Gaussian 09 GINC-KIMIK2019 CBGUSER 000231881 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:15,12,11,9,10,7,8,14,5,6,13,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,11.3,12.1,13.1/rA:26OOO1N1C3CC3C3C3C3C3CC3C2CHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s2;s1s2s3;s4s6;s12;s6;s7;s8;s9;s10;s11;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14615.inp" -scrdir="/scratch/" chk=000231881.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 000231881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 15 15 15 6 13 12 13 13 14 6 7 8 14 16 9 17 10 18 11 19 11 20 21 15 22 23 24 25 26 1.4729 1.3815 1.4769 1.3588 1.2085 1.1533 1.5088 1.4022 1.4014 1.4696 1.1253 1.3971 1.0893 1.3977 1.0923 1.3996 1.0894 1.3983 1.0895 1.0896 1.5098 1.1039 1.1076 1.0975 1.0991 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 6 6 7 1 1 1 5 5 14 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 2 2 2 15 15 22 1 1 2 12 12 12 24 24 25 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 15 15 15 15 15 15 13 13 7 8 8 5 14 16 14 16 16 9 17 17 10 18 18 11 19 19 11 20 20 10 21 21 15 22 23 22 23 23 2 3 3 24 25 26 25 26 26 115.1588 115.6932 119.3604 120.2262 120.4134 105.0013 106.3521 109.281 112.1133 113.1643 110.5225 119.5475 120.6178 119.8345 119.68 119.7013 120.6151 120.1842 119.8367 119.979 120.0704 119.8225 120.107 120.1028 119.9143 119.9828 110.2761 108.363 99.0904 113.256 113.6793 111.1647 105.9022 125.4 128.6832 111.4934 111.7999 111.5821 107.4974 107.1935 107.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 4 4 14 14 6 6 15 15 -1 -2 180.0262 estimate D2E/DX2|estimate D2E/DX2 179.8487 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 13 13 13 6 6 13 13 13 12 12 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 20 2 2 2 22 22 22 23 23 23 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 6 6 6 13 13 12 12 12 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 5 14 16 2 3 15 22 23 1 3 1 14 16 1 14 16 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 10 21 10 21 9 21 9 21 24 25 26 24 25 26 24 25 26 -142.378 98.6242 -20.6969 -178.1353 3.1552 -72.0833 52.398 168.3981 178.3911 -2.9564 140.2701 -104.6742 21.1603 -39.6678 75.388 -158.7776 179.6697 -0.1671 -0.3925 179.7707 -179.9946 0.7025 0.0682 -179.2347 0.3843 -179.708 -179.7776 0.1301 0.2655 -179.8213 179.562 -0.5248 -0.0533 179.9131 -179.9609 0.0055 -0.274 179.7597 179.8131 -0.1532 -170.0119 -49.646 70.1593 68.3658 -171.2684 -51.463 -59.7735 60.5924 -179.6022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5685 LenP2D= 19032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.88D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00354 0.00575 0.00659 0.01602 0.01982 0.02072 0.02097 0.02103 0.02107 0.02109 0.02116 0.02117 0.02169 0.02311 0.05071 0.05551 0.05693 0.05830 0.05959 0.07553 0.07910 0.08939 0.10487 0.11479 0.12219 0.13748 0.15135 0.15840 0.15911 0.15998 0.16004 0.16007 0.16024 0.16066 0.20057 0.21120 0.22020 0.22059 0.23102 0.23734 0.24448 0.24783 0.26020 0.27217 0.28978 0.31174 0.31421 0.31989 0.32908 0.33216 0.33440 0.33680 0.33969 0.34548 0.34714 0.34867 0.34882 0.34909 0.35816 0.36140 0.38679 0.41644 0.41950 0.44932 0.45807 0.46006 0.47791 0.52063 0.55706 0.86475 1.18078 RFO step: Lambda=-4.03096826D-08. 1 2 0.00134440 0.00000069 0.00000042 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.86842 2.63350 2.83945 2.59124 2.37032 2.25186 2.87283 2.67891 2.67708 2.78313 2.09186 2.66773 2.07112 2.66651 2.07131 2.67283 2.06970 2.67365 2.06963 2.07044 2.88965 2.08640 2.08027 2.08958 2.08490 2.08428 1.98490 2.01549 2.07194 2.11849 2.09246 1.92777 1.83259 1.86899 1.99070 1.92330 1.91491 2.09410 2.08832 2.10071 2.09401 2.09261 2.09656 2.09579 2.09141 2.09598 2.09663 2.09180 2.09474 2.09338 2.09513 2.09466 1.93316 1.89295 1.79430 1.95033 1.95996 1.92619 1.87120 2.19298 2.21900 1.91042 1.93511 1.93814 1.88806 1.88648 1.90431 3.15129 3.11310 -1.64226 2.48731 0.45228 3.08780 -0.05003 -1.44663 0.69965 2.73951 3.09318 -0.05224 1.64507 -2.57915 -0.41650 -1.47026 0.58871 2.75136 -3.11309 0.01659 0.00264 3.13232 3.11214 -0.03378 -0.00288 3.13438 -0.00138 -3.13982 -3.13097 0.01377 0.00186 3.13916 -3.13539 0.00191 0.00036 -3.13764 3.13879 0.00079 -0.00060 3.13740 -3.13789 