 7 20 21 20 21 21 9 11 11 4 22 23 22 23 23 7 12 12 15 16 16 13 24 24 9 14 14 14 25 25 13 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 116.9733 111.1839 113.9145 116.5111 124.578 117.0712 118.3504 112.5358 107.4009 109.2527 110.0066 110.8511 106.5611 119.2741 121.7874 118.9361 113.7028 105.3293 100.841 110.8221 113.6289 111.8817 123.0309 116.5534 120.4061 116.4192 123.0204 120.5238 120.8874 120.0275 119.0847 121.5365 119.2802 119.1832 120.3126 119.51 120.1761 120.2579 118.4704 121.2717 119.3444 120.1832 120.4648 119.3576 120.7473 119.8947 120.4231 119.6833 119.8929 120.4417 119.5551 120.0027 119.9073 120.0289 120.0638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 D78 D79 9 9 9 8 8 8 8 8 10 10 10 6 6 6 10 10 10 6 6 8 8 2 2 3 3 4 4 20 20 21 21 6 6 11 11 6 6 9 9 1 1 7 7 4 4 16 16 4 4 15 15 7 7 24 24 5 5 9 9 11 11 25 25 10 10 27 27 10 10 28 28 15 15 29 29 16 16 30 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 12 12 12 12 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 22 23 7 12 7 20 21 7 20 21 1 22 23 1 22 23 15 16 15 16 9 14 9 14 9 11 9 11 9 11 1 12 1 12 13 24 13 24 5 14 5 14 17 27 17 27 18 28 18 28 14 25 14 25 13 26 13 26 12 26 12 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 37.5784 -83.9473 159.5681 -8.5176 172.6043 45.6271 -75.5859 169.2087 -88.4427 150.3443 35.1389 -56.1208 62.2946 -170.7207 76.6571 -164.9275 -37.9429 -78.3116 103.8835 150.1632 -27.6416 -175.7974 4.1142 4.4177 -175.6707 -18.2564 161.1693 101.4566 -79.1177 -140.9442 38.4815 -0.648 178.1884 179.9098 -1.2539 -179.2359 0.561 0.1917 179.9886 0.2344 -179.6773 -178.675 1.4133 -177.6268 1.3771 0.2366 179.2404 177.1828 -3.0677 -0.535 179.2145 0.7082 -179.6904 -179.0906 0.5107 179.5759 -0.4551 -0.5103 179.4586 -0.5434 179.4885 179.8579 -0.1102 0.0842 179.7963 -178.9167 0.7954 0.5163 -179.7466 -179.2354 0.5017 -0.1027 179.8443 -179.8142 0.1328 -0.2012 179.8517 -179.9371 0.1159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8692 LenP2D= 28894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.74D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00743 0.00751 0.01042 0.01418 0.01597 0.01624 0.01732 0.01831 0.01981 0.02033 0.02055 0.02074 0.02088 0.02106 0.02113 0.02116 0.02120 0.02124 0.02126 0.02144 0.02153 0.02183 0.04389 0.05871 0.06787 0.07577 0.09464 0.09649 0.10002 0.11438 0.11898 0.15490 0.15900 0.15978 0.15994 0.15997 0.16000 0.16005 0.16046 0.17903 0.19436 0.21057 0.21742 0.22012 0.22096 0.22920 0.23270 0.24314 0.24529 0.24933 0.25101 0.27306 0.29535 0.31025 0.31753 0.31883 0.32297 0.32645 0.32686 0.33945 0.34535 0.34611 0.34701 0.34795 0.34867 0.34914 0.34947 0.35017 0.36825 0.37352 0.38999 0.39686 0.40878 0.41640 0.41824 0.43684 0.45121 0.45689 0.45910 0.46292 0.46446 0.48742 0.50565 0.53837 0.72112 0.95079 RFO step: Lambda=-1.06674505D-06. 1 2 3 0.00210824 0.00000326 0.00000000 0.00000245 0.00000167 0.00000167 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 R33 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 A53 A54 A55 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 D74 D75 D76 D77 D78 D79 2.90179 2.62602 2.45199 2.43420 2.80727 2.69292 2.71707 2.79414 2.89801 2.09539 2.08146 2.70758 2.66331 2.08841 2.07300 2.70013 2.68444 2.68589 2.67215 2.07358 2.66954 2.65555 2.06683 2.06586 2.66492 2.07139 2.66865 2.06964 2.67401 2.07091 2.67042 2.07062 2.06922 1.97762 1.93315 2.08945 2.09924 2.16052 2.04351 2.07874 1.92932 1.90842 1.90783 1.93050 1.91363 1.87319 2.09606 2.10232 2.08462 1.96866 1.83884 1.80338 1.92968 1.97162 1.94423 2.13981 2.07841 2.06459 2.08027 2.12223 2.08021 2.12315 2.07273 2.08730 2.12669 2.03934 2.11715 2.08342 2.10181 2.09785 2.09269 2.06248 2.12802 2.09999 2.09178 2.09084 2.09449 2.10057 2.08732 2.10340 2.08385 2.09574 2.10773 2.07998 2.09519 2.08027 2.10096 2.10195 0.74602 -1.36057 2.88074 -0.14082 2.97089 0.86276 -1.26656 2.97070 -1.70024 2.45362 0.40770 -1.12927 0.92459 3.11674 1.43002 -2.79930 -0.60715 -0.94489 2.23007 2.83037 -0.27786 -2.68202 0.45949 0.48956 -2.65212 -0.28043 2.84037 1.83586 -1.32652 -2.38491 0.73589 -0.07200 3.09924 3.09017 -0.02177 -3.12938 0.00749 -0.00844 3.12843 0.07099 -3.07051 -3.09919 0.04250 -3.11087 -0.00599 -0.00183 3.10306 3.09059 -0.09425 -0.01765 3.08070 0.01893 -3.13781 -3.11790 0.00855 3.10901 -0.03097 -0.03267 3.11053 0.00160 3.14152 -3.12488 0.01504 0.01691 3.13743 -3.08799 0.03253 0.02241 3.13821 -3.07627 0.03953 -0.01231 3.13227 -3.13269 0.01190 -0.00737 3.13123 -3.12295 0.01565 -0.00019 0.00024 -0.00010 0.00014 0.00005 0.00019 0.00026 -0.00028 -0.00003 -0.00002 0.00001 -0.00014 0.00003 -0.00002 0.00005 -0.00003 -0.00001 -0.00004 -0.00014 -0.00001 -0.00007 0.00002 -0.00001 0.00000 -0.00012 -0.00002 -0.00001 -0.00006 -0.00004 -0.00003 -0.00014 -0.00002 -0.00001 -0.00003 0.00001 -0.00009 0.00006 -0.00006 0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00004 0.00002 -0.00005 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00017 0.00017 0.00000 0.00002 -0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00005 0.00003 0.00002 0.00001 -0.00006 0.00005 -0.00003 0.00003 0.00000 -0.00001 0.00004 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00004 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00005 -0.00003 -0.00008 -0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00065 0.00025 0.00016 0.00029 0.00004 0.00036 0.00045 0.00040 -0.00013 -0.00002 0.00009 -0.00021 0.00012 0.00003 0.00005 -0.00027 -0.00010 -0.00014 -0.00009 -0.00001 -0.00028 0.00020 -0.00001 -0.00001 -0.00003 0.00004 0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00036 -0.00089 -0.00079 -0.00005 0.00012 -0.00007 0.00019 0.00015 -0.00043 -0.00022 0.00018 0.00012 0.00005 -0.00002 -0.00003 0.00029 0.00022 0.00011 -0.00008 -0.00055 0.00009 0.00010 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2.07135 2.66870 2.06949 2.67396 2.07083 2.67012 2.07058 2.06922 1.97723 1.93315 2.08796 2.09867 2.16043 2.04363 2.07869 1.92968 1.90844 1.90757 1.93011 1.91387 1.87319 2.09635 2.10228 2.08438 1.96898 1.83935 1.80401 1.92896 1.97134 1.94391 2.13984 2.07828 2.06471 2.07918 2.12310 2.08040 2.12326 2.07244 2.08747 2.12632 2.03941 2.11745 2.08352 2.10191 2.09766 2.09230 2.06288 2.12800 2.10001 2.09107 2.09151 2.09425 2.10064 2.08747 2.10319 2.08420 2.09561 2.10773 2.08015 2.09502 2.08052 2.10089 2.10177 0.74808 -1.35815 2.88304 -0.14336 2.96891 0.86052 -1.26857 2.96882 -1.69906 2.45504 0.40924 -1.12895 0.92528 3.11623 1.42654 -2.80241 -0.61146 -0.94923 2.22659 2.82964 -0.27773 -2.68072 0.46125 0.49129 -2.64992 -0.27905 2.84227 1.83725 -1.32461 -2.38360 0.73773 -0.07116 3.09954 3.09050 -0.02199 -3.12949 0.00710 -0.00803 3.12856 0.07080 -3.07119 -3.09885 0.04235 -3.11045 -0.00629 -0.00224 3.10192 3.09039 -0.09479 -0.01695 3.08106 0.01870 -3.13813 -3.11785 0.00851 3.10889 -0.03123 -0.03233 3.11074 0.00145 3.14150 -3.12494 0.01511 0.01663 3.13739 -3.08752 0.03323 0.02211 3.13803 -3.07622 0.03969 -0.01163 3.13277 -3.13225 0.01215 -0.00777 3.13102 -3.12346 0.01532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000056 0.009314 0.002109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.677326e-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 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 8 9 5 5 6 8 10 12 7 20 21 9 11 22 23 12 15 16 13 24 14 14 25 26 17 27 18 28 19 29 19 30 31 1.5356 1.3896 1.2975 1.2881 1.4855 1.425 1.4378 1.4786 1.5336 1.1088 1.1015 1.4328 1.4094 1.1051 1.097 1.4288 1.4205 1.4213 1.414 1.0973 1.4127 1.4053 1.0937 1.0932 1.4102 1.0961 1.4122 1.0952 1.415 1.0959 1.4131 1.0957 1.095 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 A53 A54 A55 8 6 6 8 2 2 3 4 4 4 7 7 20 6 6 9 1 1 1 4 4 22 1 1 7 4 4 15 7 7 13 5 5 9 11 11 14 12 12 13 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 19 19 19 9 8 10 10 3 12 12 7 20 21 20 21 21 9 11 11 4 22 23 22 23 23 7 12 12 15 16 16 13 24 24 9 14 14 14 25 25 13 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 113.3095 110.7612 119.7169 120.2778 123.7885 117.0846 119.1028 110.5419 109.3443 109.3104 110.6096 109.643 107.3256 120.0955 120.4542 119.4397 112.7961 105.3578 103.3263 110.5626 112.9655 111.3959 122.602 119.0841 118.2926 119.1909 121.5947 119.1873 121.6473 118.7589 119.5932 121.8504 116.8457 121.3039 119.3712 120.4249 120.1982 119.9021 118.1715 121.9264 120.3204 119.8499 119.7964 120.0056 120.3538 119.5946 120.516 119.3961 120.0769 120.7639 119.1743 120.0453 119.1908 120.3761 120.4329 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 9 9 9 8 8 8 8 8 10 10 10 6 6 6 10 10 10 6 6 8 8 2 2 3 3 4 4 20 20 21 21 6 6 11 11 6 6 9 9 1 1 7 7 4 4 16 16 4 4 15 15 7 7 24 24 5 5 9 9 11 11 25 25 10 10 27 27 10 10 28 28 15 15 29 29 16 16 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 12 12 12 12 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 22 23 7 12 7 20 21 7 20 21 1 22 23 1 22 23 15 16 15 16 9 14 9 14 9 11 9 11 9 11 1 12 1 12 13 24 13 24 5 14 5 14 17 27 17 27 18 28 18 28 14 25 14 25 