0.00011 -3.04196 -0.96041 1.15974 1.12854 -3.07308 -0.95293 -1.04689 1.03467 -3.12836 0.00007 0.00004 0.00001 0.00006 -0.00008 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00005 0.00001 0.00005 -0.00004 -0.00001 -0.00010 0.00007 0.00000 -0.00002 0.00006 -0.00002 0.00002 0.00002 -0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00001 0.00005 0.00003 0.00001 0.00004 -0.00005 -0.00007 0.00000 -0.00003 -0.00158 -0.00155 -0.00156 0.00033 0.00036 -0.00023 -0.00023 -0.00023 0.00030 0.00028 0.00029 0.00030 0.00031 0.00026 0.00027 0.00028 0.00000 0.00005 0.00002 0.00007 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00006 -0.00005 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00001 -0.00005 0.00001 0.00004 0.00000 0.00003 -0.00042 -0.00033 -0.00039 -0.00039 -0.00031 -0.00037 -0.00043 -0.00034 -0.00041 0.00013 0.00006 0.00002 0.00010 -0.00008 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00006 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00005 0.00007 0.00001 -0.00005 0.00004 -0.00004 -0.00011 0.00002 -0.00002 0.00004 0.00012 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00010 0.00008 0.00004 -0.00002 -0.00008 -0.00010 -0.00002 -0.00002 0.00004 -0.00001 0.00007 0.00001 0.00000 -0.00005 -0.00001 0.00008 0.00013 0.00023 0.00035 0.00026 -0.00020 -0.00036 -0.00001 0.00008 0.00001 -0.00040 -0.00024 0.00028 0.00009 0.00026 0.00028 0.00009 0.00026 -0.00009 -0.00004 -0.00010 -0.00005 0.00009 0.00007 0.00010 0.00007 0.00006 0.00005 0.00002 0.00000 -0.00007 -0.00012 -0.00004 -0.00010 -0.00003 0.00007 -0.00002 0.00009 0.00003 -0.00007 0.00009 -0.00002 -0.00051 -0.00047 -0.00044 -0.00066 -0.00063 -0.00059 -0.00044 -0.00041 -0.00038 0.00021 0.00009 0.00003 0.00010 -0.00009 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00010 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00008 0.00006 -0.00009 0.00003 -0.00014 -0.00004 0.00002 -0.00004 0.00010 0.00010 -0.00002 0.00004 -0.00003 -0.00002 -0.00001 0.00004 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00006 0.00007 0.00004 0.00000 -0.00006 -0.00010 -0.00004 0.00002 0.00003 0.00004 0.00009 0.00002 0.00003 -0.00010 -0.00008 0.00008 0.00010 -0.00135 -0.00120 -0.00130 0.00013 0.00000 -0.00024 -0.00016 -0.00022 -0.00010 0.00004 0.00056 0.00038 0.00056 0.00054 0.00037 0.00055 -0.00009 0.00001 -0.00007 0.00002 0.00009 0.00008 0.00007 0.00006 0.00006 0.00005 -0.00004 -0.00005 -0.00006 -0.00010 -0.00005 -0.00009 -0.00004 0.00003 -0.00003 0.00004 0.00004 -0.00003 0.00009 0.00002 -0.00092 -0.00080 -0.00083 -0.00105 -0.00093 -0.00096 -0.00088 -0.00075 -0.00078 2.86864 2.63359 2.83948 2.59133 2.37023 2.25186 2.87281 2.67889 2.67707 2.78310 2.09186 2.66774 2.07110 2.66646 2.07131 2.67279 2.06970 2.67365 2.06962 2.07043 2.88955 2.08640 2.08029 2.08959 2.08490 2.08429 1.98490 2.01556 2.07201 2.11840 2.09248 1.92763 1.83255 1.86901 1.99066 1.92340 1.91501 2.09408 2.08836 2.10069 2.09398 2.09260 2.09660 2.09579 2.09137 2.09601 2.09665 2.09179 2.09474 2.09338 2.09516 2.09464 1.93322 1.89302 1.79434 1.95033 1.95991 1.92609 1.87115 2.19299 2.21903 1.91046 1.93520 1.93815 1.88810 1.88638 1.90422 3.15137 3.11320 -1.64360 2.48612 0.45098 3.08793 -0.05004 -1.44686 0.69950 2.73930 3.09309 -0.05220 1.64563 -2.57876 -0.41594 -1.46972 0.58908 2.75191 -3.11318 0.01660 0.00257 3.13234 3.11223 -0.03370 -0.00281 3.13444 -0.00132 -3.13977 -3.13101 0.01372 0.00180 3.13905 -3.13544 0.00181 0.00031 -3.13761 3.13876 0.00083 -0.00055 3.13737 -3.13780 0.00013 -3.04289 -0.96121 1.15891 1.12749 -3.07402 -0.95389 -1.04776 1.03392 -3.12915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.005385 0.001344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.620028e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 15 15 15 6 13 12 13 13 14 6 7 8 14 16 9 17 10 18 11 19 11 20 21 15 22 23 24 25 26 1.5179 1.3936 1.5026 1.3712 1.2543 1.1916 1.5202 1.4176 1.4167 1.4728 1.107 1.4117 1.096 1.4111 1.0961 1.4144 1.0952 1.4148 1.0952 1.0956 1.5291 1.1041 1.1008 1.1058 1.1033 1.103 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 6 6 7 1 1 1 5 5 14 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 2 2 2 15 15 22 1 1 2 12 12 12 24 24 25 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 15 15 15 15 15 15 13 13 7 8 8 5 14 16 14 16 16 9 17 17 10 18 18 11 19 19 11 20 20 10 21 21 15 22 23 22 23 23 2 3 3 24 25 26 25 26 26 113.7265 115.4789 118.7137 121.3803 119.8889 110.4532 104.9998 107.0854 114.0585 110.197 109.7162 119.9828 119.6518 120.3618 119.9778 119.8978 120.124 120.0801 119.8288 120.0909 120.1282 119.8515 120.0199 119.9421 120.0423 120.0154 110.7621 108.4578 102.806 111.7455 112.2977 110.3624 107.2117 125.6484 127.1396 109.459 110.8735 111.047 108.1781 108.0875 109.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 4 14 6 15 -1 180.5555 -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 13 13 13 6 6 13 13 13 12 12 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 20 2 2 2 22 22 22 23 23 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 6 6 6 13 13 12 12 12 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 5 14 16 2 3 15 22 23 1 3 1 14 16 1 14 16 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 10 21 10 21 9 21 9 21 24 25 26 24 25 26 24 25 -94.0944 142.5126 25.9136 176.9177 -2.8668 -82.8856 40.0871 156.9626 177.2263 -2.9934 94.2554 -147.7742 -23.8637 -84.2396 33.7308 157.6413 -178.3669 0.9504 0.1512 179.4684 178.3126 -1.9355 -0.1649 179.5869 -0.079 -179.8986 -179.3914 0.7891 0.1066 179.8605 -179.6446 0.1092 0.0204 -179.7738 179.8395 0.0453 -0.0342 179.76 -179.7877 0.0065 -174.2917 -55.0272 66.4485 64.6608 -176.0748 -54.599 -59.9822 59.2823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 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0.00319 -0.00477 -0.01109 -0.01679 0.02773 0.05588 0.01746 -0.01400 0.02358 -0.03405 0.04325 0.02398 -0.03653 0.11950 -0.03951 0.00003 -0.09210 -0.02178 0.04765 0.00791 -0.00696 -0.01348 0.01418 -0.00444 -0.00145 0.01688 -0.00533 -0.04164 -0.05676 0.01247 -0.07476 -0.24145 -0.10197 -0.03981 -0.13455 -0.70798 -0.44181 0.11449 -0.04693 0.01727 0.31823 -0.98200 -0.04076 0.29025 0.69200 -0.48496 -1.17761 1.17582 0.08429 -0.10531 -0.25509 -0.32388 -0.33715 0.20820 -0.33302 0.28739 -0.25396 -0.07677 0.09087 0.00610 -0.13735 -0.23212 -0.28569 -0.14554 0.35393 -0.24232 -0.25238 0.21920 -0.03822 -0.11065 0.02310 0.06935 0.19160 0.21569 0.10973 -0.23639 0.37424 0.43725 -0.28323 -0.00098 0.14826 0.40085 -0.11775 0.68055 -0.04319 -0.04133 0.06531 -0.03488 -0.01100 -0.09589 0.14162 -0.06720 -0.01491 -0.02915 0.10736 0.08239 0.20206 0.39085 -0.02703 -0.21183 -0.77326 0.20167 0.28808 -0.74761 -0.05189 0.56874 0.23431 0.30078 0.18817 0.35319 -0.33188 -0.20418 1.46701 0.24896 -0.08618 -0.38714 2.06361 -0.04850 -0.54210 0.42269 -0.22672 0.18627 -0.24512 -0.21022 -0.00872 0.20643 0.15638 -0.21486 -0.02955 -0.03706 -0.08017 0.02472 0.00045 -0.00530 0.00158 -0.14861 0.00029 0.00089 -0.00200 0.00030 -0.00538 0.01237 -0.03273 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13239 0.85923 0.95258 0.90561 1.02786 1.14163 1.25853 0.20736 0.34132 0.43016 1.13236 0.85930 0.95380 0.87439 1.04825 1.13606 1.25375 0.22088 0.31182 0.43797 1.13245 0.85923 0.97220 0.83517 1.24212 1.10218 1.07205 0.40699 0.27064 0.35144 1.16038 0.82962 0.95191 0.72653 0.82443 0.87636 1.03701 0.20113 0.18678 0.16146 1.17434 0.81398 0.75621 0.37158 0.87028 0.88616 0.85593 -0.12583 -0.08413 0.02443 1.17437 0.81395 0.74023 0.68546 0.86145 0.80976 0.91838 0.03511 0.04183 0.14144 1.17436 0.81404 0.75296 0.54394 0.90848 0.88967 0.83145 0.10284 0.22092 0.19778 1.17436 0.81401 0.75450 0.54435 0.92031 0.87431 0.83269 0.09600 0.10719 0.21708 1.17439 0.81413 0.75676 0.50909 0.90908 0.87706 0.83551 0.08409 0.06584 0.19375 1.17439 0.81411 0.75652 0.51311 0.90008 0.89222 0.82900 0.00431 0.18214 0.15705 1.17440 0.81414 0.75755 0.52258 0.92237 0.87307 0.82114 0.14876 0.07543 0.12526 1.17444 0.81417 0.75442 0.59880 0.68212 0.96996 0.92877 0.04157 0.17156 0.13273 1.17441 0.81427 0.80738 0.11059 0.82806 0.85292 0.81544 0.05031 0.09429 0.12912 1.17457 0.81372 0.78251 0.29446 0.80083 0.83627 0.91914 0.21893 0.20872 0.11297 1.17418 0.81440 0.72703 0.67271 0.90771 0.92089 0.91164 0.18482 0.19286 0.18026 0.49315 0.21707 0.51861 0.23871 0.51322 0.21974 0.51831 0.24649 0.51788 0.24600 0.51816 0.24499 0.51237 0.25686 0.51319 0.25878 0.50924 0.26262 0.50870 0.25329 0.50750 0.23235 -0.1561 -2.1268 -3.0096 3.6885 -63.9311 -88.3687 -95.2849 4.0224 -1.7367 -7.5121 18.5971 -5.8404 -12.7567 4.0224 -1.7367 -7.5121 -19.1263 35.5617 -54.5116 15.4331 -26.9179 -26.4082 7.7435 -5.2174 -21.2314 -18.1647 -3563.1110 -710.4166 -654.4277 -11.0906 -35.8844 -69.0457 -124.5726 19.3383 -146.9377 -757.3582 -783.8969 -250.0210 -23.8729 23.1229 -2.7368 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 0 194.12259999999992 AuxInfo=1/0/N:15,12,11,9,10,7,8,14,5,6,13,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,11.3,12.1,13.1/rA:26OOO1N1C3CC3C3C3C3C3CC3C2CHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s2;s1s2s3;s4s6;s12;s6;s7;s8;s9;s10;s11;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.225586 0.000000 2.356462 2.351691 0.000000 3.401218 5.464899 5.115462 0.000000 2.495572 4.368446 3.476888 3.564997 0.000000 1.517904 3.618036 2.760974 2.664208 1.520238 0.000000 3.360539 4.756272 3.399183 4.831962 1.417619 2.528151 0.000000 3.303774 5.200121 4.766390 3.701960 1.416651 2.561425 2.453175 0.000000 4.580478 5.834150 4.647055 5.908848 2.450055 3.830738 1.411705 2.829057 0.000000 4.538186 6.199994 5.721380 5.027774 2.448591 3.851910 2.828142 1.411054 2.449473 0.000000 5.064456 6.478036 5.674387 5.991780 2.829061 4.348734 2.448467 2.448869 1.414401 1.414832 0.000000 3.622675 1.502571 2.798376 6.825596 5.562339 4.866819 5.660091 6.510198 6.670118 7.403386 7.476355 0.000000 1.393587 1.371224 1.254321 4.603032 3.275291 2.438936 3.620985 4.332705 4.845031 5.396109 5.611931 2.431177 0.000000 2.372816 4.531429 4.014729 1.191631 2.511110 1.472768 3.746042 2.955655 4.912407 4.340041 5.152824 5.875011 3.547162 0.000000 4.321295 2.494983 3.336021 7.093647 6.443076 5.462965 6.607773 7.484532 7.759644 8.516834 8.641347 1.529134 3.174731 6.272584 0.000000 2.125258 3.805789 2.292692 3.203845 2.167603 1.106966 2.633825 3.440373 4.033350 4.599236 4.836298 4.809300 2.469294 2.120005 5.216985 0.000000 3.452002 4.547616 2.754786 5.182841 2.179022 2.717092 1.095987 3.444081 2.181330 3.924078 3.443899 5.233294 3.336162 4.053902 6.053084 2.387991 0.000000 3.364877 5.353078 5.239918 3.124900 2.180893 2.776720 3.446024 1.096092 3.925138 2.178286 3.442723 6.774681 4.611028 2.656271 7.662574 3.795309 4.348309 0.000000 5.401794 6.407570 5.045807 6.885625 3.441758 4.702086 2.174993 3.924291 1.095237 3.442666 2.180237 7.044214 5.440458 5.863600 8.133030 4.719522 2.510501 5.020366 0.000000 5.339122 6.992018 6.726434 5.505951 3.440423 4.733496 3.923336 2.174620 3.442080 1.095198 2.179831 8.243663 6.295213 4.998936 9.383239 5.563566 5.019275 2.506293 4.348050 0.000000 6.121999 7.426222 6.655819 7.012279 3.924689 5.444327 3.440994 3.440957 2.180042 2.180141 1.095632 8.360034 6.621991 6.219837 9.583486 5.909981 4.349541 4.347049 2.512039 2.510831 0.000000 3.897698 2.127715 2.504465 7.164277 5.414935 4.916464 5.236400 6.462068 6.155134 7.224455 7.091291 1.104075 2.570761 6.113342 2.192761 4.730005 4.692051 6.898335 6.379640 8.130966 7.920528 0.000000 4.258426 2.050072 3.792626 7.495630 6.196788 5.618811 6.334452 6.983937 7.220339 7.794814 7.903748 1.100829 3.254101 6.581268 2.197144 5.711543 6.023582 7.198431 7.599626 8.549036 8.725006 1.810144 0.000000 5.374251 3.446995 4.160954 8.186845 7.397587 6.488429 7.433002 8.464410 8.519812 9.431112 9.458297 2.165066 4.158861 7.352281 1.105759 6.182526 6.807817 8.695313 8.790045 10.311502 10.355936 2.558052 2.534154 0.000000 4.441887 2.720807 3.996403 6.947757 6.782346 5.682649 7.155225 7.707636 8.347476 8.824106 9.112758 2.181218 3.559159 6.268034 1.103284 5.561652 6.709032 7.729857 8.829981 9.618784 10.085436 3.107834 2.550024 1.789170 0.000000 4.156796 2.814079 2.855515 6.662983 6.128186 5.053622 6.246286 7.287930 7.479190 8.366765 8.453107 2.183155 3.001415 5.846259 1.102955 4.615585 5.585389 7.505239 7.831706 9.290964 9.429019 2.517364 3.111739 1.787879 1.797347 0.000000 0.9341751 0.3399940 0.2779824 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 6328 NPrTT= 32733 LenC2= 5711 LenP2D= 19082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.03D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -704.967661126664 -704.904807399348 0.062853727316 -705.141344732951 -0.236537333603 -705.188181403094 -0.046836670143 -705.255410057609 -0.067228654515 -705.258228904230 -0.002818846621 -705.258822986114 -0.000594081883 -705.258906788223 -0.000083802109 -705.258913162101 -0.000006373878 -705.258913583411 -0.000000421310 -705.258913730674 -0.000000147263 -705.258913746173 -0.000000015499 -705.258913840789 -0.000000094617 -705.258913858911 -0.000000018122 -705.258913860520 -0.000000001608 -705.258913860567 -0.000000000047 -705.258913860589 -0.000000000022 -705.258913861 17 7.026430960595e+02 -3.494214116729e+03 1.162521318578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.14074492e-02 -8.36751217e-01 -1.18405225e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000188839 -0.008065557 0.004365936 0.006346100 -0.005372472 0.004189464 -0.020631672 0.051722646 -0.032338575 -0.006118102 0.040963891 0.078718370 -0.000933593 0.009087049 -0.004803423 -0.000606566 0.002004771 -0.005768001 -0.002310081 0.004559414 -0.001725879 -0.005786066 -0.004622690 0.007972073 0.008302003 0.004115213 -0.006537931 0.000561937 -0.007947631 0.005460320 0.010588815 -0.002998109 -0.002625302 0.000382942 -0.014407834 -0.001881612 0.015756379 -0.041401760 0.023973034 0.005162884 -0.031888443 -0.073696546 -0.006920152 0.010349436 0.005111034 0.004646928 -0.005257262 0.009433179 -0.002055146 0.003946704 -0.002040715 -0.000806522 -0.000717866 0.000490833 0.002671143 0.001687093 -0.002683197 0.001017884 -0.003284431 0.001813472 0.003791060 -0.001541426 -0.000725214 -0.002846098 -0.000169272 -0.000513028 -0.007106219 0.004882747 -0.004229253 -0.004334008 -0.002161418 -0.002505622 0.000799514 -0.003917934 0.002573449 0.000615474 0.000435141 -0.002026867 0.078718370 0.017039220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -705.272824911346 -705.272842780881 -0.000017869535 -705.272842665011 0.000000115870 -705.272842832942 -0.000000167931 -705.272842854480 -0.000000021538 -705.272842862410 -0.000000007931 -705.272842862750 -0.000000000340 -705.272842862735 0.000000000016 -705.272842862747 -0.000000000013 -705.272842863 9 7.018666842026e+02 -3.480908578931e+03 1.156360455860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 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 -18.829402 -18.824512 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3.095091 2.935041 5.187698 4.992632 5.372563 57.408791 57.396032 57.408501 57.413195 57.407577 57.407887 57.381481 57.397093 57.383318 57.396873 57.381377 80.060626 105.849135 105.846214 105.841768 7.018666842026D+02 PT2928.300S 2017-12-20T22:07:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.256682 -0.228577 -0.244480 0.044391 0.457066 -0.221978 -0.436454 -0.334791 -0.219688 -0.222929 -0.234699 -0.268550 0.323213 -0.162116 -0.686499 0.289774 0.242682 0.267044 0.235206 0.236118 0.236849 0.230771 0.228030 0.228135 0.238011 0.260155 0.00000 -10.01843 -9.97219 -9.96331 -9.94040 -9.92465 -9.92460 -9.92444 -9.92301 -9.92276 -9.90406 -1.05833 -0.97693 -0.95288 -0.85280 -0.80006 -0.74594 -0.71199 -0.69293 -0.67113 -0.60872 -0.57082 -0.55919 -0.53678 -0.50295 -0.49394 -0.47507 -0.44746 -0.43658 -0.42885 -0.42236 -0.40826 -0.40179 -0.39008 -0.37845 -0.36749 -0.35243 -0.34030 -0.33777 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13248 0.85916 0.96026 0.90226 1.06213 1.17765 1.15478 0.26864 0.37444 0.33816 1.13240 0.85928 0.95551 0.88484 1.07296 1.15601 1.18939 0.25992 0.34002 0.38071 1.13253 0.85917 0.97281 0.86127 1.21175 1.08676 1.08305 0.43101 0.33468 0.31670 1.16048 0.82957 0.95743 0.76089 0.81938 0.83878 1.03827 0.21831 0.20741 0.15907 1.17437 0.81400 0.75572 0.37910 0.85510 0.82697 0.91346 -0.08986 0.07484 -0.19001 1.17440 0.81392 0.74127 0.67985 0.82775 0.85138 0.89727 0.03364 0.09647 0.10644 1.17440 0.81403 0.75462 0.56478 0.89068 0.80844 0.91097 0.14966 0.23203 0.09762 1.17439 0.81401 0.75413 0.56946 0.87221 0.79487 0.94325 0.08440 0.15854 0.19746 1.17441 0.81414 0.75594 0.52652 0.86911 0.79981 0.93633 0.04049 0.15544 0.15284 1.17441 0.81415 0.75670 0.52401 0.88312 0.80783 0.91433 0.12298 0.20994 0.01087 1.17444 0.81416 0.75809 0.53639 0.88707 0.79758 0.91173 0.15628 0.18084 0.01392 1.17447 0.81418 0.75294 0.61188 0.78356 0.96270 0.82147 0.06580 0.16720 0.11786 1.17452 0.81428 0.80934 0.13657 0.80582 0.82041 0.82331 0.06057 0.10268 0.11183 1.17461 0.81370 0.78385 0.33669 0.78820 0.80230 0.92680 0.21810 0.22239 0.11444 1.17422 0.81441 0.72782 