13 26 13 26 12 26 12 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 42.7441 -77.955 165.0542 -8.0686 170.2196 49.4326 -72.5688 170.2087 -97.4167 140.5819 23.3594 -64.7026 52.9748 178.5762 81.9343 -160.3883 -34.7869 -54.1379 127.7736 162.1685 -15.92 -153.6682 26.3266 28.0499 -151.9552 -16.0675 162.7414 105.1871 -76.0041 -136.6453 42.1635 -4.1255 177.5734 177.0535 -1.2476 -179.3005 0.4289 -0.4839 179.2456 4.0674 -175.9272 -177.5703 2.4351 -178.2399 -0.343 -0.1048 177.7921 177.0776 -5.4001 -1.011 176.5113 1.0848 -179.7831 -178.6424 0.4897 178.1332 -1.7746 -1.8719 178.2203 0.0915 179.9958 -179.0425 0.8617 0.9691 179.7616 -176.9289 1.8636 1.284 179.8063 -176.2572 2.2651 -0.7054 179.466 -179.4897 0.6817 -0.4224 179.4061 -178.9319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.1613999999999 AuxInfo=1/0/N:19,17,18,13,11,15,16,14,6,8,7,10,12,9,4,5,2,3,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:31OO1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s1s4;s1s7;s4;s7;s5s9;s11;s12s13;s10;s10;s15;s16;s17s18;s6;s6;s8;s8;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.002116 0.000000 2.434415 2.161539 0.000000 2.465262 6.269488 4.862844 0.000000 2.783565 1.223941 1.217634 5.089850 0.000000 2.902501 6.095644 5.160910 1.496678 5.037806 0.000000 2.439791 4.756218 4.205178 2.498164 3.811178 1.507203 0.000000 1.485881 5.478306 3.814708 1.458523 4.262961 2.438237 2.811891 0.000000 1.353436 3.587937 2.786388 2.810729 2.510846 2.527913 1.422129 2.421560 0.000000 3.170771 6.687560 5.267780 1.456540 5.540819 2.475673 3.272786 2.478979 3.515058 0.000000 3.679452 4.940873 4.979349 3.781428 4.273509 2.530460 1.388235 4.197364 2.420756 4.391678 0.000000 2.352400 2.297191 2.307337 4.206111 1.465193 3.830145 2.459364 3.705924 1.411912 4.751198 2.808536 0.000000 4.151637 4.102890 4.730833 4.907344 3.757636 3.826515 2.433130 5.046428 2.799776 5.437111 1.408855 2.426673 0.000000 3.646408 2.718270 3.574657 5.075849 2.483595 4.327738 2.820818 4.854566 2.436270 5.583635 2.423778 1.412947 1.385460 0.000000 4.542936 8.021639 6.670068 2.433732 6.899510 3.160948 4.240217 3.689722 4.774800 1.406570 5.164279 6.016718 6.335594 6.695613 0.000000 3.106863 6.116376 4.662459 2.514194 5.028592 3.468409 3.747510 2.935832 3.556815 1.403925 4.807900 4.512071 5.561609 5.436344 2.440358 0.000000 5.540842 8.745448 7.419212 3.722160 7.676746 4.439458 5.339888 4.843182 5.782266 2.418978 6.150783 6.891375 7.212351 7.533796 1.395921 2.803714 0.000000 4.450683 7.056348 5.699259 3.775448 6.067646 4.664106 4.964162 4.300905 4.836420 2.417846 5.861507 5.639786 6.553061 6.453892 2.803271 1.397070 2.421526 0.000000 5.507813 8.324109 7.007991 4.248113 7.322121 5.061575 5.647041 5.092724 5.812318 2.793847 6.459269 6.734904 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2.116171 5.776093 4.675179 2.087660 4.734063 2.596871 2.996996 1.105142 2.802187 3.387487 4.290149 4.056115 5.186271 5.086481 4.493498 3.997569 5.762626 5.383690 6.142444 2.501654 3.647047 0.000000 2.082753 6.057204 4.331652 2.110442 4.858253 3.378987 3.818120 1.096985 3.296686 2.673563 5.226458 4.504823 6.057104 5.754822 3.973472 2.704938 4.947518 3.998396 4.966363 3.741999 4.207693 1.819135 0.000000 4.632306 6.055275 6.128005 4.147514 5.376774 2.738368 2.162975 4.804369 3.443884 4.867337 1.097292 3.900155 2.176246 3.426844 5.125395 5.822944 6.233396 6.827987 7.015256 2.991128 2.579267 4.848477 5.859877 0.000000 5.337324 4.814851 5.718264 5.903632 4.634286 4.736961 3.452809 6.136971 3.949586 6.582045 2.182225 3.432452 1.093718 2.171892 7.111219 7.148126 8.082257 8.130551 8.562751 5.085421 4.833476 6.204259 7.133145 2.509829 0.000000 4.583485 2.412184 3.835435 6.147179 2.620954 5.469029 3.935624 5.873464 3.450545 6.795886 3.439760 2.156129 2.189670 1.093206 7.721571 6.914782 8.626660 7.931798 8.734613 5.961226 5.921843 6.039249 6.654306 4.350672 2.533607 0.000000 5.048013 8.639018 7.336702 2.684707 7.439474 2.904891 4.220815 4.073521 5.065812 2.183918 4.988122 6.352880 6.302556 6.887374 1.096132 3.445693 2.174047 3.915872 3.442944 3.374202 2.287850 4.588759 4.465439 4.796491 7.025997 7.947565 0.000000 2.628141 5.952060 3.910352 2.744208 4.666980 3.931269 4.090359 2.621956 3.494859 2.189259 5.329784 4.432855 5.997798 5.616257 3.447701 1.095206 3.919718 2.172880 3.442323 4.783358 4.363295 3.713370 2.270208 6.000603 7.027259 6.427288 4.358146 0.000000 6.651972 10.046774 8.482666 4.633057 8.807864 5.134128 6.168297 5.876303 6.781007 3.443903 6.859185 7.913037 7.998249 8.469297 2.169514 3.921547 1.095879 3.435367 2.181183 5.798974 4.457252 6.642142 5.948801 6.710147 8.666687 9.435382 2.493007 5.015543 0.000000 5.080871 7.910124 5.825191 4.660657 6.684092 5.788396 6.112227 4.967731 5.737875 3.441734 7.157061 6.523329 7.818107 7.532086 3.916070 2.168753 3.435269 1.095726 2.179003 6.717373 5.820739 6.052083 4.507655 7.660286 8.730596 8.261804 5.011578 2.487490 4.346012 0.000000 6.686287 9.770221 7.898313 5.377887 8.526874 6.260230 6.943385 6.227747 7.070598 3.940950 7.791357 8.011349 8.674370 8.771576 3.445547 3.448442 2.183647 2.182538 1.094986 7.127849 5.872083 7.221152 5.976415 7.959575 9.443851 9.602161 4.346835 4.345097 2.517974 2.516427 0.000000 0.6942407 0.2391680 0.2080745 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8614 LenP2D= 28489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.14D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -874.251608553809 -874.384673466385 -0.133064912577 -874.580665375919 -0.195991909533 -874.602297444663 -0.021632068744 -874.613792329371 -0.011494884709 -874.622912157207 -0.009119827836 -874.626123144343 -0.003210987136 -874.626319401287 -0.000196256944 -874.626328227914 -0.000008826627 -874.626377519240 -0.000049291326 -874.626378118697 -0.000000599458 -874.626378212730 -0.000000094033 -874.626378568124 -0.000000355394 -874.626378591631 -0.000000023507 -874.626378602643 -0.000000011011 -874.626378603273 -0.000000000630 -874.626378603364 -0.000000000091 -874.626378603308 0.000000000056 -874.626378603 18 8.715397438716e+02 -4.830014343885e+03 1.689283487316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24475535e+00 2.08580655e+00 3.16037692e-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 31 8 8 8 7 7 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 -0.007636546 -0.014533646 0.008501422 0.083946284 -0.014051489 -0.049630967 -0.048728872 -0.075158591 0.040353876 0.004705576 -0.010726545 -0.005130440 -0.020749067 0.066815030 0.002455044 -0.007781578 0.010012098 0.016625856 -0.003350557 -0.006095675 0.001521733 -0.010763557 0.004915632 0.004938951 0.005705739 0.003494977 -0.005039737 0.005404905 0.004843319 0.016042459 0.005078229 0.008229503 -0.005273558 0.002484882 0.022062648 -0.006145588 -0.000018376 0.014091226 -0.002253615 0.011068259 -0.016877812 -0.004539075 0.000040497 0.002910509 0.000166400 0.008366537 -0.005849321 0.001518954 -0.008379627 0.008190457 -0.000729962 -0.000797060 -0.007800031 -0.007205566 -0.007281587 -0.003239331 -0.007986232 -0.000713336 -0.000441031 -0.003819100 0.003021038 -0.006084987 0.003389020 -0.004291220 0.000780655 -0.000636168 -0.002261993 0.010717679 0.003388371 -0.002154894 0.002486990 0.000526860 0.002032367 0.001951161 -0.002053941 -0.002156384 -0.000336415 0.001656880 0.000498219 0.002086885 0.004194419 0.001482863 -0.000861427 0.000726698 -0.003697384 0.002185851 0.000091213 0.000516178 -0.002676636 -0.002511441 -0.003589536 -0.001041681 -0.003142764 0.083946284 0.017324096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -874.649894223206 -874.650503830234 -0.000609607028 -874.650487452429 0.000016377805 -874.650502643366 -0.000015190936 -874.650501171446 0.000001471920 -874.650511290781 -0.000010119335 -874.650678192574 -0.000166901792 -874.650678753400 -0.000000560826 -874.650678647936 0.000000105463 -874.650678747954 -0.000000100018 -874.650678768145 -0.000000020191 -874.650678769386 -0.000000001241 -874.650678769488 -0.000000000102 -874.650678769513 -0.000000000025 -874.650678769498 0.000000000015 -874.650678769 15 8.705302254348e+02 -4.773900147549e+03 1.661859667977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809311 -18.789795 -18.787199 -14.201416 -14.041903 -10.000939 -9.999762 -9.972939 -9.965346 -9.958230 -9.944602 -9.936677 -9.935001 -9.928085 -9.915356 -9.914230 -9.913357 -9.910877 -9.909101 -1.097853 -0.992858 -0.940917 -0.889564 -0.813903 -0.780703 -0.747643 -0.720966 -0.694037 -0.684159 -0.653950 -0.645421 -0.621522 -0.569973 -0.557930 -0.545249 -0.528549 -0.505260 -0.491804 -0.477283 -0.459860 -0.455002 -0.446855 -0.442799 -0.435852 -0.422002 -0.413571 -0.413202 -0.400950 -0.391316 -0.388544 -0.377405 -0.366023 -0.358964 -0.346618 -0.338653 -0.324149 -0.318317 -0.310940 -0.305127 -0.263107 -0.256215 -0.254645 -0.242167 -0.233996 -0.222889 -0.218227 -0.195114 -0.125489 -0.057725 -0.049740 -0.045514 -0.041336 0.018906 0.054769 0.071298 0.073617 0.079764 0.088258 0.091404 