0.67471 0.88298 0.90922 0.92953 0.14775 0.18541 0.21382 0.49944 0.21171 0.51252 0.22314 0.51275 0.23517 0.51521 0.25128 0.51499 0.25098 0.51518 0.24981 0.51084 0.25309 0.51522 0.25200 0.50624 0.27189 0.50762 0.25589 0.50796 0.24456 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.229947 -0.231041 -0.289730 0.010417 0.486326 -0.222374 -0.397228 -0.362729 -0.225033 -0.218346 -0.230489 -0.272048 0.340666 -0.181066 -0.659871 0.288847 0.264337 0.252074 0.233508 0.234022 0.235011 0.236070 0.232784 0.221863 0.236491 0.247485 0.00000 -1.85774385e-01 -6.43660079e-01 -1.64684312e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4722 -1.6360 -4.1859 4.5190 -65.7952 -88.7224 -98.5204 -1.5920 1.0701 -2.5089 18.5508 -4.3764 -14.1744 -1.5920 1.0701 -2.5089 -30.7920 55.0535 -142.4868 -0.1230 -27.9287 -47.1384 9.5258 -11.3618 -34.9318 -18.8827 -3242.9758 -523.0024 -1375.8263 -69.5605 -48.3589 -35.8771 -157.2523 -146.0843 -260.3722 -663.3820 -758.7445 -318.8429 -18.6849 -18.6296 -37.4955 0 -705.2728429 4.779E-9 2.325E-5 13.7920648,-3.2537695,-10.5382953,-1.1836176,0.7955562,-1.8652988 C01 [X(C11H11N1O3)] -0.1857744 -0.6436601 -1.6468431 @ -0.000013452 -0.000042873 0.000042466 -0.000030957 -0.000032326 0.000002092 -0.000010586 -0.000042530 0.000060909 0.000004099 -0.000004513 -0.000010588 0.000022344 -0.000026781 0.000005412 0.000047984 0.000069330 -0.000000368 -0.000006382 0.000005159 -0.000018768 -0.000006908 0.000003302 0.000000263 0.000014780 -0.000009253 0.000017842 -0.000011415 0.000006925 -0.000008725 -0.000011087 -0.000003683 -0.000002989 -0.000007757 0.000038459 0.000022385 0.000023791 0.000078143 -0.000097548 -0.000008714 -0.000003504 -0.000001302 0.000022375 -0.000025885 0.000000485 0.000003227 0.000000949 -0.000001935 0.000011169 -0.000008676 0.000005449 -0.000004085 -0.000002808 -0.000001134 -0.000002702 -0.000003178 0.000001426 -0.000002135 0.000001409 0.000003016 -0.000003522 -0.000002770 0.000006882 -0.000013796 -0.000010699 -0.000007817 -0.000009544 -0.000004093 -0.000003930 0.000001253 0.000010482 -0.000008559 -0.000004537 0.000007960 -0.000007666 -0.000003440 0.000001454 0.000002699 194.12259999999992 AuxInfo=1/0/N:15,12,11,9,10,7,8,14,5,6,13,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,11.3,12.1,13.1/rA:26OOO1N1C3CC3C3C3C3C3CC3C2CHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s2;s1s2s3;s4s6;s12;s6;s7;s8;s9;s10;s11;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000231881 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:15,12,11,9,10,7,8,14,5,6,13,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,11.3,12.1,13.1/rA:26OOO1N1C3CC3C3C3C3C3CC3C2CHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s2;s1s2s3;s4s6;s12;s6;s7;s8;s9;s10;s11;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15557.inp" -scrdir="/scratch/" chk=000231881-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 000231881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000053 0.058047 0.018677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.318887e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 917.4085718265 172 404 172 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,12,11,9,10,7,8,14,5,6,13,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,11.3,12.1,13.1/rA:26OOO1N1C3CC3C3C3C3C3CC3C2CHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s2;s1s2s3;s4s6;s12;s6;s7;s8;s9;s10;s11;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.225586 0.000000 2.356462 2.351692 0.000000 3.401218 5.464899 5.115462 0.000000 2.495572 4.368446 3.476887 3.564998 0.000000 1.517904 3.618037 2.760974 2.664208 1.520238 0.000000 3.360539 4.756272 3.399183 4.831963 1.417619 2.528151 0.000000 3.303774 5.200121 4.766390 3.701961 1.416651 2.561425 2.453175 0.000000 4.580478 5.834150 4.647055 5.908847 2.450055 3.830737 1.411704 2.829057 0.000000 4.538186 6.199994 5.721379 5.027774 2.448591 3.851910 2.828142 1.411054 2.449472 0.000000 5.064456 6.478037 5.674387 5.991781 2.829061 4.348734 2.448467 2.448869 1.414401 1.414832 0.000000 3.622675 1.502571 2.798377 6.825597 5.562339 4.866819 5.660090 6.510198 6.670118 7.403386 7.476355 0.000000 1.393587 1.371225 1.254321 4.603032 3.275290 2.438937 3.620985 4.332704 4.845031 5.396108 5.611931 2.431177 0.000000 