0.095722 0.107549 0.116357 0.125919 0.129987 0.134635 0.137392 0.141546 0.146572 0.154858 0.166472 0.175722 0.179377 0.191575 0.198193 0.210006 0.213222 0.220526 0.225572 0.231559 0.244613 0.254441 0.257049 0.269718 0.273089 0.278791 0.286236 0.294386 0.300934 0.307297 0.315516 0.326585 0.329931 0.342645 0.345381 0.352968 0.359119 0.359285 0.364656 0.370026 0.372951 0.379878 0.381018 0.386174 0.393188 0.396279 0.401198 0.405662 0.409852 0.429188 0.434672 0.438963 0.452432 0.466449 0.479758 0.490230 0.501721 0.517841 0.524051 0.533290 0.548546 0.561694 0.570451 0.587866 0.598560 0.606428 0.609678 0.619821 0.633813 0.640431 0.647879 0.656446 0.670182 0.693270 0.705376 0.716190 0.740492 0.749001 0.777909 0.809297 0.827781 0.840359 0.860076 0.866024 0.887000 0.893419 0.911495 0.927547 0.940682 0.947354 0.960935 0.967718 0.986435 0.998584 1.006483 1.041268 1.078940 1.093254 1.120748 1.131437 1.145619 1.153770 1.161877 1.192959 1.231967 1.248581 1.277940 1.320427 1.352084 1.398984 1.423176 1.491572 1.535285 1.576075 1.721592 1.839130 22.258095 22.301406 22.498138 22.535656 22.545476 22.551434 22.565598 22.605519 22.629534 22.656183 22.662945 22.674542 22.754695 22.765688 31.345779 31.537865 41.462234 41.546513 41.572040 29.115410 29.116706 29.117040 22.047196 22.046403 15.955273 15.958206 15.953606 15.956848 15.956915 15.954476 15.954776 15.954154 15.955426 15.956016 15.954816 15.955809 15.954589 15.956177 2.490740 2.406545 2.820013 1.955093 1.616540 1.523695 1.777007 1.670864 1.679165 1.608379 1.676782 1.926224 1.695163 1.594485 1.468428 1.757314 1.544932 1.448805 1.368351 2.171524 1.628431 1.361317 1.452022 1.416045 1.936255 1.458510 1.280384 1.828451 1.428562 1.337602 1.374069 1.331349 1.503611 1.279934 1.408076 1.211093 1.377819 1.937154 1.406033 1.472982 1.537533 1.531648 2.329001 2.290457 1.138518 2.444423 1.840285 1.703658 2.498537 1.610500 1.675293 1.481211 1.526496 2.266332 1.935791 1.822218 2.051850 1.645861 1.412898 1.662317 1.672518 1.708653 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N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85919 0.95363 0.91939 1.11839 1.13488 1.14745 0.29368 0.32340 0.33416 1.13276 0.85884 0.99020 0.93149 0.87610 1.35972 1.04898 0.19174 0.45372 0.37400 1.13278 0.85879 0.99447 0.92737 1.15790 1.08392 1.03818 0.33261 0.29375 0.36147 1.15915 0.83107 0.81344 0.73223 1.01118 0.94747 1.12686 0.20149 0.05231 0.29525 1.15966 0.83049 0.89289 0.65200 0.94876 0.99092 0.96843 0.07153 0.16060 0.31488 1.17428 0.81409 0.72759 0.70880 0.86140 0.83618 0.95178 0.11620 0.12528 0.21534 1.17432 0.81401 0.75006 0.37130 0.87261 0.89649 0.83566 -0.00828 -0.20967 0.15185 1.17446 0.81407 0.75283 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0.21979 0.51486 0.24889 0.51415 0.24570 0.50699 0.20855 0.51566 0.25284 0.51363 0.20817 0.51598 0.25747 0.51549 0.25429 0.51546 0.25288 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 31 O O O N N 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 -0.216596 -0.217548 -0.181244 -0.170461 0.009838 -0.530943 0.351645 -0.432923 0.091561 0.459715 -0.381870 0.251056 -0.230892 -0.351269 -0.392921 -0.348909 -0.209628 -0.232071 -0.252021 0.249271 0.253255 0.257797 0.266194 0.236244 0.240144 0.284456 0.231500 0.278196 0.226550 0.230217 0.231656 0.00000 -1.33720960e+00 2.23605540e+00 6.23660346e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3988 5.6835 1.5852 6.8093 -116.6289 -108.1478 -105.0041 13.3078 2.8237 -1.2441 -6.7020 1.7791 4.9228 13.3078 2.8237 -1.2441 -22.0355 55.0948 7.2690 -19.4184 59.1733 -35.4985 21.4917 -4.8770 2.9167 -21.3267 -5063.9935 -1391.7615 -666.7839 199.9976 218.3627 178.0420 -89.3170 58.4394 -72.8915 -1085.5179 -920.0984 -339.7912 -57.7003 29.4589 49.7051 0 -874.6506788 3.113E-9 1.153E-4 -4.9827416,1.3227405,3.6600011,9.8940313,2.0993676,-0.9249713 C01 [X(C14H12N2O3)] -1.3372096 2.2360554 0.6236603 @ -0.000281976 -0.000165246 0.000152975 -0.000104655 -0.000008549 -0.000009649 -0.000057613 -0.000125372 -0.000035652 -0.000068409 0.000187219 0.000345007 0.000056410 0.000398072 0.000083855 0.000009466 0.000077441 -0.000089426 -0.000044323 -0.000171912 0.000029014 0.000393790 -0.000187702 -0.000170841 0.000111254 0.000339122 -0.000059961 -0.000054443 -0.000142238 -0.000338833 0.000178462 -0.000001323 -0.000085753 0.000121373 -0.000149853 -0.000025608 -0.000159189 0.000057047 0.000098030 0.000010680 -0.000087450 -0.000022193 -0.000087559 0.000040377 -0.000097562 -0.000020599 -0.000021151 0.000056407 0.000045615 0.000010713 0.000094244 -0.000074033 0.000084537 -0.000025681 0.000108378 -0.000054995 0.000040144 0.000006981 -0.000017568 -0.000009715 -0.000009105 0.000004178 0.000009164 -0.000039170 0.000020624 -0.000006834 -0.000028833 -0.000032294 0.000073761 -0.000025075 -0.000019181 0.000021192 0.000003701 -0.000013657 0.000001814 0.000003456 0.000012879 -0.000002351 0.000032472 -0.000050498 0.000037443 -0.000034248 0.000039199 -0.000043428 0.000007691 -0.000039391 -0.000014482 -0.000018860 0.000016103 0.000001702 0.000018360 0.000000873 -0.000006783 244.1613999999999 AuxInfo=1/0/N:19,17,18,13,11,15,16,14,6,8,7,10,12,9,4,5,2,3,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:31OO1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s1s4;s1s7;s4;s7;s5s9;s11;s12s13;s10;s10;s15;s16;s17s18;s6;s6;s8;s8;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000241206 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:19,17,18,13,11,15,16,14,6,8,7,10,12,9,4,5,2,3,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:31OO1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s1s4;s1s7;s4;s7;s5s9;s11;s12s13;s10;s10;s15;s16;s17s18;s6;s6;s8;s8;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32167.inp" -scrdir="/scratch/" chk=000241206-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 000241206 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 16 16 16 14 14 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 15.9949146 14.0030740 14.0030740 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 2 2 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 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| 0.000437 0.000127 0.076793 0.023812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.483841e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1366.8595946808 214 504 214 67 67 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 31 31 31 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 0 244.1613999999999 AuxInfo=1/0/N:19,17,18,13,11,15,16,14,6,8,7,10,12,9,4,5,2,3,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:31OO1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s1s4;s1s7;s4;s7;s5s9;s11;s12s13;s10;s10;s15;s16;s17s18;s6;s6;s8;s8;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.098062 0.000000 2.686022 2.280765 0.000000 2.466641 6.352120 5.009242 0.000000 2.886227 1.297538 1.288125 5.142007 0.000000 2.956009 6.181980 5.341941 1.485542 5.110454 0.000000 2.475788 4.803381 4.316518 2.481416 3.831082 1.533560 0.000000 1.535562 5.591505 4.167757 1.425030 4.410521 2.395485 2.782746 0.000000 1.389631 3.645876 2.916031 2.801570 2.541179 2.570664 1.432792 2.444946 0.000000 3.253780 6.995170 5.387938 1.437812 5.722446 2.528194 3.401822 2.482765 3.637906 0.000000 3.742737 4.983979 5.053506 3.782503 4.280018 2.555204 1.409363 4.185734 2.454430 4.562899 0.000000 2.429614 2.369996 2.387096 4.215908 1.478594 3.868836 2.456661 3.776827 1.428848 4.917423 2.803041 0.000000 4.243725 4.157751 4.780249 4.926864 3.764354 3.867263 2.465181 5.077104 2.855882 5.647408 1.414039 2.439184 0.000000 3.729871 2.764535 3.589394 5.096003 2.463405 4.376261 2.842948 4.909242 2.476837 5.790915 2.433812 1.412659 1.405256 0.000000 4.603342 8.211015 6.709211 2.465274 6.963836 3.089949 4.199763 3.751757 4.775665 1.420547 5.109751 6.026591 6.308386 6.698457 0.000000 3.283899 6.761012 4.851062 2.495742 5.466745 3.682852 4.148793 2.920639 3.925318 1.421314 5.329445 4.994952 6.173049 6.027614 2.450984 0.000000 5.641171 9.078103 7.438051 3.760581 7.820378 4.441144 5.399754 4.919657 5.861978 2.455468 6.226471 7.000462 7.325779 7.665059 1.410217 2.825700 0.000000 4.636867 7.809652 5.835300 3.779682 6.540793 4.874870 5.369764 4.320022 5.205022 2.453961 6.419639 6.151250 7.224900 7.103752 2.820418 1.412191 2.439207 0.000000 5.666516 8.911223 7.070892 4.282989 7.647538 5.192296 5.908634 5.158054 6.054869 2.845965 6.819305 7.067378 7.751003 7.858693 2.453071 2.456159 1.415028 1.413125 0.000000 3.522211 6.668037 6.005844 2.127818 5.691807 1.108833 2.185963 2.755893 3.204665 3.354798 2.983856 4.452650 4.295157 4.887333 3.797230 4.570905 5.198587 5.787261 6.058051 0.000000 3.872902 6.907808 6.086993 2.121846 5.844866 1.101460 2.168102 3.336407 3.370355 2.612106 2.745640 4.542344 4.116580 4.845420 2.665597 3.871555 3.929269 4.831748 4.866061 1.780493 0.000000 2.116171 5.776093 4.675179 2.087661 4.734063 2.596871 2.996996 1.105142 2.802188 3.387487 4.290149 