2.372816 4.531430 4.014729 1.191631 2.511110 1.472768 3.746042 2.955655 4.912407 4.340041 5.152824 5.875011 3.547162 0.000000 4.321296 2.494983 3.336021 7.093648 6.443076 5.462965 6.607774 7.484532 7.759644 8.516834 8.641347 1.529135 3.174731 6.272585 0.000000 2.125257 3.805789 2.292692 3.203845 2.167603 1.106966 2.633825 3.440373 4.033350 4.599236 4.836298 4.809299 2.469294 2.120005 5.216985 0.000000 3.452002 4.547616 2.754786 5.182841 2.179022 2.717092 1.095986 3.444081 2.181329 3.924077 3.443899 5.233294 3.336163 4.053902 6.053085 2.387992 0.000000 3.364877 5.353078 5.239918 3.124901 2.180894 2.776720 3.446025 1.096092 3.925137 2.178285 3.442723 6.774681 4.611028 2.656270 7.662575 3.795309 4.348309 0.000000 5.401794 6.407570 5.045808 6.885626 3.441758 4.702086 2.174993 3.924291 1.095237 3.442666 2.180237 7.044214 5.440458 5.863600 8.133030 4.719523 2.510501 5.020366 0.000000 5.339121 6.992018 6.726434 5.505951 3.440423 4.733495 3.923336 2.174621 3.442080 1.095199 2.179831 8.243663 6.295212 4.998936 9.383239 5.563566 5.019274 2.506292 4.348050 0.000000 6.121999 7.426222 6.655820 7.012280 3.924689 5.444327 3.440994 3.440958 2.180043 2.180141 1.095632 8.360035 6.621991 6.219837 9.583486 5.909981 4.349541 4.347050 2.512039 2.510831 0.000000 3.897698 2.127715 2.504466 7.164277 5.414935 4.916464 5.236399 6.462067 6.155134 7.224454 7.091291 1.104076 2.570761 6.113342 2.192761 4.730004 4.692051 6.898335 6.379640 8.130966 7.920528 0.000000 4.258427 2.050072 3.792627 7.495630 6.196788 5.618812 6.334452 6.983937 7.220338 7.794814 7.903748 1.100829 3.254102 6.581269 2.197143 5.711543 6.023582 7.198431 7.599626 8.549036 8.725006 1.810144 0.000000 5.374251 3.446995 4.160954 8.186846 7.397587 6.488429 7.433001 8.464409 8.519811 9.431111 9.458297 2.165066 4.158861 7.352282 1.105759 6.182526 6.807817 8.695313 8.790045 10.311502 10.355936 2.558052 2.534154 0.000000 4.441888 2.720806 3.996403 6.947757 6.782345 5.682650 7.155225 7.707636 8.347476 8.824106 9.112758 2.181218 3.559159 6.268034 1.103284 5.561652 6.709032 7.729857 8.829982 9.618784 10.085436 3.107834 2.550024 1.789171 0.000000 4.156796 2.814080 2.855515 6.662983 6.128186 5.053622 6.246286 7.287929 7.479190 8.366764 8.453107 2.183155 3.001415 5.846259 1.102956 4.615585 5.585389 7.505239 7.831707 9.290964 9.429019 2.517364 3.111740 1.787879 1.797348 0.000000 C11H11NO3 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 0 194.12259999999992 AuxInfo=1/0/N:15,12,11,9,10,7,8,14,5,6,13,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,11.3,12.1,13.1/rA:26OOO1N1C3CC3C3C3C3C3CC3C2CHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s2;s1s2s3;s4s6;s12;s6;s7;s8;s9;s10;s11;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9341750 0.3399940 0.2779824 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= 6328 NPrTT= 32733 LenC2= 5711 LenP2D= 19082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.03D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -704.991662620446 -704.873855112448 0.117807507998 -705.139972412316 -0.266117299868 -705.183664072636 -0.043691660319 -705.266145328393 -0.082481255758 -705.271412283164 -0.005266954771 -705.272711716423 -0.001299433258 -705.272859850006 -0.000148133583 -705.272871287700 -0.000011437694 -705.272873709725 -0.000002422025 -705.272819989656 0.000053720069 -705.272820176309 -0.000000186653 -705.272820130792 0.000000045517 -705.272820220506 -0.000000089714 -705.272820228717 -0.000000008211 -705.272820229720 -0.000000001003 -705.272820229761 -0.000000000040 -705.272820229780 -0.000000000020 -705.272820230 18 7.018668285355e+02 -3.480908885122e+03 1.156360664530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281474. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.87D-15 1.23D-09 XBig12= 2.33D+02 7.16D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 1.20D+02 2.70D+00. 78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 9.35D-01 1.23D-01. 78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 4.99D-04 1.92D-03. 59 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 6.14D-08 5.91D-05. 8 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 8.40D-12 3.09D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 1.11D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.017 5.297 138.009 12.649 -11.538 96.224 233.165 8.008 267.139 35.476 -48.045 195.