4.056115 5.186271 5.086481 4.493499 3.997569 5.762627 5.383690 6.142444 2.501654 3.647047 0.000000 2.082754 6.057204 4.331652 2.110442 4.858253 3.378987 3.818120 1.096985 3.296687 2.673562 5.226457 4.504823 6.057104 5.754822 3.973472 2.704939 4.947519 3.998396 4.966363 3.741999 4.207694 1.819135 0.000000 4.632306 6.055275 6.128006 4.147514 5.376775 2.738368 2.162975 4.804370 3.443884 4.867337 1.097292 3.900154 2.176246 3.426844 5.125396 5.822944 6.233396 6.827987 7.015256 2.991128 2.579267 4.848477 5.859877 0.000000 5.337323 4.814851 5.718264 5.903632 4.634287 4.736961 3.452809 6.136972 3.949585 6.582045 2.182225 3.432452 1.093718 2.171892 7.111219 7.148126 8.082257 8.130551 8.562751 5.085421 4.833476 6.204258 7.133145 2.509829 0.000000 4.583484 2.412184 3.835435 6.147179 2.620954 5.469029 3.935624 5.873464 3.450544 6.795886 3.439761 2.156129 2.189670 1.093206 7.721571 6.914782 8.626660 7.931798 8.734613 5.961226 5.921844 6.039249 6.654306 4.350673 2.533607 0.000000 5.048013 8.639018 7.336702 2.684707 7.439474 2.904891 4.220815 4.073521 5.065812 2.183918 4.988122 6.352880 6.302556 6.887374 1.096133 3.445693 2.174047 3.915872 3.442945 3.374202 2.287850 4.588759 4.465439 4.796491 7.025997 7.947565 0.000000 2.628141 5.952059 3.910351 2.744207 4.666980 3.931268 4.090360 2.621956 3.494859 2.189259 5.329783 4.432855 5.997797 5.616256 3.447701 1.095206 3.919719 2.172879 3.442322 4.783358 4.363296 3.713371 2.270209 6.000604 7.027259 6.427288 4.358146 0.000000 6.651971 10.046774 8.482665 4.633057 8.807863 5.134128 6.168296 5.876303 6.781006 3.443903 6.859185 7.913036 7.998248 8.469296 2.169514 3.921547 1.095879 3.435367 2.181183 5.798974 4.457252 6.642142 5.948801 6.710147 8.666686 9.435381 2.493007 5.015543 0.000000 5.080871 7.910124 5.825190 4.660657 6.684091 5.788396 6.112227 4.967731 5.737875 3.441734 7.157061 6.523329 7.818107 7.532086 3.916071 2.168754 3.435270 1.095726 2.179003 6.717373 5.820739 6.052083 4.507655 7.660286 8.730596 8.261804 5.011579 2.487490 4.346012 0.000000 6.686287 9.770221 7.898313 5.377887 8.526874 6.260230 6.943386 6.227748 7.070599 3.940951 7.791357 8.011349 8.674370 8.771576 3.445548 3.448442 2.183648 2.182539 1.094986 7.127850 5.872083 7.221153 5.976416 7.959576 9.443852 9.602161 4.346836 4.345097 2.517974 2.516428 0.000000 C14H12N2O3 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 0 244.1613999999999 AuxInfo=1/0/N:19,17,18,13,11,15,16,14,6,8,7,10,12,9,4,5,2,3,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:31OO1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s1s4;s1s7;s4;s7;s5s9;s11;s12s13;s10;s10;s15;s16;s17s18;s6;s6;s8;s8;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6942407 0.2391680 0.2080745 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= 9591 NPrTT= 49890 LenC2= 8614 LenP2D= 28489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.14D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -874.259383296551 -874.391865693679 -0.132482397128 -874.597997526520 -0.206131832841 -874.228323776066 0.369673750453 -874.594007823918 -0.365684047852 -874.396067540172 0.197940283746 -874.635683194182 -0.239615654010 -874.646748391944 -0.011065197762 -874.650699890515 -0.003951498571 -874.650775417662 -0.000075527147 -874.650779779767 -0.000004362105 -874.650678751591 0.000101028176 -874.650678589310 0.000000162281 -874.650678610235 -0.000000020925 -874.650678529291 0.000000080945 -874.650679434779 -0.000000905488 -874.650679446365 -0.000000011586 -874.650679446587 -0.000000000223 -874.650679446621 -0.000000000034 -874.650679446664 -0.000000000043 -874.650679447 20 8.705302183988e+02 -4.773900053697e+03 1.661859561170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604899. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 5.33D+02 1.04D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 8.39D+02 1.14D+01. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 1.35D+00 1.28D-01. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 1.25D-03 3.32D-03. 80 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 2.72D-07 3.93D-05. 12 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 2.40D-11 4.20D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 2.72D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.417 -3.534 186.000 1.488 -2.566 116.994 428.630 -8.221 421.943 -8.382 -15.150 220.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2333.900S 2018-01-19T15:20:28.000+01:00 -18.80932 -18.78980 -18.78720 -14.20141 -14.04192 -10.00094 -9.99977 -9.97294 -9.96535 -9.95823 -9.94461 -9.93668 -9.93500 -9.92809 -9.91535 -9.91423 -9.91335 -9.91087 -9.90909 -1.09785 -0.99287 -0.94092 -0.88957 -0.81390 -0.78070 -0.74764 -0.72097 -0.69404 -0.68416 -0.65395 -0.64542 -0.62152 -0.56997 -0.55793 -0.54525 -0.52855 -0.50526 -0.49181 -0.47728 -0.45986 -0.45500 -0.44686 -0.44280 -0.43585 -0.42200 -0.41357 -0.41320 -0.40095 -0.39132 -0.38855 -0.37741 -0.36603 -0.35897 -0.34662 -0.33865 -0.32415 -0.31832 -0.31094 -0.30513 -0.26311 -0.25621 -0.25464 -0.24216 -0.23400 -0.22288 -0.21823 -0.19512 -0.12549 -0.05772 -0.04974 -0.04551 -0.04134 0.01891 0.05476 0.07129 0.07361 0.07976 0.08826 0.09142 0.09571 0.10755 0.11636 0.12593 0.12999 0.13464 0.13739 0.14157 0.14658 0.15487 0.16648 0.17572 0.17936 0.19158 0.19819 0.21001 0.21322 0.22053 0.22558 0.23155 0.24457 0.25440 0.25705 0.26972 0.27315 0.27877 0.28628 0.29439 0.30093 0.30733 0.31550 0.32660 0.32990 0.34264 0.34538 0.35297 0.35911 0.35931 0.36465 0.37005 0.37293 0.37988 0.38097 0.38615 0.39320 0.39630 0.40117 0.40566 0.40995 0.42921 0.43467 0.43897 0.45246 0.46645 0.47976 0.49022 0.50172 0.51784 0.52406 0.53332 0.54858 0.56170 0.57046 0.58786 0.59856 0.60649 0.60970 0.61984 0.63386 0.64046 0.64783 0.65643 0.67020 0.69326 0.70539 0.71619 0.74051 0.74902 0.77790 0.80929 0.82778 0.84038 0.86004 0.86602 0.88699 0.89342 0.91150 0.92755 0.94069 0.94736 0.96093 0.96772 0.98642 0.99860 1.00647 1.04127 1.07893 1.09330 1.12076 1.13144 1.14562 1.15376 1.16188 1.19297 1.23194 1.24858 1.27795 1.32041 1.35207 1.39899 1.42316 1.49158 1.53530 1.57607 1.72160 1.83913 22.25809 22.30141 22.49813 22.53566 22.54547 22.55144 22.56560 22.60552 22.62954 22.65618 22.66294 22.67455 22.75469 22.76569 31.34578 31.53785 41.46224 41.54651 41.57204 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 31 O O O N N 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 -0.216628 -0.217562 -0.181296 -0.170418 0.009831 -0.530950 0.351873 -0.432887 0.091483 0.459436 -0.381817 0.251024 -0.230852 -0.351281 -0.393046 -0.348614 -0.209525 -0.232054 -0.252093 0.249276 0.253234 0.257758 0.266211 0.236254 0.240124 0.284434 0.231519 0.278109 0.226527 0.230229 0.231700 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 19 O O O N N C C C C C C C C C C C C C C -0.216628 -0.217562 -0.181296 -0.170418 0.009831 -0.028440 0.351873 0.091083 0.091483 0.459436 -0.145563 0.251024 0.009271 -0.066846 -0.161527 -0.070505 0.017002 -0.001825 -0.020393 0.00000 -1.51408648e+00 2.20485527e+00 1.55083772e-01 2.23416912e+02 -3.53427240e+00 1.86000022e+02 1.48840901e+00 -2.56569103e+00 1.16993922e+02 -5.6602 -0.0007 -0.0006 0.0004 6.9995 8.3369 19.7022 39.0995 44.5458 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 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|A|A|A 19.6026 39.0594 44.5266 57.9471 121.2500 147.1367 176.2059 194.6838 246.3454 277.1729 323.4957 349.5353 361.2051 393.4747 403.9012 412.1045 461.8704 501.4414 522.3884 529.1510 547.4349 560.5792 594.7563 613.8225 668.6659 677.1182 698.4816 712.0149 736.6229 748.5092 760.5734 769.2441 794.6481 837.6377 847.2936 905.0032 906.6127 925.1874 966.7813 969.0745 976.8958 983.4750 986.3964 989.6166 1026.5522 1073.7846 1084.2459 1092.8122 1141.7572 1164.9848 1173.3490 1192.4123 1194.9343 1202.0347 1210.9418 1220.6506 1239.6674 1243.2020 1306.2391 1327.7925 1362.4843 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0.5239 0.6553 0.8726 0.7107 1.5652 1.4131 1.6827 2.0258 0.5831 2.1897 1.0001 2.7352 0.9631 0.7480 0.6304 0.5158 3.0833 1.0806 0.8489 0.8720 0.7917 1.0913 1.1533 0.9967 2.2379 0.8125 1.3961 1.3108 1.2577 1.2959 3.3469 1.1194 0.8535 1.5746 1.0597 1.8674 1.1734 2.7204 1.9614 1.7141 1.5333 1.4323 3.9941 1.7941 3.3251 4.4735 4.9786 3.0509 2.7805 1.7847 2.4494 1.4841 3.1204 10.2068 9.3379 10.6350 9.4813 5.5593 5.7410 6.1171 6.2648 6.2450 6.2866 6.3659 6.4375 6.4235 6.4291 6.5163 6.5577 0.0240 2.1450 1.5003 0.3386 3.1762 0.3865 2.7625 2.9362 0.8811 2.1094 3.0430 1.8179 0.3929 4.4341 6.7160 0.7091 9.3527 3.9209 3.7698 2.4751 9.3019 9.0417 19.9601 3.3748 10.4903 2.8055 26.5249 36.2662 37.8585 161.6748 27.2454 59.5669 28.7690 1.3626 171.8488 7.3472 16.2517 3.7844 1.6203 13.7814 25.9393 2.5332 7.8881 1.3810 15.5304 11.5374 26.9895 25.6738 72.7017 21.0344 0.8184 59.8960 75.8122 186.6481 15.4606 147.3670 56.0349 4.5527 13.0776 1.5143 126.7342 4.1089 13.5317 38.8585 15.6699 73.4355 1.5407 32.0788 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