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1151.100S 2017-12-20T22:12:29.000+01:00 -18.82938 -18.82450 -18.78003 -14.03283 -10.08472 -10.01843 -9.97218 -9.96331 -9.94041 -9.92465 -9.92459 -9.92444 -9.92301 -9.92276 -9.90406 -1.05832 -0.97692 -0.95288 -0.85280 -0.80005 -0.74593 -0.71199 -0.69294 -0.67114 -0.60872 -0.57082 -0.55920 -0.53677 -0.50294 -0.49393 -0.47506 -0.44746 -0.43657 -0.42884 -0.42235 -0.40826 -0.40180 -0.39009 -0.37845 -0.36748 -0.35243 -0.34030 -0.33777 -0.33340 -0.32097 -0.31782 -0.31126 -0.31081 -0.30592 -0.27805 -0.27279 -0.25791 -0.24369 -0.24314 -0.07893 -0.05498 -0.04398 -0.03372 -0.02214 0.03271 0.06728 0.06924 0.08230 0.09145 0.09356 0.10991 0.11689 0.12006 0.12562 0.14044 0.14467 0.15001 0.15207 0.15780 0.17451 0.18611 0.19746 0.20234 0.20849 0.21191 0.22535 0.24430 0.24825 0.25284 0.25897 0.26583 0.27232 0.28162 0.29137 0.29587 0.30895 0.31142 0.32052 0.32637 0.33824 0.34245 0.35574 0.36034 0.37783 0.38383 0.38496 0.39606 0.40431 0.40982 0.41932 0.43857 0.44442 0.45005 0.46960 0.48046 0.48990 0.49822 0.54404 0.55292 0.58786 0.59882 0.60260 0.61725 0.62051 0.63899 0.65450 0.70040 0.71193 0.73643 0.75095 0.78343 0.79380 0.80013 0.82201 0.83802 0.84406 0.87437 0.89177 0.90300 0.91963 0.93809 0.95995 0.98022 1.01419 1.02579 1.04799 1.05551 1.07046 1.08608 1.10323 1.11711 1.16342 1.20381 1.22783 1.25220 1.31188 1.31883 1.35903 1.47539 1.63998 1.68079 1.74278 22.27672 22.34131 22.46880 22.48915 22.53658 22.54780 22.60118 22.60436 22.64228 22.66479 22.75833 31.47022 41.47463 41.50596 41.51606 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.230026 -0.231039 -0.289846 0.010401 0.485995 -0.222375 -0.397061 -0.362678 -0.224977 -0.218364 -0.230454 -0.272074 0.340953 -0.180997 -0.659961 0.288837 0.264293 0.252061 0.233484 0.234041 0.234999 0.236083 0.232789 0.221884 0.236520 0.247513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C C C C C C C C -0.230026 -0.231039 -0.289846 0.010401 0.485995 0.066463 -0.132768 -0.110617 0.008507 0.015677 0.004545 0.196798 0.340953 -0.180997 0.045956 0.00000 3.52248866e-01 -1.74196961e+00 4.94489042e-02 1.57016798e+02 5.29692238e+00 1.38009204e+02 1.26485431e+01 -1.15383394e+01 9.62235337e+01 -14.7927 -6.2453 -0.0010 -0.0010 -0.0006 5.0069 27.9642 38.3054 49.8193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6535 37.9709 49.6032 81.2252 84.3968 110.0940 116.0744 177.1453 195.7936 238.7158 277.6945 312.1609 340.0852 358.4937 402.5263 418.7748 453.9557 511.4602 580.6096 614.7638 629.0006 665.7531 692.2087 702.8342 766.1260 788.0341 813.4971 835.4441 854.5562 858.3292 937.0757 950.4666 983.4070 988.1883 999.1005 1004.3114 1028.5897 1036.2570 1090.4283 1096.6723 1158.9146 1176.7129 1180.0332 1196.8297 1204.8920 1278.2523 1281.0864 1285.4057 1346.4004 1358.4582 1388.7912 1395.6345 1447.1948 1457.9620 1464.7307 1483.8148 1484.2988 1595.4875 1612.1618 1616.6309 2209.2518 2995.6919 3022.8397 3034.9545 3090.7427 3099.8477 3126.8072 3130.1553 3135.5295 3144.7893 3156.0054 3169.8121 4.6002 4.0846 3.5457 6.5091 5.0112 6.1315 5.1863 4.4300 2.4900 1.8037 4.1751 3.6916 6.1520 4.9237 2.8094 5.9572 4.6467 4.8344 5.5164 6.4512 6.9886 5.9982 10.4564 1.8193 2.0681 2.2976 1.5637 4.9157 4.7076 1.2787 1.5164 2.9149 1.5720 3.6899 3.6843 1.4310 2.1939 4.5562 1.6308 2.1713 1.7447 1.0726 3.5589 1.1957 2.2809 1.1186 1.6544 1.2736 1.2898 1.2738 6.9455 1.2308 2.1577 1.1004 1.0458 1.8621 1.1613 6.1121 5.9798 8.7283 12.5978 1.0363 1.0829 1.0608 1.0975 1.1020 1.1067 1.0853 1.0884 1.0927 1.0967 1.1017 0.0021 0.0035 0.0051 0.0253 0.0210 0.0438 0.0412 0.0819 0.0562 0.0606 0.1897 0.2119 0.4192 0.3728 0.2682 0.6155 0.5642 0.7451 1.0957 1.4365 1.6291 1.5664 2.9519 0.5295 0.7152 0.8407 0.6097 2.0215 2.0255 0.5551 0.7845 1.5515 0.8957 2.1230 2.1668 0.8504 1.3676 2.8826 1.1425 1.5386 1.3806 0.8750 2.9198 1.0091 1.9510 1.0768 1.5998 1.2399 1.3776 1.3850 7.8927 1.4125 2.6626 1.3782 1.3220 2.4155 1.5074 9.1671 9.1569 13.4401 36.2273 5.4795 5.8302 5.7569 6.1772 6.2389 6.3750 6.2654 6.3049 6.3670 6.4361 6.5219 0.5980 0.3934 0.6606 2.7123 0.1691 2.0159 1.5451 1.8708 5.4187 4.0677 7.6763 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